Stage_1/0.005_-e4 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 19:38:03
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 1.50
4 0.948 0.600 0.806- 123 1.23 111 1.40 3 1.50
5 0.097 0.661 0.915- 146 1.09 3 1.39 6 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 1.49
8 0.084 0.464 0.001- 147 1.09 7 1.39 2 1.39
9 0.215 0.532 0.124- 124 1.22 112 1.42 7 1.49
10 0.224 0.692 0.055- 125 1.22 112 1.43 6 1.48
11 0.272 0.673 0.231- 12 1.39 16 1.40 112 1.42
12 0.341 0.749 0.241- 148 1.09 11 1.39 13 1.39
13 0.347 0.802 0.330- 149 1.09 12 1.39 14 1.39
14 0.284 0.777 0.408- 121 1.37 13 1.39 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 1.40
17 0.331 0.911 0.521- 22 1.39 121 1.39 18 1.39
18 0.435 0.918 0.523- 152 1.09 19 1.39 17 1.39
19 0.478 0.002 0.566- 153 1.09 18 1.39 20 1.39
20 0.418 0.077 0.605- 19 1.39 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 1.48
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 29 1.39 24 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 1.48
33 0.688 0.636 0.932- 34 1.40 38 1.41 114 1.42
34 0.762 0.631 0.004- 158 1.09 35 1.39 33 1.40
35 0.836 0.703 0.006- 159 1.09 34 1.39 36 1.40
36 0.833 0.782 0.939- 37 1.39 35 1.40 126 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 1.41
39 0.934 0.889 0.032- 126 1.39 44 1.40 40 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 42 1.39 40 1.40
42 0.981 0.950 0.222- 41 1.39 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 1.46
46 0.936 0.967 0.488- 52 1.39 47 1.40 45 1.46
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 1.47
52 0.875 0.957 0.570- 167 1.09 46 1.39 51 1.39
53 0.851 0.023 0.747- 134 1.23 116 1.39 51 1.47
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 1.41 56 1.41 116 1.42
56 0.785 0.110 0.937- 168 1.09 57 1.39 55 1.41
57 0.758 0.143 0.031- 169 1.09 56 1.39 58 1.39
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 1.41
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 63 1.40 61 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 1.43
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 1.39 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 1.22 117 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- 74 1.39 72 1.40 75 1.49
74 0.300 0.503 0.533- 177 1.09 73 1.39 68 1.39
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 1.40 136 1.40 81 1.40
81 0.227 0.965 0.818- 180 1.09 82 1.39 80 1.40
82 0.276 0.876 0.797- 181 1.09 81 1.39 77 1.40
83 0.111 0.271 0.747- 135 1.24 88 1.46 84 1.52
84 0.007 0.228 0.758- 182 1.10 85 1.50 83 1.52 54 1.58
85 0.933 0.267 0.684- 183 1.09 86 1.36 84 1.50
86 0.963 0.320 0.604- 85 1.36 119 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 1.47
90 0.807 0.519 0.521- 96 1.39 91 1.40 89 1.47
91 0.855 0.498 0.431- 93 1.40 90 1.40 92 1.49
92 0.913 0.406 0.445- 143 1.22 119 1.44 91 1.49
93 0.846 0.560 0.348- 186 1.09 94 1.39 91 1.40
94 0.789 0.645 0.364- 93 1.39 95 1.40 98 1.49
95 0.751 0.669 0.457- 96 1.39 94 1.40 97 1.48
96 0.756 0.607 0.539- 187 1.09 90 1.39 95 1.39
97 0.693 0.762 0.448- 144 1.23 120 1.40 95 1.48
98 0.750 0.718 0.291- 145 1.22 120 1.41 94 1.49
99 0.640 0.868 0.308- 104 1.40 100 1.40 120 1.42
100 0.581 0.860 0.223- 188 1.09 101 1.40 99 1.40
101 0.522 0.939 0.192- 189 1.09 100 1.40 102 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 1.38 110 1.40 106 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 1.39 107 1.40
109 0.406 0.135 0.966- 194 1.09 108 1.39 110 1.40
110 0.455 0.105 0.052- 195 1.09 105 1.40 109 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 11 1.42 10 1.43
113 0.459 0.160 0.656- 26 1.41 20 1.42 23 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 1.42 54 1.49
117 0.499 0.418 0.363- 70 1.40 67 1.43 64 1.43
118 0.280 0.718 0.704- 75 1.42 77 1.43 76 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 98 1.41 99 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 1.23
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 1.24
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 1.22
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 1.09
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 1.10
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 = ( 0.0000000000, 13.4707392100, -0.0336768500)
A2 = ( 0.0000000000, -0.0336768500, 13.4707392100)
A3 = ( 13.4707392100, 0.0000000000, 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 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 -0.033676850 0.000000000 0.074235440 0.000185589
0.000000000 -0.033676850 13.470739210 0.000000000 0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 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)
0.074234976 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.074235440 0.000185589 0.000000000 1.000000000 0.000000000
0.000000000 0.000185589 0.074235440 0.000000000 0.000000000 1.000000000
Length of vectors
0.074234976 0.074235672 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 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 -0.033676850 0.000000000 0.074235440 0.000185589
0.000000000 -0.033676850 13.470739210 0.000000000 0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 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):
12.60088589 5.96205136 11.85220972
0.29685293 6.65808174 12.44830337
0.38449342 7.93396223 11.86712868
12.77468524 8.05287533 10.83637599
1.30759630 8.87554934 12.30259376
2.11928903 8.45626773 13.35171308
2.04546924 7.20443942 0.44292158
1.13761794 6.25383033 -0.00245260
2.89767374 7.16827700 1.65885041
3.01492494 9.31635493 0.72053969
3.65981085 9.05848387 3.08734493
4.59311701 10.08285086 3.22622939
4.67749152 10.79171279 4.42217210
3.82322546 10.45426767 5.47173477
2.89482737 9.41437268 5.34064714
2.81315846 8.71721880 4.15299491
4.46542814 12.25247876 6.98582740
5.85352585 12.35448355 7.01637910
6.43538028 0.01221169 7.61986155
5.62536951 1.01845814 8.14366908
4.23256162 0.92348849 8.06846989
3.65800510 13.27359566 7.46887502
7.18153504 2.03753679 9.83654422
7.29914617 3.40533271 10.40564104
6.33814094 4.22036287 9.79519176
5.65280981 3.42678450 8.75670730
6.13258393 5.54961502 10.14592581
7.00671569 6.02989003 11.11028093
7.98763687 5.22244265 11.69572143
8.15870852 3.87926436 11.38795264
8.84091552 6.07392728 12.54757553
7.19903326 7.42122398 11.59205761
9.26140814 8.53190434 12.53335762
10.26621362 8.50346405 0.03511064
11.25680692 9.47591088 0.06141715
11.22548813 10.49934720 12.62077645
10.18868695 10.60664241 11.69385148
9.20802657 9.62168540 11.64404625
12.58082379 11.97184334 0.39466045
0.44958781 12.10337957 0.76924971
0.76811421 12.49751748 2.07250356
13.20824354 12.79382752 2.96411959
11.87398190 12.76953137 2.53465098
11.55496759 12.34473799 1.26347116
12.55744235 12.30495249 5.25980370
12.61066067 13.01600980 6.53826781
0.19311652 0.46626433 6.50434547
0.67483783 0.52297056 5.07897836
0.61227419 1.15432719 7.63658640
13.31585144 0.94490316 8.78684666
12.15272140 0.18030081 8.76454790
11.78704674 12.87133569 7.64386199
11.45874287 0.28201403 10.05947783
0.04728229 1.46770734 10.19944291
11.92442120 1.44366051 12.21420517
10.57499327 1.45548707 12.61228990
10.21070569 1.92984892 0.41051150
11.18267650 2.39206506 1.29667421
12.52741689 2.36102860 0.92130349
12.89972441 1.86138335 13.13689662
9.78822518 3.37727040 3.05517860
8.84048297 4.02361896 2.25109129
7.77335162 4.70338891 2.84131616
7.64395628 4.74188117 4.22787555
8.58806974 4.07911060 5.02865241
9.64904658 3.39551763 4.45094878
5.40973005 5.36460598 5.39254676
5.13503919 6.50312690 6.33796721
6.24481095 7.35664969 6.32611217
7.18741353 6.87080837 5.29800197
6.39233279 8.43399161 7.19119316
5.32319928 8.63954888 8.05048868
4.16913950 7.85464638 8.01337567
4.04282411 6.75376616 7.16837469
3.16714577 8.47717288 8.92119983
5.12582224 9.73638962 9.02331216
3.06287215 10.76495254 9.99012384
1.69902392 10.91970630 9.71826729
1.02967596 12.08796544 10.06688292
1.73322788 13.16657867 10.60437461
3.06319989 12.96902677 10.99201781
3.72087964 11.77286750 10.71172141
1.49179452 3.62119721 10.04734193
0.09225988 3.04240699 10.19965229
12.56743428 3.57116232 9.20985684
12.96617691 4.28748661 8.12978832
0.90449615 4.51271872 7.85269801
1.85986751 4.16677375 8.74729167
11.07764137 5.85190925 7.91440118
10.87064582 6.97977685 6.99609693
11.51626211 6.69709500 5.78476677
12.30418909 5.45267691 5.97591186
11.39230599 7.52558347 4.66796476
10.63389462 8.67170261 4.88016427
10.11100982 9.00085317 6.13112073
10.18844192 8.16212333 7.23478993
9.33510683 10.24932214 6.00318451
10.10095850 9.65744054 3.89886070
8.61652978 11.68542751 4.11684484
7.82207825 11.57580202 2.97187359
7.02691830 12.64720929 2.55848558
7.02994086 0.36093966 3.33741087
7.86964464 0.48426449 4.44915739
8.66391849 12.89418568 4.81740280
5.58261541 1.72481710 1.93941767
4.39382833 2.45200399 2.04272065
3.75254759 2.86615885 0.87611502
4.27862872 2.51732897 13.09189377
5.46324647 1.78559335 13.01325844
6.13492636 1.41286507 0.69680894
12.06147627 6.85740788 10.93396786
3.39801916 8.48628098 1.81459924
6.18641381 2.12697374 8.82769280
8.40241440 7.41161911 12.34303050
13.38888359 13.00450758 4.36223052
12.28272993 1.02609594 10.90059532
6.71999410 5.61944060 4.88243966
3.76799355 9.64321103 9.45709006
12.04685702 5.01849132 7.32334740
9.31070095 10.56602869 4.63973967
3.78386477 11.07880861 6.69044247
12.17561277 4.83971190 12.10089759
12.53088425 8.96163071 10.05052163
3.09913349 6.23429681 2.42463244
3.32302701 10.48986118 0.57881440
12.25522672 11.44379277 12.61165967
7.76501148 1.02197486 10.17910818
4.79669611 3.80518813 7.96673613
9.75992814 5.71065455 13.26567162
6.48500864 8.39099292 11.38054761
10.93588030 2.76311192 2.60878670
11.94757579 11.27231302 5.02140377
1.50288781 1.26127192 4.57401186
10.35003853 13.28791899 10.27794279
2.25370680 3.69227512 11.01760760
1.23347504 0.98492662 10.83810483
4.71059721 4.41620652 5.10735443
8.18199552 7.43058705 4.85494325
2.02789451 8.07665050 9.13309300
5.93928610 10.57436889 9.36207570
6.20105422 1.43295709 3.14345817
10.52359634 5.64297218 8.99348519
13.05650334 4.89271269 5.20097192
8.77913830 10.86492876 6.90653877
10.24216606 9.67912242 2.69100399
1.34974274 9.88440251 11.89292957
1.04211053 5.26612039 0.45335177
5.22888808 10.35618169 2.38553029
5.38473604 11.61344382 4.51531072
2.21678485 9.19470207 6.16679849
2.07313424 7.92615379 4.03913208
6.49694722 11.54954736 6.67213162
7.51922465 0.06886978 7.70597776
3.60865882 1.70472906 8.49221373
2.58066562 13.13047739 7.46207451
5.36955425 6.16894668 9.67365554
8.93786281 3.27001720 11.84945875
10.28897997 7.69188536 0.75838271
12.03259770 9.42912630 0.82452103
10.14413599 11.45786246 11.01312450
8.40450182 9.71341311 10.91384510
1.24668768 11.84640189 0.07309491
1.81023633 12.53016043 2.39136005
11.07642362 13.05942589 3.21692792
10.51539185 12.27535773 0.94671553
1.47576205 1.81689732 7.60395892
10.92412802 12.20321516 7.67673976
9.80840960 1.08532285 11.93613682
9.16330169 1.88999834 0.70727186
13.28605214 2.67803722 1.63667996
0.48647258 1.82484394 12.88127156
8.97141384 4.06464086 1.17301291
7.05622079 5.24015186 2.21560952
8.49854213 4.12429543 6.11624015
10.39785143 2.88934553 5.06466293
7.26621197 9.08492974 7.19777443
3.14809734 6.13567673 7.15199707
1.12422762 10.11982595 9.26263624
13.43120731 12.11071098 9.90666468
3.59162587 0.29915170 11.53929609
4.76069165 11.65391587 11.00390444
13.22925169 3.33870043 11.20815189
11.51042457 3.40338902 9.41318030
1.17891882 4.99318318 6.91066482
2.91257211 4.38336320 8.56854838
11.82789379 7.27912924 3.70065480
9.73711787 8.40498450 8.19559502
7.80178067 10.63867445 2.42085268
6.37133675 12.53468742 1.69669130
7.85469280 1.41867948 5.00097986
9.29478136 12.98678805 5.69850116
4.00477479 2.69614918 3.03089557
2.83211152 3.44660460 0.95146940
5.88195921 1.51106429 12.04609491
7.07144246 0.86232525 0.62108142
11.27683198 6.60693088 10.32547393
3.76067651 2.84622716 12.19166903
--------------------------------------------------------------------------------------------------------
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 689767. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25724. 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 2571
Maximum index for augmentation-charges 1785 (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) : 0.3957079E+04 (-0.2900054E+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 = -6713.22961252
-Hartree energ DENC = -20342.40499613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.52102416
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = -0.07705341
eigenvalues EBANDS = -2510.26964383
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3957.07935862 eV
energy without entropy = 3957.15641203 energy(sigma->0) = 3957.10504309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1148
total energy-change (2. order) :-0.5008976E+04 (-0.4815180E+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 = -6713.22961252
-Hartree energ DENC = -20342.40499613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.52102416
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.03411644
eigenvalues EBANDS = -7519.35637689
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1051.89620458 eV
energy without entropy = -1051.93032102 energy(sigma->0) = -1051.90757673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.4748543E+03 (-0.4698675E+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 = -6713.22961252
-Hartree energ DENC = -20342.40499613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.52102416
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06297021
eigenvalues EBANDS = -7994.23950052
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1526.75047445 eV
energy without entropy = -1526.81344465 energy(sigma->0) = -1526.77146452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) :-0.1206736E+02 (-0.1201866E+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 = -6713.22961252
-Hartree energ DENC = -20342.40499613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.52102416
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06317676
eigenvalues EBANDS = -8006.30706915
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1538.81783653 eV
energy without entropy = -1538.88101329 energy(sigma->0) = -1538.83889545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) :-0.3805395E+00 (-0.3800324E+00)
number of electron 692.0000046 magnetization
augmentation part 33.0583231 magnetization
Broyden mixing:
rms(total) = 0.62741E+01 rms(broyden)= 0.62670E+01
rms(prec ) = 0.72580E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6713.22961252
-Hartree energ DENC = -20342.40499613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.52102416
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06318824
eigenvalues EBANDS = -8006.68762009
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1539.19837599 eV
energy without entropy = -1539.26156423 energy(sigma->0) = -1539.21943873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.9083279E+02 (-0.1747601E+02)
number of electron 692.0000051 magnetization
augmentation part 29.8615611 magnetization
Broyden mixing:
rms(total) = 0.34169E+01 rms(broyden)= 0.34153E+01
rms(prec ) = 0.37910E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3849
1.3849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6713.22961252
-Hartree energ DENC = -21292.08596944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2515.65486281
PAW double counting = 36252.91860518 -36387.33332606
entropy T*S EENTRO = 0.05649984
eigenvalues EBANDS = -7008.85917883
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.36558737 eV
energy without entropy = -1448.42208721 energy(sigma->0) = -1448.38442065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.1802589E+02 (-0.4870823E+01)
number of electron 692.0000047 magnetization
augmentation part 29.9793273 magnetization
Broyden mixing:
rms(total) = 0.15954E+01 rms(broyden)= 0.15950E+01
rms(prec ) = 0.17142E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5411
0.9732 2.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6713.22961252
-Hartree energ DENC = -21826.04245651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2546.03878470
PAW double counting = 50600.56371236 -50738.50751768
entropy T*S EENTRO = 0.05247445
eigenvalues EBANDS = -6483.72761081
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1430.33969436 eV
energy without entropy = -1430.39216882 energy(sigma->0) = -1430.35718585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.1800579E+01 (-0.1061074E+01)
number of electron 692.0000045 magnetization
augmentation part 29.6226073 magnetization
Broyden mixing:
rms(total) = 0.58237E+00 rms(broyden)= 0.58208E+00
rms(prec ) = 0.62805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5601
2.3696 0.9594 1.3513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6713.22961252
-Hartree energ DENC = -22103.98186259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2563.96729025
PAW double counting = 61552.93550255 -61693.15597639
entropy T*S EENTRO = 0.05201516
eigenvalues EBANDS = -6219.63900324
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.53911512 eV
energy without entropy = -1428.59113028 energy(sigma->0) = -1428.55645351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.5129563E-01 (-0.1275282E+00)
number of electron 692.0000045 magnetization
augmentation part 29.4104402 magnetization
Broyden mixing:
rms(total) = 0.19500E+00 rms(broyden)= 0.19472E+00
rms(prec ) = 0.22837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4853
2.3607 0.9385 0.9385 1.7037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6713.22961252
-Hartree energ DENC = -22147.32896042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.40148103
PAW double counting = 65345.21006356 -65484.81019478
entropy T*S EENTRO = 0.05388000
eigenvalues EBANDS = -6180.29700802
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.48781950 eV
energy without entropy = -1428.54169950 energy(sigma->0) = -1428.50577950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 980
total energy-change (2. order) : 0.1578484E-02 (-0.3366641E-01)
number of electron 692.0000045 magnetization
augmentation part 29.5157275 magnetization
Broyden mixing:
rms(total) = 0.62530E-01 rms(broyden)= 0.62423E-01
rms(prec ) = 0.88542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4204
2.2991 1.7385 1.0736 0.9953 0.9953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6713.22961252
-Hartree energ DENC = -22142.83036965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.93748176
PAW double counting = 65873.58293080 -66012.53327175
entropy T*S EENTRO = 0.05306024
eigenvalues EBANDS = -6184.97899155
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.48624101 eV
energy without entropy = -1428.53930126 energy(sigma->0) = -1428.50392776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.6974198E-02 (-0.6230608E-02)
number of electron 692.0000045 magnetization
augmentation part 29.5273369 magnetization
Broyden mixing:
rms(total) = 0.34388E-01 rms(broyden)= 0.34340E-01
rms(prec ) = 0.55305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4050
2.2288 1.9922 1.1215 1.1215 0.9829 0.9829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6713.22961252
-Hartree energ DENC = -22148.31102043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.09932610
PAW double counting = 65850.31735798 -65989.22599184
entropy T*S EENTRO = 0.05365809
eigenvalues EBANDS = -6179.70946424
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.49321521 eV
energy without entropy = -1428.54687330 energy(sigma->0) = -1428.51110124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1445569E-02 (-0.9513402E-03)
number of electron 692.0000045 magnetization
augmentation part 29.5192782 magnetization
Broyden mixing:
rms(total) = 0.20194E-01 rms(broyden)= 0.20164E-01
rms(prec ) = 0.35637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4016
2.2970 2.2970 1.2382 1.2382 0.9936 0.9936 0.7534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6713.22961252
-Hartree energ DENC = -22154.84361994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.35759793
PAW double counting = 65847.78845100 -65986.65933543
entropy T*S EENTRO = 0.05257877
eigenvalues EBANDS = -6173.47325225
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.49466078 eV
energy without entropy = -1428.54723955 energy(sigma->0) = -1428.51218704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.1169244E-02 (-0.4137754E-03)
number of electron 692.0000045 magnetization
augmentation part 29.5164911 magnetization
Broyden mixing:
rms(total) = 0.11879E-01 rms(broyden)= 0.11852E-01
rms(prec ) = 0.20880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4219
2.5402 2.5402 1.5374 1.0000 1.0000 1.0681 1.0681 0.6211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6713.22961252
-Hartree energ DENC = -22160.24978683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.55134685
PAW double counting = 65834.90654847 -65973.74579325
entropy T*S EENTRO = 0.05334192
eigenvalues EBANDS = -6168.29206782
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.49349154 eV
energy without entropy = -1428.54683346 energy(sigma->0) = -1428.51127218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.1578398E-02 (-0.2319472E-03)
number of electron 692.0000045 magnetization
augmentation part 29.5159253 magnetization
Broyden mixing:
rms(total) = 0.63155E-02 rms(broyden)= 0.63057E-02
rms(prec ) = 0.10476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4583
3.0155 2.5049 1.6216 1.0269 1.0269 1.1697 1.0745 1.0745 0.6102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6713.22961252
-Hartree energ DENC = -22163.89587169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.67736220
PAW double counting = 65802.85965186 -65941.69499934
entropy T*S EENTRO = 0.05281291
eigenvalues EBANDS = -6164.77378821
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.49191314 eV
energy without entropy = -1428.54472605 energy(sigma->0) = -1428.50951745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.5648139E-03 (-0.1145190E-03)
number of electron 692.0000045 magnetization
augmentation part 29.5163536 magnetization
Broyden mixing:
rms(total) = 0.38446E-02 rms(broyden)= 0.38379E-02
rms(prec ) = 0.59518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
3.5104 2.4229 1.8356 1.4009 1.0030 1.0030 1.0613 0.9582 0.9582 0.6150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6713.22961252
-Hartree energ DENC = -22165.16548705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.71319811
PAW double counting = 65785.97321961 -65924.81027918
entropy T*S EENTRO = 0.05268985
eigenvalues EBANDS = -6163.53760878
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.49134833 eV
energy without entropy = -1428.54403818 energy(sigma->0) = -1428.50891161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) : 0.1531674E-03 (-0.2381988E-04)
number of electron 692.0000045 magnetization
augmentation part 29.5153667 magnetization
Broyden mixing:
rms(total) = 0.23896E-02 rms(broyden)= 0.23868E-02
rms(prec ) = 0.36783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4859
3.7218 2.2988 2.1729 1.4748 1.0301 1.0301 1.0256 1.0256 0.9749 0.9749
0.6160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6713.22961252
-Hartree energ DENC = -22165.62883861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.72441153
PAW double counting = 65781.67742769 -65920.51646595
entropy T*S EENTRO = 0.05263166
eigenvalues EBANDS = -6163.08328060
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.49119516 eV
energy without entropy = -1428.54382682 energy(sigma->0) = -1428.50873904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 980
total energy-change (2. order) : 0.5183448E-04 (-0.3896773E-05)
number of electron 692.0000045 magnetization
augmentation part 29.5153000 magnetization
Broyden mixing:
rms(total) = 0.11958E-02 rms(broyden)= 0.11945E-02
rms(prec ) = 0.21356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5563
4.1666 2.4975 2.4975 1.5267 1.5267 0.9918 0.9918 1.0181 1.0181 0.9120
0.9120 0.6169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6713.22961252
-Hartree energ DENC = -22165.66352698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.71844336
PAW double counting = 65782.87051790 -65921.70961762
entropy T*S EENTRO = 0.05249022
eigenvalues EBANDS = -6163.04236932
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.49114332 eV
energy without entropy = -1428.54363354 energy(sigma->0) = -1428.50864006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 748
total energy-change (2. order) : 0.2459111E-04 (-0.8716339E-06)
number of electron 692.0000045 magnetization
augmentation part 29.5153411 magnetization
Broyden mixing:
rms(total) = 0.63419E-03 rms(broyden)= 0.63315E-03
rms(prec ) = 0.12050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5746
4.4416 2.7615 2.4351 1.7361 1.4574 1.0618 1.0618 1.0009 1.0009 0.9779
0.9586 0.9586 0.6174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6713.22961252
-Hartree energ DENC = -22165.57536258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.70660096
PAW double counting = 65782.66035552 -65921.49906974
entropy T*S EENTRO = 0.05235383
eigenvalues EBANDS = -6163.11891585
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.49111873 eV
energy without entropy = -1428.54347256 energy(sigma->0) = -1428.50857001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 964
total energy-change (2. order) : 0.5646121E-05 (-0.3295335E-05)
number of electron 692.0000045 magnetization
augmentation part 29.5153411 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6713.22961252
-Hartree energ DENC = -22165.49377907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.70044253
PAW double counting = 65783.28589080 -65922.12424642
entropy T*S EENTRO = 0.05221868
eigenvalues EBANDS = -6163.19455874
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.49111309 eV
energy without entropy = -1428.54333177 energy(sigma->0) = -1428.50851931
--------------------------------------------------------------------------------------------------------
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 -57.1348 2 -55.2168 3 -55.2355 4 -57.1525 5 -55.0777
6 -55.2798 7 -55.2946 8 -55.1812 9 -57.2052 10 -57.2347
11 -55.2935 12 -54.3831 13 -54.2635 14 -55.8162 15 -54.3190
16 -54.4356 17 -55.6412 18 -54.2223 19 -54.3249 20 -55.3674
21 -54.3783 22 -54.2155 23 -57.4060 24 -55.5190 25 -55.5143
26 -57.4478 27 -55.4188 28 -55.5257 29 -55.4924 30 -55.3405
31 -57.3921 32 -57.4367 33 -55.3227 34 -54.1236 35 -54.0800
36 -55.4418 37 -53.8876 38 -54.1471 39 -55.5771 40 -54.1376
41 -54.3034 42 -55.2543 43 -54.2645 44 -54.1260 45 -57.3006
46 -55.3199 47 -55.4021 48 -57.2862 49 -55.2674 50 -55.4757
51 -55.2416 52 -55.1904 53 -56.9346 54 -57.4887 55 -55.3685
56 -54.1987 57 -54.2869 58 -55.6961 59 -54.1699 60 -54.2658
61 -55.9770 62 -54.3786 63 -54.5516 64 -55.3929 65 -54.6589
66 -54.5060 67 -57.1985 68 -55.3663 69 -55.3681 70 -57.2611
71 -55.2091 72 -55.3121 73 -55.3566 74 -55.2888 75 -57.2975
76 -57.1539 77 -55.2797 78 -54.1427 79 -54.2008 80 -55.7275
81 -54.1084 82 -54.1613 83 -56.4473 84 -55.0247 85 -55.0259
86 -56.0405 87 -55.1747 88 -54.6134 89 -57.8578 90 -55.5874
91 -55.5928 92 -57.7081 93 -55.3997 94 -55.4252 95 -55.4095
96 -55.3878 97 -57.3391 98 -57.2781 99 -55.4381 100 -54.5295
101 -54.4188 102 -55.8459 103 -54.2994 104 -54.5096 105 -55.4482
106 -53.7762 107 -53.8389 108 -53.6435 109 -53.9689 110 -54.0353
111 -70.2519 112 -70.5781 113 -70.8916 114 -70.8619 115 -70.6816
116 -70.5672 117 -70.5788 118 -70.6729 119 -71.1769 120 -70.7827
121 -77.2229 122 -75.8343 123 -75.7897 124 -75.9029 125 -75.9799
126 -76.8771 127 -76.0806 128 -76.1724 129 -76.1370 130 -76.1437
131 -77.3079 132 -76.0892 133 -75.9150 134 -75.5173 135 -75.7510
136 -77.1736 137 -75.8389 138 -75.9957 139 -75.9862 140 -75.8705
141 -77.1046 142 -76.6711 143 -76.4360 144 -76.0587 145 -75.9613
146 -37.9244 147 -38.0762 148 -37.5724 149 -37.5883 150 -37.7079
151 -37.7241 152 -37.4606 153 -37.4831 154 -37.7347 155 -37.6278
156 -38.3856 157 -38.1982 158 -37.2593 159 -37.4061 160 -36.9393
161 -37.2725 162 -37.3370 163 -37.4153 164 -37.5791 165 -37.4429
166 -38.2745 167 -38.1058 168 -37.2504 169 -37.7157 170 -37.4123
171 -37.4349 172 -37.6124 173 -37.7012 174 -38.0233 175 -37.8543
176 -38.1565 177 -38.2458 178 -37.2559 179 -37.6639 180 -37.3615
181 -37.1833 182 -37.8749 183 -38.0978 184 -38.1554 185 -37.7276
186 -38.3224 187 -38.3568 188 -37.6999 189 -37.7355 190 -37.6035
191 -37.8108 192 -36.8763 193 -37.0310 194 -37.3299 195 -37.5668
196 -39.8358 197 -36.8034
E-fermi : -0.3866 XC(G=0): -7.3697 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9682 2.00000
2 -22.6545 2.00000
3 -22.6467 2.00000
4 -22.6392 2.00000
5 -22.5951 2.00000
6 -22.5537 2.00000
7 -22.5317 2.00000
8 -22.5185 2.00000
9 -22.4576 2.00000
10 -22.4332 2.00000
11 -22.3812 2.00000
12 -22.3428 2.00000
13 -22.3353 2.00000
14 -22.3111 2.00000
15 -22.1821 2.00000
16 -22.0673 2.00000
17 -22.0625 2.00000
18 -21.9723 2.00000
19 -21.9044 2.00000
20 -21.8656 2.00000
21 -21.8483 2.00000
22 -21.8350 2.00000
23 -21.7861 2.00000
24 -21.6944 2.00000
25 -21.4885 2.00000
26 -20.2529 2.00000
27 -19.9410 2.00000
28 -19.8779 2.00000
29 -19.8559 2.00000
30 -19.7688 2.00000
31 -19.7315 2.00000
32 -19.6920 2.00000
33 -19.6910 2.00000
34 -19.6459 2.00000
35 -19.3508 2.00000
36 -18.1380 2.00000
37 -18.0961 2.00000
38 -17.9718 2.00000
39 -17.9270 2.00000
40 -17.7169 2.00000
41 -17.2622 2.00000
42 -17.1209 2.00000
43 -17.0976 2.00000
44 -16.9630 2.00000
45 -16.8898 2.00000
46 -16.8267 2.00000
47 -16.7550 2.00000
48 -16.6802 2.00000
49 -16.5779 2.00000
50 -16.3851 2.00000
51 -16.0066 2.00000
52 -15.9379 2.00000
53 -15.8476 2.00000
54 -15.7438 2.00000
55 -15.5855 2.00000
56 -15.3542 2.00000
57 -15.2601 2.00000
58 -15.2386 2.00000
59 -15.0666 2.00000
60 -14.9925 2.00000
61 -14.9759 2.00000
62 -14.7633 2.00000
63 -14.7338 2.00000
64 -14.7019 2.00000
65 -14.4093 2.00000
66 -14.3107 2.00000
67 -14.2831 2.00000
68 -14.1954 2.00000
69 -14.1751 2.00000
70 -14.1580 2.00000
71 -14.0651 2.00000
72 -14.0333 2.00000
73 -13.9881 2.00000
74 -13.9535 2.00000
75 -13.9155 2.00000
76 -13.8573 2.00000
77 -13.6875 2.00000
78 -13.6188 2.00000
79 -13.4699 2.00000
80 -13.3688 2.00000
81 -13.0273 2.00000
82 -12.8989 2.00000
83 -12.8509 2.00000
84 -12.7976 2.00000
85 -12.6476 2.00000
86 -12.5586 2.00000
87 -12.5464 2.00000
88 -12.4924 2.00000
89 -12.4221 2.00000
90 -12.2589 2.00000
91 -12.1528 2.00000
92 -11.9786 2.00000
93 -11.9681 2.00000
94 -11.7240 2.00000
95 -11.6958 2.00000
96 -11.6078 2.00000
97 -11.4418 2.00000
98 -11.4241 2.00000
99 -11.3014 2.00000
100 -11.1927 2.00000
101 -11.1594 2.00000
102 -11.0526 2.00000
103 -11.0272 2.00000
104 -10.9791 2.00000
105 -10.9370 2.00000
106 -10.8808 2.00000
107 -10.8209 2.00000
108 -10.6708 2.00000
109 -10.6279 2.00000
110 -10.5521 2.00000
111 -10.5265 2.00000
112 -10.5160 2.00000
113 -10.3961 2.00000
114 -10.3600 2.00000
115 -10.2993 2.00000
116 -10.2514 2.00000
117 -10.2498 2.00000
118 -10.1813 2.00000
119 -10.1707 2.00000
120 -10.0723 2.00000
121 -10.0391 2.00000
122 -9.9901 2.00000
123 -9.9027 2.00000
124 -9.7808 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 -3804.53207 80.16719 -2989.13057 -186.31625 2254.33519 1104.54442
Hartree 6003.02950 9650.84050 6511.65051 -315.38459 1150.36761 201.64522
E(xc) -2772.88490 -2774.78233 -2772.56611 1.01042 5.70070 4.85155
Local -10833.25246-18457.49809-12215.28625 529.39629 -3332.54904 -1227.94009
n-local -1260.32645 -1259.22993 -1258.42355 -8.31405 -0.80979 -5.06244
augment 137.02778 139.29512 140.75930 -0.36704 2.33228 0.27705
Kinetic 11611.54419 11706.77023 11666.17646 -16.75599 -73.10087 -74.72061
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.0953365 -14.1382302 -16.5211266 3.2687965 6.2760619 3.5950952
in kB -12.5160223 -9.2668911 -10.8287586 2.1425299 4.1136395 2.3564021
external PRESSURE = -10.8705573 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 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 -0.033676850 0.000000000 0.074235440 0.000185589
0.000000000 -0.033676850 13.470739210 0.000000000 0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.655E+02 0.124E+02 -.862E+01 -.710E+02 -.127E+02 0.102E+02 0.557E+01 0.239E+00 -.156E+01 -.237E-03 0.165E-03 -.877E-04
-.623E+02 -.322E+02 -.495E+02 0.664E+02 0.339E+02 0.534E+02 -.405E+01 -.167E+01 -.385E+01 0.421E-03 0.586E-03 -.757E-04
-.710E+02 -.847E+01 -.316E+02 0.768E+02 0.823E+01 0.303E+02 -.577E+01 0.227E+00 0.134E+01 0.289E-03 0.353E-03 -.178E-03
0.114E+02 -.745E+01 0.423E+02 -.106E+02 0.776E+01 -.482E+02 -.756E+00 -.325E+00 0.588E+01 -.139E-03 0.397E-03 -.138E-03
0.482E+02 -.338E+02 0.472E+02 -.520E+02 0.366E+02 -.505E+02 0.382E+01 -.282E+01 0.330E+01 -.615E-03 0.721E-03 0.137E-03
-.155E+01 0.147E+02 -.594E+02 0.106E+01 -.144E+02 0.651E+02 0.463E+00 -.215E+00 -.569E+01 -.409E-03 0.147E-03 0.548E-04
-.372E+02 0.289E+02 -.383E+02 0.411E+02 -.315E+02 0.414E+02 -.396E+01 0.266E+01 -.319E+01 -.124E-03 0.121E-03 0.183E-03
-.403E+02 -.252E+02 -.964E+01 0.451E+02 0.289E+02 0.973E+01 -.473E+01 -.360E+01 -.808E-01 -.101E-02 0.405E-03 -.534E-03
0.556E+02 0.321E+02 0.183E+02 -.604E+02 -.355E+02 -.184E+02 0.486E+01 0.338E+01 0.947E-01 0.162E-03 0.739E-03 -.511E-03
0.415E+02 0.311E+02 0.387E+02 -.448E+02 -.356E+02 -.412E+02 0.325E+01 0.446E+01 0.244E+01 0.752E-03 -.768E-04 -.746E-04
0.478E+02 0.297E+02 0.113E+02 -.537E+02 -.297E+02 -.122E+02 0.589E+01 0.378E-01 0.831E+00 0.851E-03 -.452E-03 -.151E-03
-.455E+02 -.332E+02 -.476E+02 0.484E+02 0.375E+02 0.504E+02 -.283E+01 -.429E+01 -.280E+01 -.101E-03 -.606E-03 -.725E-03
-.679E+02 -.699E+01 -.524E+02 0.736E+02 0.633E+01 0.540E+02 -.576E+01 0.668E+00 -.155E+01 -.492E-03 -.383E-03 -.422E-03
0.662E+01 -.258E+02 -.576E+02 -.835E+01 0.274E+02 0.628E+02 0.173E+01 -.164E+01 -.519E+01 0.104E-03 0.824E-03 -.303E-04
0.733E+02 0.117E+02 0.108E+00 -.790E+02 -.125E+02 0.101E+01 0.573E+01 0.808E+00 -.113E+01 0.189E-03 0.432E-03 0.191E-03
-.338E+02 -.269E+02 0.651E+02 0.353E+02 0.294E+02 -.701E+02 -.152E+01 -.248E+01 0.511E+01 0.484E-03 0.449E-03 0.646E-04
-.412E+02 -.187E+02 0.138E+02 0.470E+02 0.198E+02 -.148E+02 -.576E+01 -.111E+01 0.986E+00 -.276E-04 0.111E-03 -.208E-03
-.410E+02 0.216E+02 0.634E+02 0.433E+02 -.230E+02 -.687E+02 -.235E+01 0.134E+01 0.527E+01 0.646E-03 0.189E-03 -.565E-04
0.243E+02 -.179E+02 -.570E+02 -.267E+02 0.193E+02 0.623E+02 0.242E+01 -.137E+01 -.524E+01 -.437E-04 0.725E-04 -.110E-03
0.229E+02 0.499E+02 0.548E+02 -.229E+02 -.550E+02 -.579E+02 0.455E-01 0.507E+01 0.301E+01 -.129E-02 -.557E-03 0.492E-03
0.381E+02 0.214E+02 0.614E+02 -.416E+02 -.220E+02 -.660E+02 0.353E+01 0.612E+00 0.464E+01 -.798E-03 -.119E-02 0.746E-03
-.800E-01 -.463E+02 -.372E+02 -.267E-01 0.515E+02 0.402E+02 0.116E+00 -.510E+01 -.297E+01 -.607E-03 -.456E-03 0.411E-03
-.276E+02 -.339E+02 -.467E+02 0.310E+02 0.344E+02 0.515E+02 -.335E+01 -.481E+00 -.478E+01 -.769E-03 -.356E-03 0.261E-03
0.381E+02 -.157E+02 -.446E+02 -.403E+02 0.171E+02 0.500E+02 0.210E+01 -.135E+01 -.536E+01 0.100E-04 0.435E-03 0.458E-03
0.441E+02 -.293E+02 -.180E+02 -.489E+02 0.324E+02 0.184E+02 0.484E+01 -.309E+01 -.417E+00 -.174E-03 0.111E-02 0.876E-04
-.145E+02 0.258E+02 0.249E+02 0.168E+02 -.273E+02 -.300E+02 -.222E+01 0.150E+01 0.509E+01 -.928E-04 -.358E-04 -.589E-03
-.398E+02 0.358E+02 0.207E+02 0.448E+02 -.388E+02 -.212E+02 -.495E+01 0.293E+01 0.459E+00 -.119E-03 -.265E-03 0.138E-03
0.563E+02 0.233E+01 0.315E+02 -.619E+02 -.419E+01 -.359E+02 0.561E+01 0.183E+01 0.432E+01 0.491E-03 0.413E-04 0.262E-03
0.928E+01 -.184E+02 0.176E+02 -.122E+02 0.202E+02 -.224E+02 0.289E+01 -.184E+01 0.484E+01 -.152E-03 0.330E-03 -.378E-03
-----------------------------------------------------------------------------------------------
0.818E+01 0.450E+01 0.606E+02 -.162E-12 -.149E-12 0.164E-11 -.821E+01 -.455E+01 -.606E+02 -.332E-02 -.131E-01 -.206E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60089 5.96205 11.85221 -0.037533 -0.010311 -0.025942
0.29685 6.65808 12.44830 0.005855 0.038967 -0.015856
0.38449 7.93396 11.86713 -0.021313 -0.087095 0.024879
12.77469 8.05288 10.83638 -0.019545 0.061665 -0.058037
1.30760 8.87555 12.30259 0.062327 0.037777 0.038093
2.11929 8.45627 13.35171 -0.012449 -0.070222 0.002077
2.04547 7.20444 0.44292 0.010910 0.059356 -0.027686
1.13762 6.25383 -0.00245 -0.068475 -0.031072 -0.053751
2.89767 7.16828 1.65885 0.036880 -0.060554 0.053319
3.01492 9.31635 0.72054 0.036440 0.002166 0.048239
3.65981 9.05848 3.08734 -0.010494 -0.000131 0.036888
4.59312 10.08285 3.22623 0.000340 -0.044537 -0.080531
4.67749 10.79171 4.42217 -0.027828 0.046721 0.134797
3.82323 10.45427 5.47173 0.028978 -0.005752 -0.065976
2.89483 9.41437 5.34065 0.005672 0.048824 0.083741
2.81316 8.71722 4.15299 0.024336 -0.037683 -0.133378
4.46543 12.25248 6.98583 0.026367 -0.042942 -0.004336
5.85353 12.35448 7.01638 -0.038470 -0.055094 -0.025401
6.43538 0.01221 7.61986 0.055081 0.009122 0.007198
5.62537 1.01846 8.14367 -0.051120 0.007015 -0.005239
4.23256 0.92349 8.06847 0.052570 0.055506 0.029107
3.65801 13.27360 7.46888 -0.046928 -0.017566 -0.015308
7.18154 2.03754 9.83654 0.011384 -0.060655 0.001016
7.29915 3.40533 10.40564 -0.057642 0.025870 -0.038728
6.33814 4.22036 9.79519 0.051599 -0.043631 0.026242
5.65281 3.42678 8.75671 -0.024766 -0.012513 -0.035183
6.13258 5.54962 10.14593 -0.055266 0.030537 -0.034914
7.00672 6.02989 11.11028 0.053561 -0.028069 0.044885
7.98764 5.22244 11.69572 -0.048846 0.069698 -0.004311
8.15871 3.87926 11.38795 0.045656 -0.031444 0.036314
8.84092 6.07393 12.54758 0.032194 0.019819 0.040438
7.19903 7.42122 11.59206 -0.003999 0.033645 0.014304
9.26141 8.53190 12.53336 0.002069 0.070396 -0.047082
10.26621 8.50346 0.03511 0.007051 0.000381 0.010228
11.25681 9.47591 0.06142 0.009414 0.088426 -0.065634
11.22549 10.49935 12.62078 0.007893 -0.077180 0.044965
10.18869 10.60664 11.69385 0.009472 0.008195 -0.009123
9.20803 9.62169 11.64405 -0.005200 -0.074786 0.045613
12.58082 11.97184 0.39466 0.039014 0.015491 -0.006895
0.44959 12.10338 0.76925 -0.008486 -0.007527 -0.036659
0.76811 12.49752 2.07250 0.041065 0.008411 0.030541
13.20824 12.79383 2.96412 -0.040031 -0.002235 0.034809
11.87398 12.76953 2.53465 0.022791 0.018989 0.066129
11.55497 12.34474 1.26347 -0.031046 0.000044 -0.020178
12.55744 12.30495 5.25980 0.016717 0.028999 -0.053611
12.61066 13.01601 6.53827 0.003122 0.031169 0.015412
0.19312 0.46626 6.50435 -0.015615 -0.004751 -0.037654
0.67484 0.52297 5.07898 0.054199 0.043785 -0.006016
0.61227 1.15433 7.63659 0.023230 0.033047 0.094141
13.31585 0.94490 8.78685 0.020774 -0.018388 -0.006689
12.15272 0.18030 8.76455 0.014647 0.028656 0.032817
11.78705 12.87134 7.64386 -0.010659 -0.054781 -0.112274
11.45874 0.28201 10.05948 -0.021757 -0.008873 -0.026283
0.04728 1.46771 10.19944 0.025419 -0.002069 0.027205
11.92442 1.44366 12.21421 -0.010503 -0.003560 -0.013560
10.57499 1.45549 12.61229 0.012726 -0.010535 -0.034050
10.21071 1.92985 0.41051 -0.047130 0.000817 0.017591
11.18268 2.39207 1.29667 0.048163 0.008609 0.018809
12.52742 2.36103 0.92130 -0.020280 0.018795 0.053138
12.89972 1.86138 13.13690 0.033534 -0.005524 -0.029092
9.78823 3.37727 3.05518 -0.029379 0.017800 -0.032344
8.84048 4.02362 2.25109 0.070011 -0.038377 0.009664
7.77335 4.70339 2.84132 -0.035249 0.020848 0.013170
7.64396 4.74188 4.22788 0.038407 -0.049184 0.014720
8.58807 4.07911 5.02865 -0.077876 0.053036 -0.020519
9.64905 3.39552 4.45095 0.017947 -0.012548 -0.010662
5.40973 5.36461 5.39255 0.033261 0.033147 0.011435
5.13504 6.50313 6.33797 0.013421 0.002013 -0.012195
6.24481 7.35665 6.32611 -0.026421 -0.028987 -0.030632
7.18741 6.87081 5.29800 0.024435 0.030512 -0.029248
6.39233 8.43399 7.19119 0.006887 0.080032 0.059532
5.32320 8.63955 8.05049 -0.007021 -0.020626 0.001927
4.16914 7.85465 8.01338 0.020795 0.036203 0.008316
4.04282 6.75377 7.16837 -0.009279 -0.083197 -0.064906
3.16715 8.47717 8.92120 -0.017568 0.005507 0.017494
5.12582 9.73639 9.02331 -0.046452 -0.024631 -0.004932
3.06287 10.76495 9.99012 -0.058153 -0.026417 -0.022931
1.69902 10.91971 9.71827 0.037351 -0.034677 -0.006465
1.02968 12.08797 10.06688 -0.046758 -0.012302 -0.014971
1.73323 13.16658 10.60437 0.041074 0.036994 0.015555
3.06320 12.96903 10.99202 -0.051517 0.037536 -0.000494
3.72088 11.77287 10.71172 0.034961 0.021793 0.027903
1.49179 3.62120 10.04734 0.008124 0.016455 -0.053868
0.09226 3.04241 10.19965 -0.007794 0.009456 -0.051704
12.56743 3.57116 9.20986 0.033436 0.032610 -0.072765
12.96618 4.28749 8.12979 -0.044535 -0.039522 0.058291
0.90450 4.51272 7.85270 0.047475 -0.000801 0.002395
1.85987 4.16677 8.74729 -0.040226 0.000911 -0.002845
11.07764 5.85191 7.91440 -0.042122 0.022475 0.023103
10.87065 6.97978 6.99610 -0.006685 -0.024946 0.042039
11.51626 6.69710 5.78477 0.012374 0.009141 -0.070720
12.30419 5.45268 5.97591 -0.035694 0.046020 0.033416
11.39231 7.52558 4.66796 0.022610 -0.080867 0.101049
10.63389 8.67170 4.88016 0.009107 -0.018999 -0.044310
10.11101 9.00085 6.13112 -0.014372 -0.024275 0.072639
10.18844 8.16212 7.23479 -0.031096 0.104187 -0.096510
9.33511 10.24932 6.00318 0.011553 -0.037184 -0.048453
10.10096 9.65744 3.89886 0.014958 -0.037552 0.007093
8.61653 11.68543 4.11684 0.005334 -0.085273 -0.010480
7.82208 11.57580 2.97187 -0.038027 0.037855 -0.014244
7.02692 12.64721 2.55849 0.044511 -0.121735 -0.017785
7.02994 0.36094 3.33741 -0.014007 0.079813 0.021176
7.86964 0.48426 4.44916 0.034534 -0.050176 0.012072
8.66392 12.89419 4.81740 -0.035902 0.115198 0.027397
5.58262 1.72482 1.93942 0.001463 -0.013526 0.041709
4.39383 2.45200 2.04272 -0.028013 0.014648 -0.048842
3.75255 2.86616 0.87612 0.011974 -0.006711 0.092197
4.27863 2.51733 13.09189 0.018562 -0.011881 -0.031277
5.46325 1.78559 13.01326 0.029834 -0.019176 0.046554
6.13493 1.41287 0.69681 -0.016449 0.003613 -0.094598
12.06148 6.85741 10.93397 0.019678 -0.036472 0.043047
3.39802 8.48628 1.81460 -0.017358 -0.011598 -0.066538
6.18641 2.12697 8.82769 -0.005702 0.001873 -0.008947
8.40241 7.41162 12.34303 0.021720 0.053903 0.018157
13.38888 13.00451 4.36223 -0.038086 -0.052528 -0.014179
12.28273 1.02610 10.90060 0.031421 0.036798 -0.005478
6.71999 5.61944 4.88244 0.000039 -0.053254 -0.025023
3.76799 9.64321 9.45709 -0.013185 0.015600 0.029961
12.04686 5.01849 7.32335 0.013896 0.014635 -0.019466
9.31070 10.56603 4.63974 -0.015207 -0.000889 0.035590
3.78386 11.07881 6.69044 0.018927 0.029946 0.079473
12.17561 4.83971 12.10090 0.005876 0.100756 -0.038775
12.53088 8.96163 10.05052 0.042577 -0.177209 0.139360
3.09913 6.23430 2.42463 -0.044929 0.171699 -0.136043
3.32303 10.48986 0.57881 0.001733 -0.061481 0.042073
12.25523 11.44379 12.61166 -0.017752 -0.056462 -0.047051
7.76501 1.02197 10.17911 -0.069546 0.083929 -0.037704
4.79670 3.80519 7.96674 0.067779 -0.045303 0.048486
9.75993 5.71065 13.26567 -0.058253 0.042705 -0.038303
6.48501 8.39099 11.38055 0.049995 -0.032693 0.010163
10.93588 2.76311 2.60879 0.007373 0.012102 0.011622
11.94758 11.27231 5.02140 -0.016629 -0.059947 -0.061720
1.50289 1.26127 4.57401 -0.069462 -0.058461 0.066439
10.35004 13.28792 10.27794 0.013935 -0.013423 -0.021896
2.25371 3.69228 11.01761 0.029791 0.004217 0.001827
1.23348 0.98493 10.83810 -0.020589 0.074735 0.000437
4.71060 4.41621 5.10735 -0.040428 -0.084556 -0.042521
8.18200 7.43059 4.85494 -0.053260 -0.023624 0.028599
2.02789 8.07665 9.13309 0.013984 -0.003778 -0.003845
5.93929 10.57437 9.36208 0.043493 0.082891 0.040784
6.20105 1.43296 3.14346 0.004901 0.014713 0.012541
10.52360 5.64297 8.99349 0.004589 0.035868 -0.065926
13.05650 4.89271 5.20097 0.079080 -0.075289 -0.080179
8.77914 10.86493 6.90654 -0.075637 0.097887 0.113287
10.24217 9.67912 2.69100 0.029978 -0.033162 0.000096
1.34974 9.88440 11.89293 0.011624 -0.058564 0.033173
1.04211 5.26612 0.45335 -0.005175 0.051481 -0.031381
5.22889 10.35618 2.38553 -0.028086 -0.021902 0.019328
5.38474 11.61344 4.51531 0.001771 0.006149 0.024854
2.21678 9.19470 6.16680 0.022916 0.018581 -0.009548
2.07313 7.92615 4.03913 -0.008710 -0.012524 -0.024802
6.49695 11.54955 6.67213 0.013985 -0.037267 -0.016786
7.51922 0.06887 7.70598 -0.001641 0.004667 0.008429
3.60866 1.70473 8.49221 -0.019339 0.047197 0.029353
2.58067 13.13048 7.46207 -0.003406 -0.000365 0.000828
5.36955 6.16895 9.67366 0.041035 -0.024577 0.019790
8.93786 3.27002 11.84946 -0.035795 0.028170 -0.015608
10.28898 7.69189 0.75838 -0.005250 0.077964 -0.068262
12.03260 9.42913 0.82452 0.001492 0.020346 -0.016157
10.14414 11.45786 11.01312 0.014011 -0.067070 0.052048
8.40450 9.71341 10.91385 0.000681 -0.024295 0.007654
1.24669 11.84640 0.07309 0.017304 -0.010247 -0.023435
1.81024 12.53016 2.39136 0.004587 0.000214 0.004743
11.07642 13.05943 3.21693 -0.011431 0.009809 0.025675
10.51539 12.27536 0.94672 0.003744 0.000251 -0.006898
1.47576 1.81690 7.60396 0.003468 0.004244 0.015984
10.92413 12.20322 7.67674 0.011832 0.003532 -0.014924
9.80841 1.08532 11.93614 -0.024604 -0.017939 -0.032044
9.16330 1.89000 0.70727 -0.006212 -0.003039 -0.001913
13.28605 2.67804 1.63668 0.023932 0.014062 0.039230
0.48647 1.82484 12.88127 0.013537 -0.003947 -0.007336
8.97141 4.06464 1.17301 0.015006 -0.009418 0.005375
7.05622 5.24015 2.21561 0.031560 -0.025037 0.038863
8.49854 4.12430 6.11624 -0.021468 0.012473 0.006535
10.39785 2.88935 5.06466 -0.027863 0.022777 -0.037853
7.26621 9.08493 7.19777 -0.006079 0.009712 0.009850
3.14810 6.13568 7.15200 -0.003880 -0.008382 -0.007909
1.12423 10.11983 9.26264 -0.023731 -0.048401 -0.024953
13.43121 12.11071 9.90666 -0.012270 0.001206 -0.008739
3.59163 0.29915 11.53930 0.029056 0.058354 0.030590
4.76069 11.65392 11.00390 -0.004276 0.003011 0.003848
13.22925 3.33870 11.20815 -0.001232 0.036641 0.032576
11.51042 3.40339 9.41318 0.006668 0.006322 -0.004578
1.17892 4.99318 6.91066 -0.018888 -0.036404 0.062462
2.91257 4.38336 8.56855 -0.007305 -0.009039 0.005000
11.82789 7.27913 3.70065 0.021187 -0.029989 -0.037271
9.73712 8.40498 8.19560 -0.024377 0.026917 0.036384
7.80178 10.63867 2.42085 -0.016114 -0.067390 -0.050645
6.37134 12.53469 1.69669 0.003226 -0.025680 -0.015296
7.85469 1.41868 5.00098 0.008912 0.082461 0.055588
9.29478 12.98679 5.69850 0.002365 0.023338 0.022875
4.00477 2.69615 3.03090 -0.020400 0.018332 0.036325
2.83211 3.44660 0.95147 -0.004305 0.013591 0.023890
5.88196 1.51106 12.04609 0.022762 -0.015031 -0.030024
7.07144 0.86233 0.62108 0.005113 -0.004709 -0.017193
11.27683 6.60693 10.32547 -0.031382 -0.020169 -0.019720
3.76068 2.84623 12.19167 0.016825 -0.020199 0.027981
-----------------------------------------------------------------------------------
total drift: -0.037430 -0.064783 0.033772
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4911130872 eV
energy without entropy= -1428.5433317693 energy(sigma->0) = -1428.50851931
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 916
total energy-change (2. order) : 0.7396774E-01 (-0.7878325E+00)
number of electron 692.0000051 magnetization
augmentation part 29.5275551 magnetization
free energy = -0.142841715099E+04 energy without entropy= -0.142846545670E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) :-0.1876282E-01 (-0.2887527E-01)
number of electron 692.0000051 magnetization
augmentation part 29.5295158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8538
0.8538
free energy = -0.142843591381E+04 energy without entropy= -0.142848639690E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.3544320E-02 (-0.1179658E-02)
number of electron 692.0000051 magnetization
augmentation part 29.5282019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1947
0.8947 1.4947
free energy = -0.142843236949E+04 energy without entropy= -0.142848097178E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) : 0.1457418E-02 (-0.5928844E-03)
number of electron 692.0000052 magnetization
augmentation part 29.5290792 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2623
2.0794 0.9715 0.7362
free energy = -0.142843091207E+04 energy without entropy= -0.142847959095E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.5031603E-04 (-0.1598385E-03)
number of electron 692.0000052 magnetization
augmentation part 29.5280085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2937
2.3014 1.1021 1.1021 0.6690
free energy = -0.142843086176E+04 energy without entropy= -0.142847896575E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.1968974E-04 (-0.2127590E-04)
number of electron 692.0000052 magnetization
augmentation part 29.5280168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2829
2.2804 1.2597 1.2597 0.7023 0.9124
free energy = -0.142843084207E+04 energy without entropy= -0.142847869046E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.1626270E-04 (-0.4642780E-05)
number of electron 692.0000052 magnetization
augmentation part 29.5280582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2978
2.4495 1.4168 1.4168 0.6972 0.9033 0.9033
free energy = -0.142843082580E+04 energy without entropy= -0.142847851701E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) : 0.1107165E-04 (-0.7281731E-06)
number of electron 692.0000052 magnetization
augmentation part 29.5280336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3139
2.5090 1.5488 1.5488 0.7075 0.8695 1.0069 1.0069
free energy = -0.142843081473E+04 energy without entropy= -0.142847829351E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 684
total energy-change (2. order) : 0.8697520E-05 (-0.8051149E-06)
number of electron 692.0000052 magnetization
augmentation part 29.5280336 magnetization
free energy = -0.142843080604E+04 energy without entropy= -0.142847808766E+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 -57.1071 2 -55.1828 3 -55.2030 4 -57.1518 5 -55.0566
6 -55.2509 7 -55.2633 8 -55.1575 9 -57.2238 10 -57.2280
11 -55.3364 12 -54.4224 13 -54.3065 14 -55.8399 15 -54.3634
16 -54.4769 17 -55.6358 18 -54.2197 19 -54.3229 20 -55.3600
21 -54.3768 22 -54.2139 23 -57.3995 24 -55.4950 25 -55.4917
26 -57.4343 27 -55.4049 28 -55.5057 29 -55.4710 30 -55.3268
31 -57.3782 32 -57.4167 33 -55.2936 34 -54.1033 35 -54.0552
36 -55.4068 37 -53.8662 38 -54.1217 39 -55.5513 40 -54.1263
41 -54.2949 42 -55.2366 43 -54.2489 44 -54.1122 45 -57.2784
46 -55.3139 47 -55.3945 48 -57.3006 49 -55.2636 50 -55.4620
51 -55.2367 52 -55.1824 53 -56.9255 54 -57.4756 55 -55.3481
56 -54.1852 57 -54.2724 58 -55.6740 59 -54.1545 60 -54.2521
61 -55.9627 62 -54.3753 63 -54.5528 64 -55.3926 65 -54.6575
66 -54.4996 67 -57.1932 68 -55.3838 69 -55.3833 70 -57.2790
71 -55.2238 72 -55.3300 73 -55.3738 74 -55.3082 75 -57.3178
76 -57.1583 77 -55.3023 78 -54.1641 79 -54.2194 80 -55.7451
81 -54.1282 82 -54.1801 83 -56.4397 84 -55.0183 85 -55.0166
86 -56.0357 87 -55.1718 88 -54.6143 89 -57.8686 90 -55.5973
91 -55.6080 92 -57.6996 93 -55.4082 94 -55.4447 95 -55.4232
96 -55.3970 97 -57.3314 98 -57.2957 99 -55.4384 100 -54.5318
101 -54.4196 102 -55.8620 103 -54.2976 104 -54.5076 105 -55.4610
106 -53.7795 107 -53.8406 108 -53.6433 109 -53.9682 110 -54.0378
111 -70.2061 112 -70.5614 113 -70.8519 114 -70.8148 115 -70.6667
116 -70.5396 117 -70.5760 118 -70.7010 119 -71.1778 120 -70.8191
121 -77.2170 122 -75.8257 123 -75.8664 124 -75.9904 125 -75.9838
126 -76.8253 127 -76.1127 128 -76.1887 129 -76.1522 130 -76.1455
131 -77.2746 132 -76.0427 133 -75.9777 134 -75.5200 135 -75.7347
136 -77.1789 137 -75.7995 138 -76.0446 139 -76.0156 140 -75.8421
141 -77.1488 142 -76.7059 143 -76.3800 144 -75.9965 145 -75.9783
146 -37.9567 147 -38.0945 148 -37.6435 149 -37.6332 150 -37.7793
151 -37.7660 152 -37.4478 153 -37.5075 154 -37.7219 155 -37.6477
156 -38.4374 157 -38.2400 158 -37.2983 159 -37.3754 160 -36.9672
161 -37.2459 162 -37.3240 163 -37.4320 164 -37.5661 165 -37.4454
166 -38.2903 167 -38.1195 168 -37.2289 169 -37.7251 170 -37.3927
171 -37.4350 172 -37.6113 173 -37.7436 174 -38.0165 175 -37.8745
176 -38.1865 177 -38.2844 178 -37.2580 179 -37.6885 180 -37.3441
181 -37.2119 182 -37.8319 183 -38.0770 184 -38.1897 185 -37.7176
186 -38.2757 187 -38.3180 188 -37.6537 189 -37.7275 190 -37.5395
191 -37.7961 192 -36.8455 193 -37.0268 194 -37.3013 195 -37.5558
196 -39.7770 197 -36.8247
E-fermi : -0.3700 XC(G=0): -7.3693 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6635 2.00000
3 -22.6582 2.00000
4 -22.6313 2.00000
5 -22.6095 2.00000
6 -22.5900 2.00000
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351 1.0506 -0.00000
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355 1.7861 -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
10.142 13.485 -0.001 -0.002 -0.004 0.005 0.007 0.012
13.485 17.931 -0.001 -0.003 -0.005 0.007 0.009 0.015
-0.001 -0.001 -4.303 0.005 -0.004 8.418 -0.009 0.005
-0.002 -0.003 0.005 -4.288 0.002 -0.009 8.396 -0.004
-0.004 -0.005 -0.004 0.002 -4.287 0.005 -0.004 8.392
0.005 0.007 8.418 -0.009 0.005 -18.605 0.013 -0.004
0.007 0.009 -0.009 8.396 -0.004 0.013 -18.571 0.011
0.012 0.015 0.005 -0.004 8.392 -0.004 0.011 -18.562
total augmentation occupancy for first ion, spin component: 1
9.202 -4.403 -0.475 -0.024 -0.326 -0.109 -0.002 -0.072
-4.403 2.259 0.299 0.047 0.248 0.069 0.002 0.047
-0.475 0.299 1.895 -0.205 0.250 0.206 -0.040 0.035
-0.024 0.047 -0.205 1.401 0.206 -0.040 0.119 0.027
-0.326 0.248 0.250 0.206 1.532 0.035 0.027 0.131
-0.109 0.069 0.206 -0.040 0.035 0.027 -0.007 0.006
-0.002 0.002 -0.040 0.119 0.027 -0.007 0.011 0.003
-0.072 0.047 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 -3790.78395 82.43507 -2998.13465 -193.21834 2201.13253 1108.96653
Hartree 6007.98721 9654.67903 6509.71080 -313.15344 1146.54747 204.05928
E(xc) -2773.04060 -2774.97214 -2772.76459 0.98120 5.55780 4.85102
Local -10849.45225-18463.53471-12205.42866 531.60553 -3288.24643 -1234.01418
n-local -1260.50087 -1259.65057 -1258.58781 -8.24170 -0.22979 -5.14821
augment 137.07501 139.34034 140.82168 -0.36469 2.43931 0.24427
Kinetic 11611.38926 11708.47018 11667.27727 -15.64751 -69.90827 -74.29167
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.0271115 -12.9337096 -16.8068727 1.9610503 -2.7074001 4.6670415
in kB -11.1604059 -8.4773891 -11.0160506 1.2853688 -1.7745631 3.0590084
external PRESSURE = -10.2179486 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 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 -0.033676850 0.000000000 0.074235440 0.000185589
0.000000000 -0.033676850 13.470739210 0.000000000 0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.485E+02 -.144E+02 -.760E+02 0.522E+02 0.158E+02 0.782E+02 -.354E+01 -.111E+01 -.226E+01 0.262E-02 0.986E-03 -.136E-02
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-----------------------------------------------------------------------------------------------
0.881E+01 0.429E+01 0.602E+02 -.831E-12 0.118E-11 -.540E-12 -.886E+01 -.434E+01 -.601E+02 0.115E-01 -.235E-01 -.306E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59908 5.96155 11.85096 0.165039 0.341341 -0.044189
0.29714 6.65996 12.44754 -0.103267 -0.168779 -0.004283
0.38347 7.92976 11.86833 0.188600 0.364725 -0.006982
12.77374 8.05585 10.83358 0.234100 -0.807800 0.703725
1.31060 8.87737 12.30443 -0.182378 -0.322483 -0.036208
2.11869 8.45288 13.35181 0.109163 0.200491 0.018352
2.04600 7.20730 0.44159 -0.143752 -0.338532 -0.003376
1.13431 6.25233 -0.00505 0.175385 0.235579 0.051409
2.89945 7.16536 1.66142 -0.241881 0.718991 -0.737352
3.01668 9.31646 0.72287 -0.101398 -0.269963 -0.046446
3.65930 9.05848 3.08912 0.068788 -0.038169 -0.324478
4.59313 10.08070 3.22234 -0.025777 0.189564 0.445170
4.67615 10.79397 4.42868 0.123692 -0.142439 -0.521695
3.82462 10.45399 5.46855 -0.133381 0.059755 0.400443
2.89510 9.41673 5.34469 0.032396 -0.216413 -0.467362
2.81433 8.71540 4.14656 -0.098555 0.150701 0.513132
4.46670 12.25041 6.98562 -0.153346 0.119580 0.071508
5.85167 12.35183 7.01515 0.225303 0.115596 0.057944
6.43804 0.01265 7.62021 -0.239422 -0.103157 -0.061874
5.62290 1.01880 8.14342 0.243908 -0.019419 -0.004008
4.23510 0.92617 8.06987 -0.299031 -0.140188 -0.079050
3.65574 13.27275 7.46814 0.228575 0.127701 0.055450
7.18208 2.03461 9.83659 -0.290104 0.491009 -0.160592
7.29637 3.40658 10.40377 0.269899 -0.103307 0.218102
6.34063 4.21826 9.79646 -0.205654 0.232072 -0.110868
5.65162 3.42618 8.75501 0.323691 -0.127614 0.292093
6.12992 5.55109 10.14424 0.288580 -0.189498 0.189080
7.00930 6.02854 11.11245 -0.273362 0.123861 -0.188483
7.98528 5.22581 11.69551 0.202582 -0.275526 0.096540
8.16091 3.87775 11.38970 -0.273878 0.224666 -0.159663
8.84247 6.07488 12.54953 -0.307315 0.180686 -0.226680
7.19884 7.42285 11.59275 0.206716 -0.207795 0.082906
9.26151 8.53530 12.53109 0.076240 -0.199183 0.221353
10.26655 8.50348 0.03560 0.012048 0.254743 -0.199809
11.25726 9.48018 0.05825 -0.020731 -0.306681 0.235839
11.22587 10.49562 12.62295 -0.052667 0.240309 -0.269340
10.18914 10.60704 11.69341 -0.026713 -0.245359 0.161089
9.20778 9.61808 11.64625 0.036550 0.276514 -0.187305
12.58271 11.97259 0.39433 -0.159903 -0.020460 -0.062904
0.44918 12.10302 0.76748 0.130103 0.042818 0.118544
0.77010 12.49792 2.07398 -0.171665 -0.016906 -0.073015
13.20631 12.79372 2.96580 0.150862 -0.039817 -0.068713
11.87508 12.77045 2.53784 -0.142897 -0.048306 -0.188660
11.55347 12.34474 1.26250 0.167921 0.052782 0.127945
12.55825 12.30635 5.25722 -0.136930 -0.222075 -0.039658
12.61081 13.01751 6.53901 0.031343 -0.062436 -0.219647
0.19236 0.46604 6.50253 0.109172 0.169843 0.220412
0.67745 0.52508 5.07869 -0.413805 -0.357041 0.235164
0.61339 1.15592 7.64113 -0.044141 -0.124357 -0.250251
13.31685 0.94402 8.78652 -0.009669 0.009142 0.150107
12.15343 0.18168 8.76613 -0.082146 -0.180170 -0.274447
11.78653 12.86869 7.63845 0.059874 0.193528 0.299862
11.45769 0.28159 10.05821 0.124900 0.078159 0.024661
0.04851 1.46761 10.20076 -0.045754 0.034959 -0.049426
11.92391 1.44349 12.21355 0.104948 0.024421 0.011778
10.57561 1.45498 12.61065 -0.118804 0.020458 0.085664
10.20843 1.92989 0.41136 0.188719 -0.007805 -0.072568
11.18500 2.39248 1.29758 -0.180164 -0.023696 -0.015949
12.52644 2.36194 0.92387 0.169466 -0.036541 -0.132933
12.90134 1.86112 13.13549 -0.117937 0.041705 0.122608
9.78681 3.37813 3.05362 0.149656 -0.092101 0.122532
8.84386 4.02177 2.25156 -0.241791 0.166238 -0.038187
7.77165 4.70439 2.84195 0.239233 -0.171010 0.000458
7.64581 4.73951 4.22859 -0.182464 0.099711 -0.117411
8.58431 4.08167 5.02766 0.275354 -0.195598 0.080834
9.64991 3.39491 4.45043 -0.217106 0.143009 -0.030712
5.41133 5.36621 5.39310 -0.201789 -0.415164 -0.173817
5.13569 6.50322 6.33738 -0.027023 -0.077599 -0.051661
6.24354 7.35525 6.32463 0.090622 0.258845 0.143003
7.18859 6.87228 5.29659 -0.288523 -0.198824 0.096751
6.39267 8.43785 7.19407 -0.047484 -0.236248 -0.179335
5.32286 8.63855 8.05058 0.011820 0.100020 0.081726
4.17014 7.85639 8.01378 -0.112294 -0.244507 -0.140558
4.04238 6.74975 7.16524 0.053548 0.215881 0.144894
3.16630 8.47744 8.92204 0.089016 0.005638 -0.030118
5.12358 9.73520 9.02307 0.288448 0.353622 0.172055
3.06007 10.76368 9.98902 0.229161 0.117395 0.128804
1.70083 10.91803 9.71796 -0.262618 0.025470 -0.044356
1.02742 12.08737 10.06616 0.183177 0.030343 0.039570
1.73521 13.16836 10.60513 -0.259742 -0.020460 -0.091064
3.06071 12.97084 10.99199 0.239355 0.015632 0.089188
3.72257 11.77392 10.71307 -0.209611 -0.010827 -0.073773
1.49219 3.62199 10.04474 0.035872 -0.023411 0.167045
0.09188 3.04286 10.19716 0.022338 0.052467 0.069281
12.56905 3.57274 9.20635 -0.172732 -0.178766 0.243948
12.96403 4.28558 8.13260 0.190286 0.210381 -0.327055
0.90679 4.51268 7.85281 -0.215082 -0.051400 0.064843
1.85793 4.16682 8.74715 0.168218 0.020418 0.008659
11.07561 5.85299 7.91552 0.128252 0.051088 -0.253647
10.87032 6.97857 6.99812 -0.032693 0.189697 -0.171901
11.51686 6.69754 5.78136 -0.046859 -0.171751 0.429486
12.30247 5.45490 5.97752 0.416063 -0.345893 -0.364186
11.39340 7.52168 4.67284 0.019036 0.174431 -0.414991
10.63433 8.67079 4.87803 -0.012394 -0.074545 0.195361
10.11032 8.99968 6.13463 0.005904 0.213165 -0.451176
10.18694 8.16715 7.23013 0.013894 -0.296636 0.398433
9.33566 10.24753 6.00085 -0.320149 0.351267 0.529052
10.10168 9.65563 3.89920 0.026356 -0.030016 -0.055517
8.61679 11.68131 4.11634 -0.055819 0.324443 0.125521
7.82024 11.57763 2.97119 0.167178 -0.400907 0.009055
7.02907 12.64134 2.55763 -0.172436 0.440916 0.038845
7.02927 0.36479 3.33843 0.065970 -0.307862 -0.118148
7.87131 0.48184 4.44974 -0.176181 0.439170 0.039227
8.66219 12.89974 4.81872 0.154087 -0.465792 -0.044555
5.58269 1.72416 1.94143 -0.009608 0.001633 -0.207453
4.39248 2.45271 2.04036 0.104420 -0.069005 0.331055
3.75313 2.86584 0.88056 -0.059572 0.040400 -0.342365
4.27952 2.51676 13.09038 -0.002046 -0.001940 0.248192
5.46469 1.78467 13.01550 -0.086238 0.047931 -0.298944
6.13413 1.41304 0.69225 0.087891 -0.062692 0.361794
12.06243 6.85565 10.93604 -0.201886 0.012157 -0.186707
3.39718 8.48572 1.81139 0.119273 0.069059 0.205394
6.18614 2.12706 8.82726 -0.028111 -0.054081 -0.044518
8.40346 7.41422 12.34391 -0.027082 0.012093 -0.003646
13.38705 13.00197 4.36155 0.053286 0.049461 0.051095
12.28425 1.02787 10.90033 -0.069367 -0.040037 -0.041828
6.72000 5.61687 4.88123 -0.023251 0.054216 0.041851
3.76736 9.64396 9.45854 -0.000089 -0.034430 -0.013779
12.04753 5.01920 7.32241 -0.021027 0.026583 0.002332
9.30997 10.56599 4.64146 0.032449 -0.099441 -0.012532
3.78478 11.08025 6.69428 -0.014397 -0.152354 -0.130454
12.17590 4.84457 12.09903 -0.138994 -0.312005 0.058472
12.53294 8.95308 10.05724 -0.171619 0.639457 -0.565414
3.09697 6.24258 2.41807 0.152033 -0.651325 0.553819
3.32311 10.48690 0.58084 0.065570 0.186369 0.016144
12.25437 11.44107 12.60939 0.054705 0.006537 0.051364
7.76166 1.02602 10.17729 0.219922 -0.411890 0.129912
4.79997 3.80300 7.96908 -0.245949 0.104151 -0.233375
9.75712 5.71271 13.26382 0.252333 -0.085778 0.205146
6.48742 8.38942 11.38104 -0.131645 0.185984 -0.046356
10.93624 2.76370 2.60935 0.000452 0.017038 0.019386
11.94677 11.26942 5.01843 0.115946 0.186202 0.019540
1.49954 1.25845 4.57722 0.338581 0.291110 -0.193773
10.35071 13.28727 10.27689 -0.062770 -0.040237 -0.005755
2.25514 3.69248 11.01770 -0.070420 -0.002306 -0.151723
1.23248 0.98853 10.83813 0.087658 -0.029193 0.024230
4.70865 4.41213 5.10530 0.228901 0.316573 0.094906
8.17943 7.42945 4.85632 0.234744 0.139949 -0.105010
2.02857 8.07647 9.13291 -0.068834 -0.029287 0.013260
5.94138 10.57837 9.36404 -0.298710 -0.282130 -0.114405
6.20129 1.43367 3.14406 -0.009705 0.045676 0.020215
10.52382 5.64470 8.99030 -0.143586 -0.032205 0.224129
13.06032 4.88908 5.19710 -0.325453 0.244829 0.337480
8.77549 10.86965 6.91200 0.249546 -0.275146 -0.412625
10.24361 9.67752 2.69101 0.008210 -0.019645 0.050471
1.35030 9.88158 11.89453 0.026532 0.073454 -0.007215
1.04186 5.26860 0.45184 -0.029279 -0.053497 0.000821
5.22753 10.35513 2.38646 0.045813 0.006358 -0.084748
5.38482 11.61374 4.51651 0.012106 0.032993 0.050119
2.21789 9.19560 6.16634 -0.038266 0.006185 0.076327
2.07271 7.92555 4.03794 -0.007538 -0.016891 -0.046421
6.49762 11.54775 6.67132 -0.005853 -0.027414 -0.007701
7.51915 0.06909 7.70638 0.081246 0.008332 0.013724
3.60773 1.70701 8.49363 0.027125 0.010999 0.011640
2.58050 13.13046 7.46211 -0.070309 -0.010725 0.000184
5.37153 6.16776 9.67461 -0.092475 0.078895 -0.062682
8.93614 3.27138 11.84871 0.089173 -0.067966 0.059879
10.28873 7.69565 0.75509 0.003970 -0.049137 0.051784
12.03267 9.43011 0.82374 -0.022382 0.038389 -0.057454
10.14481 11.45463 11.01564 0.008452 0.047062 -0.039899
8.40453 9.71224 10.91421 0.025148 -0.038674 0.035142
1.24752 11.84591 0.07196 -0.000097 -0.006870 -0.015055
1.81046 12.53017 2.39159 0.063726 0.002120 0.027323
11.07587 13.05990 3.21817 -0.007020 0.010025 0.036205
10.51557 12.27537 0.94638 -0.046959 -0.002930 -0.021763
1.47593 1.81710 7.60473 0.040400 0.032025 0.035291
10.92470 12.20339 7.67602 -0.044023 -0.053061 -0.039910
9.80722 1.08446 11.93459 0.013844 -0.001822 -0.008144
9.16300 1.88985 0.70718 -0.066352 -0.004566 0.018224
13.28721 2.67872 1.63857 -0.005089 0.006268 0.021561
0.48713 1.82465 12.88092 0.045751 -0.004495 -0.015719
8.97214 4.06419 1.17327 0.025964 -0.014932 0.004758
7.05774 5.23894 2.21748 -0.050576 0.034393 -0.026315
8.49751 4.12490 6.11656 -0.032963 0.020645 -0.028691
10.39651 2.89044 5.06284 0.034773 -0.018307 0.015104
7.26592 9.08540 7.19825 0.053190 0.070648 0.022965
3.14791 6.13527 7.15162 -0.054022 -0.061132 -0.020934
1.12308 10.11749 9.26143 0.027451 0.008285 0.005857
13.43062 12.11077 9.90624 -0.062394 -0.001182 -0.016276
3.59303 0.30197 11.54077 -0.034817 -0.011723 -0.021201
4.76049 11.65406 11.00409 0.054921 0.000459 0.020976
13.22919 3.34047 11.20972 0.025164 0.010385 -0.080913
11.51075 3.40369 9.41296 0.066096 0.016719 -0.022780
1.17801 4.99143 6.91368 0.014468 0.018015 -0.053350
2.91222 4.38293 8.56879 -0.046479 -0.015772 0.011353
11.82892 7.27768 3.69886 -0.033110 -0.011555 0.122681
9.73594 8.40628 8.19735 0.025539 0.021745 -0.105382
7.80100 10.63542 2.41841 -0.016346 0.074658 0.026900
6.37149 12.53345 1.69595 0.024682 -0.043921 -0.006290
7.85512 1.42266 5.00366 0.016536 -0.098991 -0.046895
9.29490 12.98791 5.69960 -0.015314 0.040707 0.012243
4.00379 2.69703 3.03265 0.016121 -0.003082 -0.067117
2.83190 3.44726 0.95262 0.021029 -0.004996 0.032872
5.88306 1.51034 12.04465 -0.009382 0.006988 0.057770
7.07169 0.86210 0.62025 -0.016047 0.006104 -0.032597
11.27532 6.60596 10.32452 0.077235 0.002631 0.082758
3.76149 2.84525 12.19302 -0.015110 0.002163 -0.037604
-----------------------------------------------------------------------------------
total drift: -0.038196 -0.073666 0.038264
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4308060351 eV
energy without entropy= -1428.4780876641 energy(sigma->0) = -1428.44656658
d Force =-0.6051658E-01[-0.167E+00, 0.461E-01] d Energy =-0.6030705E-01-0.210E-03
d Force =-0.7012494E+01[-0.753E+01,-0.649E+01] d Ewald =-0.7011965E+01-0.529E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.060307 1 .order 0.060517 -0.046083 0.167116
(g-gl).g = 0.461E-01 g.g = 0.461E-01 gl.gl = 0.000E+00
g(Force) = 0.461E-01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.21715 (harmonic = 0.21615) maximal distance =0.00179871
next E = -1428.496119 (d E = -0.00501)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.5662161E-01 (-0.4820007E+00)
number of electron 692.0000047 magnetization
augmentation part 29.5191157 magnetization
free energy = -0.142848743634E+04 energy without entropy= -0.142853785305E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) :-0.1172638E-01 (-0.1707387E-01)
number of electron 692.0000046 magnetization
augmentation part 29.5177222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8495
0.8495
free energy = -0.142849916272E+04 energy without entropy= -0.142854758577E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.2123146E-02 (-0.6978668E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5181968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2035
0.8905 1.5164
free energy = -0.142849703957E+04 energy without entropy= -0.142854659521E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) : 0.8882423E-03 (-0.3538348E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5170223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2559
2.0786 0.9931 0.6961
free energy = -0.142849615133E+04 energy without entropy= -0.142854543015E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.3037382E-04 (-0.9988296E-04)
number of electron 692.0000046 magnetization
augmentation part 29.5180530 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2959
2.3150 1.1119 1.1119 0.6451
free energy = -0.142849612096E+04 energy without entropy= -0.142854581827E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.5031296E-05 (-0.1336333E-04)
number of electron 692.0000046 magnetization
augmentation part 29.5180466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
2.2840 1.2727 1.2727 0.6674 0.9015
free energy = -0.142849611593E+04 energy without entropy= -0.142854590139E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 748
total energy-change (2. order) : 0.5953552E-05 (-0.2452815E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5180466 magnetization
free energy = -0.142849610997E+04 energy without entropy= -0.142854594578E+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 -57.1303 2 -55.2129 3 -55.2321 4 -57.1541 5 -55.0773
6 -55.2784 7 -55.2926 8 -55.1796 9 -57.2160 10 -57.2403
11 -55.3168 12 -54.4034 13 -54.2853 14 -55.8351 15 -54.3417
16 -54.4567 17 -55.6477 18 -54.2282 19 -54.3291 20 -55.3712
21 -54.3830 22 -54.2213 23 -57.4046 24 -55.5129 25 -55.5087
26 -57.4457 27 -55.4150 28 -55.5202 29 -55.4863 30 -55.3359
31 -57.3862 32 -57.4302 33 -55.3109 34 -54.1144 35 -54.0692
36 -55.4280 37 -53.8776 38 -54.1368 39 -55.5653 40 -54.1302
41 -54.2971 42 -55.2446 43 -54.2556 44 -54.1170 45 -57.2929
46 -55.3167 47 -55.3986 48 -57.2864 49 -55.2652 50 -55.4710
51 -55.2386 52 -55.1866 53 -56.9290 54 -57.4846 55 -55.3579
56 -54.1901 57 -54.2778 58 -55.6848 59 -54.1607 60 -54.2575
61 -55.9694 62 -54.3738 63 -54.5488 64 -55.3897 65 -54.6555
66 -54.5006 67 -57.1991 68 -55.3741 69 -55.3753 70 -57.2665
71 -55.2162 72 -55.3207 73 -55.3651 74 -55.2973 75 -57.3074
76 -57.1598 77 -55.2914 78 -54.1534 79 -54.2096 80 -55.7368
81 -54.1178 82 -54.1708 83 -56.4446 84 -55.0223 85 -55.0228
86 -56.0384 87 -55.1737 88 -54.6133 89 -57.8589 90 -55.5883
91 -55.5949 92 -57.7049 93 -55.4001 94 -55.4278 95 -55.4110
96 -55.3885 97 -57.3351 98 -57.2790 99 -55.4341 100 -54.5266
101 -54.4150 102 -55.8448 103 -54.2946 104 -54.5054 105 -55.4449
106 -53.7715 107 -53.8344 108 -53.6379 109 -53.9638 110 -54.0301
111 -70.2438 112 -70.5833 113 -70.8844 114 -70.8488 115 -70.6752
116 -70.5577 117 -70.5794 118 -70.6854 119 -71.1757 120 -70.7878
121 -77.2355 122 -75.8326 123 -75.8073 124 -75.9275 125 -75.9865
126 -76.8593 127 -76.0870 128 -76.1764 129 -76.1373 130 -76.1419
131 -77.2944 132 -76.0761 133 -75.9259 134 -75.5146 135 -75.7466
136 -77.1771 137 -75.8322 138 -76.0081 139 -75.9984 140 -75.8692
141 -77.1060 142 -76.6778 143 -76.4227 144 -76.0434 145 -75.9624
146 -37.9355 147 -38.0825 148 -37.5992 149 -37.6094 150 -37.7367
151 -37.7456 152 -37.4634 153 -37.4916 154 -37.7360 155 -37.6378
156 -38.3963 157 -38.2047 158 -37.2633 159 -37.3943 160 -36.9405
161 -37.2624 162 -37.3306 163 -37.4157 164 -37.5704 165 -37.4370
166 -38.2773 167 -38.1067 168 -37.2402 169 -37.7115 170 -37.4020
171 -37.4301 172 -37.6080 173 -37.7081 174 -38.0191 175 -37.8547
176 -38.1667 177 -38.2585 178 -37.2623 179 -37.6727 180 -37.3613
181 -37.1947 182 -37.8641 183 -38.0921 184 -38.1630 185 -37.7254
186 -38.3108 187 -38.3473 188 -37.6869 189 -37.7301 190 -37.5849
191 -37.8037 192 -36.8646 193 -37.0255 194 -37.3191 195 -37.5584
196 -39.8240 197 -36.8031
E-fermi : -0.3769 XC(G=0): -7.3696 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9692 2.00000
2 -22.6580 2.00000
3 -22.6558 2.00000
4 -22.6266 2.00000
5 -22.6090 2.00000
6 -22.5588 2.00000
7 -22.5255 2.00000
8 -22.5157 2.00000
9 -22.4407 2.00000
10 -22.4259 2.00000
11 -22.3873 2.00000
12 -22.3711 2.00000
13 -22.3392 2.00000
14 -22.2920 2.00000
15 -22.2026 2.00000
16 -22.0890 2.00000
17 -22.0739 2.00000
18 -21.9543 2.00000
19 -21.9154 2.00000
20 -21.8754 2.00000
21 -21.8626 2.00000
22 -21.8404 2.00000
23 -21.7842 2.00000
24 -21.7288 2.00000
25 -21.4782 2.00000
26 -20.2483 2.00000
27 -19.9428 2.00000
28 -19.8724 2.00000
29 -19.8528 2.00000
30 -19.7646 2.00000
31 -19.7273 2.00000
32 -19.7088 2.00000
33 -19.6942 2.00000
34 -19.6526 2.00000
35 -19.3548 2.00000
36 -18.1395 2.00000
37 -18.0897 2.00000
38 -17.9663 2.00000
39 -17.9329 2.00000
40 -17.7191 2.00000
41 -17.2610 2.00000
42 -17.1191 2.00000
43 -17.0997 2.00000
44 -16.9600 2.00000
45 -16.8870 2.00000
46 -16.8299 2.00000
47 -16.7570 2.00000
48 -16.6758 2.00000
49 -16.5724 2.00000
50 -16.3810 2.00000
51 -16.0043 2.00000
52 -15.9358 2.00000
53 -15.8492 2.00000
54 -15.7410 2.00000
55 -15.5884 2.00000
56 -15.3507 2.00000
57 -15.2487 2.00000
58 -15.2440 2.00000
59 -15.0706 2.00000
60 -14.9883 2.00000
61 -14.9720 2.00000
62 -14.7625 2.00000
63 -14.7314 2.00000
64 -14.7021 2.00000
65 -14.4086 2.00000
66 -14.3119 2.00000
67 -14.2776 2.00000
68 -14.2036 2.00000
69 -14.1754 2.00000
70 -14.1585 2.00000
71 -14.0669 2.00000
72 -14.0231 2.00000
73 -13.9785 2.00000
74 -13.9578 2.00000
75 -13.9104 2.00000
76 -13.8509 2.00000
77 -13.6864 2.00000
78 -13.6175 2.00000
79 -13.4673 2.00000
80 -13.3663 2.00000
81 -13.0251 2.00000
82 -12.8954 2.00000
83 -12.8542 2.00000
84 -12.7863 2.00000
85 -12.6443 2.00000
86 -12.5593 2.00000
87 -12.5461 2.00000
88 -12.4898 2.00000
89 -12.4224 2.00000
90 -12.2589 2.00000
91 -12.1509 2.00000
92 -11.9780 2.00000
93 -11.9601 2.00000
94 -11.7274 2.00000
95 -11.7011 2.00000
96 -11.6021 2.00000
97 -11.4408 2.00000
98 -11.4230 2.00000
99 -11.3028 2.00000
100 -11.1917 2.00000
101 -11.1553 2.00000
102 -11.0499 2.00000
103 -11.0226 2.00000
104 -10.9820 2.00000
105 -10.9503 2.00000
106 -10.8792 2.00000
107 -10.8212 2.00000
108 -10.6698 2.00000
109 -10.6299 2.00000
110 -10.5474 2.00000
111 -10.5241 2.00000
112 -10.5128 2.00000
113 -10.3970 2.00000
114 -10.3589 2.00000
115 -10.3076 2.00000
116 -10.2557 2.00000
117 -10.2454 2.00000
118 -10.1779 2.00000
119 -10.1663 2.00000
120 -10.0755 2.00000
121 -10.0339 2.00000
122 -9.9892 2.00000
123 -9.9029 2.00000
124 -9.7806 2.00000
125 -9.6929 2.00000
126 -9.5463 2.00000
127 -9.4468 2.00000
128 -9.3999 2.00000
129 -9.3049 2.00000
130 -9.1991 2.00000
131 -9.1605 2.00000
132 -9.0988 2.00000
133 -9.0766 2.00000
134 -9.0264 2.00000
135 -8.9269 2.00000
136 -8.8408 2.00000
137 -8.8019 2.00000
138 -8.7841 2.00000
139 -8.7696 2.00000
140 -8.6873 2.00000
141 -8.6645 2.00000
142 -8.4398 2.00000
143 -8.3820 2.00000
144 -8.3184 2.00000
145 -8.2632 2.00000
146 -8.1200 2.00000
147 -8.0820 2.00000
148 -8.0686 2.00000
149 -7.9939 2.00000
150 -7.8920 2.00000
151 -7.8423 2.00000
152 -7.8250 2.00000
153 -7.7779 2.00000
154 -7.7717 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3801.56832 80.62720 -2991.12038 -187.82086 2242.78676 1105.50239
Hartree 6004.04287 9651.62492 6511.23638 -314.88076 1149.53165 202.15700
E(xc) -2772.91733 -2774.82151 -2772.60854 1.00485 5.67010 4.85090
Local -10836.69890-18458.79468-12213.11603 529.82764 -3322.92761 -1229.23334
n-local -1260.35291 -1259.32843 -1258.44425 -8.31194 -0.68875 -5.07687
augment 137.03581 139.30507 140.76972 -0.36473 2.35549 0.26960
Kinetic 11611.47372 11707.13452 11666.35022 -16.47593 -72.39797 -74.65482
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.6859762 -13.9538274 -16.6337873 2.9782616 4.3296703 3.8148633
in kB -12.2477074 -9.1460245 -10.9026019 1.9520991 2.8378787 2.5004490
external PRESSURE = -10.7654446 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 0.000000000 0.074234976 0.000000000 0.000000000
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0.000000000 -0.033676850 13.470739210 0.000000000 0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.114E+02 -.747E+01 0.423E+02 -.106E+02 0.778E+01 -.482E+02 -.753E+00 -.326E+00 0.588E+01 0.238E-03 -.486E-03 -.325E-03
0.482E+02 -.339E+02 0.472E+02 -.520E+02 0.367E+02 -.505E+02 0.383E+01 -.283E+01 0.331E+01 0.581E-03 -.109E-02 -.508E-03
-.158E+01 0.147E+02 -.594E+02 0.110E+01 -.145E+02 0.651E+02 0.458E+00 -.212E+00 -.569E+01 0.735E-04 -.911E-03 -.124E-03
-.372E+02 0.289E+02 -.383E+02 0.412E+02 -.316E+02 0.415E+02 -.397E+01 0.267E+01 -.319E+01 -.833E-04 -.500E-03 -.262E-03
-.404E+02 -.252E+02 -.962E+01 0.451E+02 0.289E+02 0.971E+01 -.474E+01 -.360E+01 -.776E-01 0.840E-03 0.683E-03 0.560E-03
0.556E+02 0.321E+02 0.183E+02 -.605E+02 -.355E+02 -.184E+02 0.487E+01 0.338E+01 0.908E-01 0.279E-03 -.114E-02 0.467E-03
0.415E+02 0.310E+02 0.387E+02 -.448E+02 -.355E+02 -.411E+02 0.324E+01 0.446E+01 0.244E+01 -.394E-03 0.352E-03 0.446E-03
0.478E+02 0.297E+02 0.113E+02 -.537E+02 -.297E+02 -.122E+02 0.590E+01 0.359E-01 0.832E+00 -.995E-03 0.731E-03 0.304E-03
-.455E+02 -.331E+02 -.476E+02 0.484E+02 0.374E+02 0.504E+02 -.283E+01 -.428E+01 -.279E+01 0.517E-03 0.100E-02 0.482E-03
-.679E+02 -.698E+01 -.524E+02 0.737E+02 0.631E+01 0.540E+02 -.576E+01 0.670E+00 -.155E+01 0.950E-03 0.272E-03 0.270E-03
0.660E+01 -.257E+02 -.576E+02 -.832E+01 0.274E+02 0.628E+02 0.172E+01 -.164E+01 -.518E+01 -.354E-03 0.165E-03 0.700E-03
0.733E+02 0.117E+02 0.790E-01 -.790E+02 -.125E+02 0.104E+01 0.572E+01 0.808E+00 -.113E+01 -.760E-04 -.309E-03 0.336E-03
-.338E+02 -.270E+02 0.651E+02 0.353E+02 0.294E+02 -.702E+02 -.152E+01 -.249E+01 0.513E+01 -.503E-03 -.933E-03 0.241E-03
-.412E+02 -.187E+02 0.138E+02 0.470E+02 0.198E+02 -.148E+02 -.575E+01 -.111E+01 0.984E+00 0.335E-03 -.630E-03 0.457E-03
-.409E+02 0.215E+02 0.633E+02 0.433E+02 -.229E+02 -.686E+02 -.234E+01 0.133E+01 0.525E+01 -.260E-03 -.133E-03 -.489E-03
0.242E+02 -.179E+02 -.569E+02 -.267E+02 0.193E+02 0.622E+02 0.241E+01 -.136E+01 -.523E+01 -.394E-03 0.349E-03 0.117E-03
0.228E+02 0.498E+02 0.548E+02 -.229E+02 -.549E+02 -.578E+02 0.429E-01 0.506E+01 0.300E+01 0.104E-02 0.122E-02 -.397E-04
0.381E+02 0.213E+02 0.614E+02 -.416E+02 -.220E+02 -.660E+02 0.353E+01 0.604E+00 0.463E+01 0.957E-03 0.120E-02 0.168E-03
-.679E-01 -.463E+02 -.371E+02 -.388E-01 0.514E+02 0.401E+02 0.117E+00 -.509E+01 -.295E+01 0.591E-04 -.432E-03 -.459E-03
-.276E+02 -.338E+02 -.467E+02 0.310E+02 0.343E+02 0.515E+02 -.335E+01 -.474E+00 -.477E+01 -.115E-03 0.475E-04 -.357E-03
0.381E+02 -.157E+02 -.446E+02 -.402E+02 0.171E+02 0.500E+02 0.209E+01 -.134E+01 -.535E+01 0.890E-03 -.560E-03 -.556E-03
0.441E+02 -.293E+02 -.179E+02 -.489E+02 0.324E+02 0.184E+02 0.484E+01 -.309E+01 -.412E+00 0.803E-04 -.490E-03 -.679E-03
-.145E+02 0.258E+02 0.248E+02 0.167E+02 -.273E+02 -.299E+02 -.222E+01 0.150E+01 0.508E+01 0.272E-03 0.657E-03 0.437E-03
-.398E+02 0.358E+02 0.207E+02 0.448E+02 -.388E+02 -.212E+02 -.494E+01 0.292E+01 0.453E+00 0.252E-03 0.301E-03 0.536E-03
0.563E+02 0.231E+01 0.315E+02 -.619E+02 -.415E+01 -.358E+02 0.560E+01 0.182E+01 0.431E+01 -.771E-03 -.523E-03 0.537E-03
0.931E+01 -.184E+02 0.176E+02 -.122E+02 0.202E+02 -.224E+02 0.289E+01 -.184E+01 0.484E+01 0.367E-03 0.367E-03 0.255E-03
-----------------------------------------------------------------------------------------------
0.831E+01 0.445E+01 0.604E+02 -.707E-12 0.597E-12 0.899E-12 -.835E+01 -.453E+01 -.604E+02 0.867E-03 0.179E-01 0.539E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60049 5.96194 11.85194 0.003733 0.061455 -0.029547
0.29691 6.65849 12.44814 -0.016919 -0.005494 -0.012784
0.38427 7.93305 11.86739 0.025234 0.010517 0.019054
12.77448 8.05352 10.83577 0.030948 -0.120367 0.100338
1.30825 8.87595 12.30299 0.008493 -0.041094 0.021089
2.11916 8.45553 13.35173 0.014869 -0.012477 0.007618
2.04558 7.20506 0.44263 -0.022393 -0.026619 -0.022380
1.13690 6.25350 -0.00302 -0.014997 0.026706 -0.030774
2.89806 7.16764 1.65941 -0.026647 0.095085 -0.112923
3.01531 9.31638 0.72105 0.005500 -0.052897 0.022073
3.65970 9.05848 3.08773 0.003727 -0.011367 -0.046518
4.59312 10.08238 3.22539 -0.002878 0.012228 0.037513
4.67720 10.79220 4.42358 0.006198 0.005301 -0.011555
3.82353 10.45421 5.47104 -0.003875 0.012604 0.040455
2.89489 9.41488 5.34152 0.007915 -0.014431 -0.038993
2.81341 8.71682 4.15160 -0.002616 0.003654 0.013071
4.46570 12.25203 6.98578 -0.009745 -0.002698 0.014483
5.85312 12.35391 7.01611 0.018955 -0.019543 -0.007568
6.43596 0.01231 7.61994 -0.009121 -0.015787 -0.008130
5.62483 1.01853 8.14361 0.013793 0.002415 -0.003886
4.23311 0.92407 8.06877 -0.024689 0.011751 0.004795
3.65751 13.27341 7.46871 0.012141 0.013939 0.001862
7.18165 2.03690 9.83655 -0.049919 0.056407 -0.030420
7.29854 3.40560 10.40524 0.011669 -0.001561 0.016056
6.33868 4.21991 9.79547 -0.003673 0.014261 -0.003743
5.65255 3.42665 8.75634 0.049149 -0.035022 0.035583
6.13200 5.54993 10.14556 0.019893 -0.016622 0.013798
7.00728 6.02960 11.11075 -0.016496 0.003613 -0.005389
7.98713 5.22317 11.69568 0.003812 -0.005318 0.017050
8.15919 3.87893 11.38833 -0.023664 0.024174 -0.005922
8.84125 6.07413 12.54800 -0.040436 0.055198 -0.016578
7.19899 7.42158 11.59221 0.044398 -0.018966 0.031046
9.26143 8.53264 12.53286 0.019326 0.014732 0.010577
10.26629 8.50347 0.03522 0.007163 0.054705 -0.035162
11.25691 9.47684 0.06073 0.002958 0.006071 -0.004552
11.22557 10.49854 12.62125 -0.006116 -0.010445 -0.022203
10.18879 10.60673 11.69376 0.002531 -0.046152 0.028725
9.20797 9.62090 11.64452 0.004159 -0.000525 -0.003833
12.58123 11.97201 0.39459 -0.003204 0.008441 -0.018394
0.44950 12.10330 0.76887 0.019813 0.002803 -0.003467
0.76854 12.49761 2.07282 -0.006305 0.003030 0.009302
13.20782 12.79380 2.96448 0.001013 -0.010568 0.010483
11.87422 12.76973 2.53534 -0.011990 0.004473 0.011050
11.55464 12.34474 1.26326 0.012732 0.012488 0.011310
12.55762 12.30526 5.25924 -0.016244 -0.024898 -0.052346
12.61069 13.01634 6.53843 0.009202 0.011114 -0.034978
0.19295 0.46621 6.50395 0.011848 0.033528 0.019411
0.67541 0.52343 5.07892 -0.048089 -0.042547 0.044076
0.61252 1.15467 7.63757 0.008320 -0.002210 0.018868
13.31607 0.94471 8.78678 0.014639 -0.012042 0.026882
12.15287 0.18060 8.76489 -0.005967 -0.016706 -0.033600
11.78694 12.87076 7.64269 0.005148 -0.000352 -0.022149
11.45851 0.28192 10.05920 0.011568 0.010820 -0.013800
0.04755 1.46769 10.19973 0.003136 0.006617 0.009974
11.92431 1.44362 12.21406 0.013585 0.003890 -0.004388
10.57513 1.45538 12.61193 -0.013685 -0.003920 -0.010168
10.21021 1.92986 0.41070 0.005154 -0.000619 -0.000424
11.18318 2.39216 1.29687 -0.000717 0.000825 0.008623
12.52720 2.36123 0.92186 0.019743 0.007028 0.012842
12.90008 1.86133 13.13659 -0.000320 0.004027 0.002608
9.78792 3.37746 3.05484 0.011530 -0.006584 0.000120
8.84122 4.02322 2.25119 0.001329 0.006852 0.000007
7.77298 4.70361 2.84145 0.024593 -0.020502 0.011092
7.64436 4.74137 4.22803 -0.008052 -0.018591 -0.014083
8.58725 4.07967 5.02844 -0.001281 -0.000166 0.000407
9.64923 3.39539 4.45084 -0.033951 0.021679 -0.014825
5.41008 5.36495 5.39267 -0.016811 -0.066884 -0.029753
5.13518 6.50315 6.33784 0.004068 -0.014854 -0.020166
6.24453 7.35635 6.32579 -0.001208 0.034773 0.008275
7.18767 6.87113 5.29770 -0.041249 -0.020729 -0.003772
6.39240 8.43483 7.19182 -0.004150 0.009970 0.007094
5.32313 8.63933 8.05051 -0.003445 0.005163 0.019005
4.16936 7.85503 8.01346 -0.008388 -0.025159 -0.024151
4.04273 6.75289 7.16769 0.004256 -0.017199 -0.019421
3.16696 8.47723 8.92138 0.004633 0.003711 0.006648
5.12534 9.73613 9.02326 0.030989 0.058775 0.035454
3.06226 10.76468 9.98988 0.005829 0.003377 0.009124
1.69942 10.91934 9.71820 -0.030511 -0.019802 -0.014785
1.02919 12.08784 10.06673 0.001409 -0.005203 -0.003945
1.73366 13.16697 10.60454 -0.027038 0.029298 -0.006751
3.06266 12.96942 10.99201 0.014255 0.031917 0.019799
3.72125 11.77310 10.71201 -0.018057 0.016175 0.006035
1.49188 3.62137 10.04678 0.013744 0.008255 -0.006199
0.09218 3.04251 10.19911 -0.000742 0.018867 -0.025513
12.56778 3.57150 9.20909 -0.010935 -0.012934 -0.005448
12.96571 4.28707 8.13040 0.005885 0.013537 -0.024199
0.90499 4.51271 7.85272 -0.009959 -0.011927 0.016444
1.85945 4.16678 8.74726 0.005360 0.005172 -0.000762
11.07720 5.85214 7.91464 -0.005862 0.029144 -0.036430
10.87058 6.97952 6.99654 -0.012189 0.021395 -0.004837
11.51639 6.69719 5.78403 -0.000651 -0.029056 0.036851
12.30382 5.45316 5.97626 0.064337 -0.040961 -0.054526
11.39254 7.52474 4.66902 0.022047 -0.026240 -0.008869
10.63399 8.67150 4.87970 0.004246 -0.031129 0.008382
10.11086 9.00060 6.13188 -0.009144 0.025989 -0.040349
10.18812 8.16321 7.23378 -0.021459 0.018528 0.008582
9.33523 10.24893 6.00268 -0.061889 0.049900 0.077069
10.10112 9.65705 3.89894 0.017329 -0.034574 -0.006802
8.61659 11.68453 4.11674 -0.007917 0.004952 0.019629
7.82168 11.57620 2.97172 0.005972 -0.057501 -0.008394
7.02738 12.64593 2.55830 -0.002263 0.001033 -0.003579
7.02979 0.36178 3.33763 0.002318 -0.004812 -0.010443
7.87001 0.48374 4.44928 -0.011041 0.055718 0.017875
8.66354 12.89539 4.81769 0.005086 -0.012303 0.010197
5.58263 1.72468 1.93985 -0.001185 -0.010175 -0.014501
4.39353 2.45216 2.04221 0.001322 -0.004564 0.033464
3.75267 2.86609 0.87708 -0.002232 0.003122 -0.003969
4.27882 2.51720 13.09157 0.013976 -0.010123 0.029295
5.46356 1.78539 13.01375 0.004039 -0.004122 -0.028038
6.13475 1.41290 0.69582 0.004787 -0.010022 0.006355
12.06168 6.85703 10.93442 -0.026894 -0.024576 -0.006754
3.39784 8.48616 1.81390 0.015525 0.007589 -0.001040
6.18635 2.12699 8.82760 -0.012183 -0.012386 -0.018977
8.40264 7.41218 12.34322 0.009146 0.042993 0.012179
13.38848 13.00396 4.36208 -0.017405 -0.029477 0.002488
12.28306 1.02648 10.90054 0.011851 0.018694 -0.016776
6.71999 5.61888 4.88218 -0.006240 -0.028372 -0.008984
3.76786 9.64337 9.45740 -0.012481 0.007594 0.021753
12.04700 5.01864 7.32314 0.006378 0.017490 -0.014501
9.31054 10.56602 4.64011 -0.004248 -0.023747 0.026717
3.78406 11.07912 6.69128 0.010961 -0.012184 0.024876
12.17567 4.84077 12.10049 -0.023167 0.015578 -0.018355
12.53133 8.95977 10.05198 -0.000505 -0.007897 -0.006893
3.09866 6.23610 2.42321 -0.003178 0.003821 0.006155
3.32305 10.48922 0.57926 0.014944 -0.012128 0.037137
12.25504 11.44320 12.61117 -0.000885 -0.041660 -0.026433
7.76428 1.02285 10.17871 -0.009645 -0.020346 -0.003373
4.79741 3.80471 7.96724 0.001435 -0.013940 -0.011518
9.75932 5.71110 13.26527 0.008005 0.014845 0.013373
6.48553 8.39065 11.38065 0.009095 0.015738 -0.002879
10.93596 2.76324 2.60891 0.004365 0.013307 0.016079
11.94740 11.27169 5.02076 0.012131 -0.006926 -0.043286
1.50216 1.26066 4.57471 0.019369 0.016723 0.010667
10.35018 13.28778 10.27771 -0.003656 -0.019339 -0.018604
2.25402 3.69232 11.01763 0.008146 0.002765 -0.031426
1.23326 0.98571 10.83811 0.008398 0.045862 0.005631
4.71017 4.41532 5.10691 0.018667 0.004645 -0.011644
8.18144 7.43034 4.85524 0.007238 0.011704 0.000455
2.02804 8.07661 9.13305 -0.002852 -0.008318 -0.000315
5.93974 10.57524 9.36250 -0.033847 0.001423 0.005885
6.20111 1.43311 3.14359 0.002695 0.021746 0.016724
10.52364 5.64335 8.99279 -0.027027 0.021541 -0.003233
13.05733 4.89192 5.20013 -0.009997 -0.004300 0.012778
8.77835 10.86595 6.90773 -0.004770 0.015279 -0.001821
10.24248 9.67878 2.69101 0.025105 -0.030369 0.009776
1.34986 9.88379 11.89328 0.014439 -0.030234 0.025006
1.04206 5.26666 0.45302 -0.010486 0.028805 -0.024800
5.22859 10.35595 2.38573 -0.012274 -0.015698 -0.002250
5.38475 11.61351 4.51557 0.004097 0.011991 0.029812
2.21702 9.19490 6.16670 0.009863 0.016032 0.008520
2.07304 7.92602 4.03887 -0.008273 -0.013167 -0.029367
6.49709 11.54916 6.67196 0.010450 -0.035108 -0.014668
7.51921 0.06892 7.70607 0.015837 0.005228 0.009331
3.60846 1.70522 8.49252 -0.009297 0.039261 0.025210
2.58063 13.13047 7.46208 -0.018124 -0.002081 0.000692
5.36998 6.16869 9.67386 0.012627 -0.002761 0.002343
8.93749 3.27031 11.84930 -0.008991 0.007394 0.000802
10.28892 7.69270 0.75767 -0.003374 0.050674 -0.042466
12.03261 9.42934 0.82435 -0.003839 0.024605 -0.024848
10.14428 11.45716 11.01367 0.012835 -0.042527 0.032532
8.40451 9.71316 10.91393 0.006021 -0.027563 0.013572
1.24687 11.84629 0.07285 0.013456 -0.009200 -0.021971
1.81028 12.53016 2.39141 0.017669 0.001254 0.009714
11.07630 13.05953 3.21720 -0.010677 0.009925 0.028156
10.51543 12.27536 0.94664 -0.007279 -0.000496 -0.010129
1.47580 1.81694 7.60413 0.011438 0.010510 0.020129
10.92425 12.20325 7.67658 -0.000319 -0.008711 -0.020421
9.80815 1.08513 11.93580 -0.016306 -0.014543 -0.026794
9.16324 1.88997 0.70725 -0.019360 -0.003472 0.002466
13.28630 2.67818 1.63709 0.017814 0.012098 0.035540
0.48661 1.82480 12.88119 0.020719 -0.004130 -0.008792
8.97157 4.06454 1.17307 0.017291 -0.010954 0.005319
7.05655 5.23989 2.21602 0.013808 -0.012407 0.024688
8.49832 4.12443 6.11631 -0.023972 0.014221 -0.001000
10.39756 2.88958 5.06427 -0.014596 0.013917 -0.026675
7.26615 9.08503 7.19788 0.006990 0.022930 0.012785
3.14806 6.13559 7.15191 -0.014633 -0.020094 -0.010607
1.12398 10.11932 9.26237 -0.012785 -0.035905 -0.018043
13.43108 12.11072 9.90657 -0.022848 0.000780 -0.010157
3.59193 0.29976 11.53962 0.015068 0.042979 0.019567
4.76065 11.65395 11.00394 0.008306 0.002603 0.007521
13.22924 3.33908 11.20849 0.004467 0.030270 0.008088
11.51049 3.40346 9.41313 0.019720 0.008414 -0.008481
1.17872 4.99280 6.91132 -0.011839 -0.024902 0.037556
2.91250 4.38327 8.56860 -0.015933 -0.010627 0.006490
11.82812 7.27882 3.70026 0.008974 -0.025908 -0.002378
9.73686 8.40527 8.19598 -0.013385 0.025738 0.005632
7.80161 10.63797 2.42032 -0.015534 -0.036688 -0.034135
6.37137 12.53442 1.69653 0.008069 -0.029107 -0.014038
7.85479 1.41954 5.00156 0.010666 0.042871 0.032816
9.29481 12.98703 5.69874 -0.001110 0.027085 0.020690
4.00456 2.69634 3.03128 -0.012588 0.013543 0.013981
2.83207 3.44675 0.95172 0.000646 0.009501 0.025828
5.88220 1.51091 12.04578 0.015981 -0.010320 -0.011239
7.07150 0.86228 0.62090 0.000790 -0.002488 -0.020531
11.27650 6.60672 10.32527 -0.008166 -0.015318 0.002564
3.76085 2.84602 12.19196 0.009986 -0.015430 0.013844
-----------------------------------------------------------------------------------
total drift: -0.037462 -0.061700 0.036239
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4961099737 eV
energy without entropy= -1428.5459457778 energy(sigma->0) = -1428.51272191
d Force = 0.6542353E-01[ 0.207E-04, 0.131E+00] d Energy = 0.6530394E-01 0.120E-03
d Force = 0.5578209E+01[ 0.526E+01, 0.590E+01] d Ewald = 0.5577951E+01 0.257E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.2479499E-02 (-0.1293519E+00)
number of electron 692.0000056 magnetization
augmentation part 29.5151664 magnetization
free energy = -0.142849859543E+04 energy without entropy= -0.142854809382E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.2602650E-02 (-0.3484569E-02)
number of electron 692.0000056 magnetization
augmentation part 29.5147496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7944
0.7944
free energy = -0.142850119808E+04 energy without entropy= -0.142855126777E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.3849766E-03 (-0.1341158E-03)
number of electron 692.0000056 magnetization
augmentation part 29.5156139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2383
0.9315 1.5451
free energy = -0.142850081310E+04 energy without entropy= -0.142855053137E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) : 0.4955225E-04 (-0.1182725E-03)
number of electron 692.0000056 magnetization
augmentation part 29.5157617 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2422
2.0602 0.8332 0.8332
free energy = -0.142850076355E+04 energy without entropy= -0.142855062688E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.5463327E-05 (-0.1989473E-04)
number of electron 692.0000056 magnetization
augmentation part 29.5153484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2155
2.3570 0.9154 0.9154 0.6741
free energy = -0.142850075808E+04 energy without entropy= -0.142855043684E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 908
total energy-change (2. order) : 0.9739160E-06 (-0.4031089E-05)
number of electron 692.0000056 magnetization
augmentation part 29.5153484 magnetization
free energy = -0.142850075711E+04 energy without entropy= -0.142855048805E+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 -55.2127 3 -55.2341 4 -57.1495 5 -55.0785
6 -55.2791 7 -55.2948 8 -55.1809 9 -57.2148 10 -57.2395
11 -55.3271 12 -54.4098 13 -54.2918 14 -55.8404 15 -54.3470
16 -54.4633 17 -55.6528 18 -54.2338 19 -54.3354 20 -55.3779
21 -54.3896 22 -54.2257 23 -57.4039 24 -55.5142 25 -55.5100
26 -57.4436 27 -55.4158 28 -55.5216 29 -55.4873 30 -55.3376
31 -57.3850 32 -57.4287 33 -55.3075 34 -54.1082 35 -54.0621
36 -55.4193 37 -53.8699 38 -54.1316 39 -55.5657 40 -54.1339
41 -54.3002 42 -55.2468 43 -54.2590 44 -54.1207 45 -57.2905
46 -55.3164 47 -55.3993 48 -57.2882 49 -55.2664 50 -55.4684
51 -55.2393 52 -55.1855 53 -56.9294 54 -57.4802 55 -55.3606
56 -54.1945 57 -54.2825 58 -55.6880 59 -54.1654 60 -54.2610
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101 -54.4207 102 -55.8510 103 -54.3013 104 -54.5101 105 -55.4501
106 -53.7772 107 -53.8390 108 -53.6427 109 -53.9684 110 -54.0356
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116 -70.5574 117 -70.5754 118 -70.6795 119 -71.1658 120 -70.7793
121 -77.2418 122 -75.8183 123 -75.7860 124 -75.9106 125 -75.9776
126 -76.8479 127 -76.0761 128 -76.1637 129 -76.1277 130 -76.1310
131 -77.2964 132 -76.0724 133 -75.9207 134 -75.5126 135 -75.7433
136 -77.1798 137 -75.8390 138 -76.0015 139 -75.9937 140 -75.8837
141 -77.1158 142 -76.6739 143 -76.4367 144 -76.0572 145 -75.9716
146 -37.9401 147 -38.0884 148 -37.6021 149 -37.6123 150 -37.7341
151 -37.7399 152 -37.4651 153 -37.4907 154 -37.7303 155 -37.6318
156 -38.4014 157 -38.2067 158 -37.2717 159 -37.3979 160 -36.9452
161 -37.2660 162 -37.3262 163 -37.4127 164 -37.5706 165 -37.4314
166 -38.2770 167 -38.1093 168 -37.2336 169 -37.7100 170 -37.3984
171 -37.4253 172 -37.6078 173 -37.7138 174 -38.0181 175 -37.8542
176 -38.1683 177 -38.2558 178 -37.2528 179 -37.6618 180 -37.3516
181 -37.1877 182 -37.8420 183 -38.0950 184 -38.1776 185 -37.7277
186 -38.3045 187 -38.3385 188 -37.6829 189 -37.7283 190 -37.5782
191 -37.8019 192 -36.8650 193 -37.0265 194 -37.3214 195 -37.5615
196 -39.8410 197 -36.8054
E-fermi : -0.3782 XC(G=0): -7.3698 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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4 -22.6300 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 0.005 0.009 0.015
-0.001 -0.001 -4.303 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 0.005 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
9.132 -4.361 -0.443 -0.028 -0.311 -0.104 -0.003 -0.069
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-0.443 0.280 1.884 -0.202 0.247 0.204 -0.039 0.035
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-0.311 0.239 0.247 0.208 1.532 0.035 0.027 0.131
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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 -3799.23680 78.91394 -2992.39115 -181.25064 2242.33917 1108.99304
Hartree 6005.72090 9651.31665 6509.43093 -310.92335 1150.96951 203.71471
E(xc) -2772.85748 -2774.76925 -2772.54769 1.01536 5.67772 4.85572
Local -10840.76201-18457.07415-12209.99824 519.60780 -3324.50079 -1233.98552
n-local -1260.28645 -1259.23350 -1258.37446 -8.30427 -0.51529 -5.09224
augment 137.03258 139.30278 140.76901 -0.36700 2.34781 0.27285
Kinetic 11611.18106 11706.93612 11665.95761 -17.03992 -74.22852 -74.76172
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.9091181 -14.3083208 -16.8549028 2.7379897 2.0896251 3.9968434
in kB -12.3939656 -9.3783769 -11.0475319 1.7946131 1.3696430 2.6197277
external PRESSURE = -10.9399581 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 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 -0.033676850 0.000000000 0.074235440 0.000185589
0.000000000 -0.033676850 13.470739210 0.000000000 0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.478E+02 -.127E+02 -.763E+02 0.514E+02 0.137E+02 0.786E+02 -.357E+01 -.116E+01 -.225E+01 0.122E-02 0.425E-02 0.186E-03
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-----------------------------------------------------------------------------------------------
0.877E+01 0.420E+01 0.604E+02 0.124E-12 0.416E-12 -.124E-12 -.881E+01 -.427E+01 -.604E+02 -.792E-03 -.734E-03 -.949E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60018 5.96432 11.85042 -0.022271 -0.096075 0.038205
0.29630 6.65874 12.44742 -0.015020 -0.016833 -0.006948
0.38504 7.93241 11.86847 0.015703 0.017248 0.006499
12.77550 8.04938 10.83914 -0.031027 0.117435 -0.097333
1.30936 8.87474 12.30432 -0.017526 -0.028228 -0.013818
2.11961 8.45416 13.35207 0.026914 0.031516 -0.001808
2.04481 7.20471 0.44138 -0.018692 -0.023217 -0.027262
1.13545 6.25421 -0.00493 0.025650 -0.000000 0.021878
2.89743 7.17077 1.65547 0.010537 -0.120823 0.074260
3.01598 9.31425 0.72253 0.009418 0.063492 -0.045050
3.65972 9.05802 3.08629 0.016929 0.014281 0.020493
4.59301 10.08234 3.22592 -0.011421 0.016213 0.050804
4.67711 10.79299 4.42477 0.010552 -0.017420 -0.054895
3.82373 10.45465 5.47188 -0.017500 -0.000483 0.050973
2.89528 9.41490 5.34096 0.005668 -0.014146 -0.040254
2.81361 8.71651 4.15049 -0.020520 -0.000613 0.033536
4.46563 12.25139 6.98632 0.007806 0.034594 0.025925
5.85342 12.35244 7.01549 0.031306 0.018868 0.012798
6.43626 0.01178 7.61969 -0.024606 -0.022340 -0.012700
5.62477 1.01872 8.14339 0.003285 -0.039369 -0.026160
4.23275 0.92523 8.06933 -0.044957 -0.005333 -0.007256
3.65743 13.27376 7.46860 0.007005 0.026178 0.016663
7.17976 2.03845 9.83533 0.050251 -0.082147 0.029778
7.29831 3.40586 10.40541 0.017181 0.001827 0.017570
6.33916 4.21995 9.79564 -0.013314 0.007718 -0.009108
5.65425 3.42507 8.75736 -0.065925 0.046555 -0.059430
6.13214 5.54963 10.14569 0.031288 -0.008732 0.023515
7.00726 6.02940 11.11108 -0.012608 0.028088 0.004329
7.98668 5.22381 11.69632 0.011892 -0.008499 0.014804
8.15878 3.87953 11.38854 -0.021474 0.022080 -0.002566
8.84000 6.07662 12.54782 0.057720 -0.006525 0.051121
7.20075 7.42122 11.59365 -0.048195 0.075356 -0.020704
9.26224 8.53410 12.53272 -0.000817 -0.019477 0.023809
10.26667 8.50570 0.03391 0.010572 0.042001 -0.020953
11.25714 9.47817 0.05974 0.009815 -0.051209 0.043577
11.22542 10.49717 12.62090 0.020347 0.048641 -0.040690
10.18901 10.60495 11.69481 -0.019702 -0.035739 0.000331
9.20808 9.61996 11.64493 -0.000827 0.046806 -0.040204
12.58158 11.97254 0.39376 -0.021771 -0.011314 -0.026824
0.45020 12.10332 0.76828 0.015967 0.011267 0.020378
0.76879 12.49783 2.07358 -0.016273 -0.010652 -0.027828
13.20737 12.79335 2.96534 0.029007 -0.012622 -0.035293
11.87401 12.77015 2.53660 -0.033554 -0.008891 -0.040114
11.55478 12.34525 1.26347 0.017129 0.010915 0.002383
12.55716 12.30460 5.25645 -0.015093 -0.008983 0.042165
12.61111 13.01717 6.53719 -0.010536 -0.027645 -0.056191
0.19324 0.46752 6.50428 -0.012903 0.000389 0.037945
0.67411 0.52223 5.08063 0.058709 0.053396 -0.042727
0.61314 1.15499 7.63949 0.011396 -0.012638 -0.039294
13.31692 0.94400 8.78779 -0.012591 -0.020398 0.019794
12.15281 0.18027 8.76393 0.006457 -0.020825 -0.043367
11.78701 12.87008 7.64041 0.017579 0.041940 0.043073
11.45872 0.28225 10.05832 -0.016465 -0.008363 -0.005176
0.04799 1.46793 10.20047 -0.008415 0.034689 -0.023714
11.92474 1.44374 12.21372 -0.001936 0.007493 -0.000873
10.57473 1.45509 12.61110 -0.020731 0.003324 0.015465
10.20984 1.92984 0.41089 0.027713 -0.008434 -0.022639
11.18374 2.39229 1.29745 -0.026340 -0.004796 -0.001014
12.52776 2.36174 0.92303 0.043254 -0.008424 -0.026475
12.90047 1.86142 13.13634 0.005276 0.019867 0.043287
9.78803 3.37741 3.05445 0.009798 -0.002251 0.024273
8.84213 4.02303 2.25131 -0.027400 0.021350 -0.014886
7.77355 4.70303 2.84207 0.046971 -0.039066 -0.024302
7.64450 4.74001 4.22764 -0.047571 0.022688 -0.001401
8.58625 4.08031 5.02820 0.044319 -0.040342 0.029660
9.64807 3.39611 4.45010 -0.021667 0.015308 0.000845
5.40980 5.36264 5.39160 0.050247 0.046901 0.002818
5.13551 6.50257 6.33687 -0.001693 -0.017563 -0.016650
6.24416 7.35741 6.32575 -0.005887 0.004691 -0.002274
7.18629 6.87066 5.29718 0.019640 0.000223 -0.016251
6.39232 8.43622 7.19284 -0.003744 -0.031847 -0.031360
5.32290 8.63929 8.05131 -0.004736 0.029699 0.030104
4.16927 7.85445 8.01258 -0.012268 -0.017083 -0.007823
4.04279 6.75117 7.16611 -0.002441 0.036035 0.025873
3.16693 8.47745 8.92187 0.013620 -0.010241 -0.011015
5.12603 9.73822 9.02464 -0.083155 -0.084123 -0.019981
3.06179 10.76449 9.98997 -0.009488 0.046546 0.034663
1.69863 10.91811 9.71752 -0.032125 0.008272 -0.000278
1.02867 12.08747 10.06638 0.009740 0.031060 0.006631
1.73306 13.16861 10.60445 -0.010660 -0.015061 -0.005955
3.06261 12.97118 10.99281 0.011302 0.027615 0.012573
3.72094 11.77402 10.71260 -0.030470 0.004623 -0.004056
1.49254 3.62191 10.04586 -0.024077 -0.006137 -0.000352
0.09205 3.04339 10.19744 0.002687 0.022385 0.058981
12.56775 3.57138 9.20798 -0.002640 -0.012986 0.012595
12.96540 4.28714 8.13013 0.011583 0.033715 -0.045393
0.90517 4.51222 7.85342 -0.066619 -0.018625 0.025567
1.85917 4.16700 8.74720 0.030954 -0.003760 0.012382
11.07645 5.85361 7.91344 0.013845 -0.010707 -0.000006
10.87000 6.98008 6.99686 -0.016130 0.059049 -0.041160
11.51652 6.69612 5.78466 0.011704 -0.022931 0.025257
12.30600 5.45206 5.97445 -0.061589 0.036501 0.073999
11.39372 7.52268 4.66990 -0.003149 0.023567 -0.054883
10.63427 8.67000 4.87950 0.001241 -0.018805 0.023692
10.11031 9.00136 6.13113 -0.021537 0.034040 -0.014122
10.18686 8.16525 7.23294 0.005154 -0.056263 0.054349
9.33285 10.25051 6.00522 0.038137 -0.042988 -0.057976
10.10200 9.65518 3.89875 -0.007945 -0.010434 0.056164
8.61633 11.68369 4.11741 -0.014751 0.031122 0.014026
7.82146 11.57432 2.97121 0.025115 -0.056054 0.014133
7.02784 12.64448 2.55794 -0.018859 0.068749 0.017427
7.02972 0.36256 3.33747 0.032331 -0.055133 0.005915
7.86998 0.48539 4.45016 -0.018243 0.053497 0.009252
8.66331 12.89630 4.81844 0.001884 -0.048210 -0.012229
5.58260 1.72410 1.93978 -0.013176 0.009974 -0.014496
4.39325 2.45215 2.04297 0.017421 -0.013682 0.043836
3.75273 2.86613 0.87805 -0.001680 0.001655 -0.026426
4.27962 2.51665 13.09237 -0.011580 0.005571 0.029432
5.46409 1.78499 13.01318 0.000318 -0.003946 -0.035646
6.13475 1.41254 0.69492 0.013939 -0.015873 0.056551
12.06083 6.85558 10.93467 -0.011202 0.025354 -0.016513
3.39826 8.48633 1.81304 0.014887 -0.000821 -0.013550
6.18579 2.12651 8.82672 0.028363 0.012364 0.020036
8.40328 7.41459 12.34394 -0.013582 -0.034675 0.003378
13.38731 13.00211 4.36201 0.043278 0.034252 0.015265
12.28393 1.02769 10.89979 -0.037111 -0.011292 -0.002238
6.71974 5.61708 4.88151 -0.009662 0.017065 0.005652
3.76719 9.64387 9.45866 0.030180 -0.016283 -0.001050
12.04743 5.01954 7.32231 0.012134 0.001467 0.002278
9.31018 10.56504 4.64164 -0.018753 0.006036 -0.007504
3.78474 11.07899 6.69326 -0.013479 -0.053828 -0.014518
12.17480 4.84264 12.09927 -0.005801 0.023054 -0.012828
12.53183 8.95728 10.05341 0.034101 -0.118427 0.094377
3.09798 6.23836 2.42179 -0.025638 0.091668 -0.080693
3.32367 10.48797 0.58128 -0.001213 -0.044063 0.029683
12.25479 11.44081 12.60951 0.034032 0.016958 0.028505
7.76304 1.02306 10.17811 -0.055004 0.063885 -0.029245
4.79830 3.80359 7.96737 0.048764 -0.026761 0.035897
9.75893 5.71223 13.26534 -0.048599 0.043017 -0.028849
6.48652 8.39089 11.38066 0.045332 -0.038862 0.009605
10.93623 2.76393 2.60971 0.017899 -0.001226 -0.003545
11.94769 11.27067 5.01824 -0.002634 -0.016927 -0.034703
1.50210 1.26062 4.57596 -0.068061 -0.068236 0.050699
10.35021 13.28683 10.27669 0.041899 0.006947 -0.018989
2.25472 3.69248 11.01637 0.020271 0.001279 -0.011284
1.23335 0.98849 10.83834 0.023950 -0.004555 0.005587
4.71044 4.41447 5.10591 -0.045111 -0.078772 -0.031440
8.18108 7.43053 4.85561 -0.041743 -0.022645 0.010710
2.02810 8.07623 9.13299 -0.001657 -0.004930 0.003743
5.93890 10.57631 9.36324 0.047055 0.082870 0.037330
6.20128 1.43418 3.14442 -0.000495 0.004037 -0.022243
10.52260 5.64466 8.99185 -0.014192 0.018242 -0.016319
13.05789 4.89083 5.19967 0.064817 -0.053092 -0.065691
8.77722 10.86778 6.90904 -0.038371 0.044746 0.053965
10.24387 9.67713 2.69140 0.019070 -0.019746 -0.012562
1.35059 9.88184 11.89470 0.016529 -0.005289 0.015433
1.04157 5.26846 0.45163 -0.017392 -0.000657 -0.015457
5.22775 10.35504 2.38588 -0.000214 -0.004433 -0.005554
5.38494 11.61407 4.51709 0.003718 0.010262 0.024075
2.21771 9.19578 6.16693 0.010593 0.009827 -0.002229
2.07260 7.92533 4.03737 0.008662 0.004924 -0.021992
6.49769 11.54727 6.67115 -0.002624 -0.019979 -0.007052
7.51983 0.06919 7.70655 0.001404 0.001860 0.006424
3.60784 1.70740 8.49391 0.014101 0.006947 0.006671
2.57985 13.13038 7.46212 0.007291 0.000593 0.000981
5.37100 6.16828 9.67420 -0.006924 0.011168 -0.009980
8.93668 3.27096 11.84914 0.003353 -0.000620 0.008490
10.28872 7.69572 0.75510 0.000131 0.012787 -0.006091
12.03248 9.43059 0.82314 0.006252 0.022663 -0.014763
10.14498 11.45461 11.01563 0.010678 -0.010905 0.005009
8.40476 9.71174 10.91457 -0.000076 -0.022543 0.005842
1.24763 11.84579 0.07167 0.003522 -0.002883 -0.005553
1.81106 12.53022 2.39186 0.001945 0.001180 0.009422
11.07573 13.06005 3.21866 -0.000552 0.004528 0.016812
10.51518 12.27534 0.94615 0.011172 0.002603 -0.001077
1.47631 1.81742 7.60514 0.011100 0.008563 0.025462
10.92438 12.20294 7.67557 -0.004249 -0.014159 -0.027394
9.80719 1.08432 11.93432 0.007473 -0.002234 -0.005982
9.16237 1.88979 0.70733 -0.002558 -0.001867 0.000662
13.28732 2.67885 1.63902 -0.001801 0.002833 0.013558
0.48762 1.82459 12.88075 -0.001700 -0.001962 -0.002894
8.97246 4.06398 1.17335 0.015516 -0.005646 -0.002078
7.05750 5.23908 2.21750 -0.003946 0.001053 0.005712
8.49708 4.12516 6.11635 -0.020736 0.013116 -0.011597
10.39662 2.89043 5.06272 -0.007363 0.009114 -0.013823
7.26636 9.08608 7.19852 0.003065 0.021872 0.014980
3.14741 6.13467 7.15139 -0.007666 -0.021361 -0.014846
1.12317 10.11726 9.26133 -0.001173 -0.013950 -0.004354
13.43000 12.11077 9.90605 -0.002404 -0.001445 -0.006679
3.59290 0.30223 11.54079 -0.006912 0.013007 0.000447
4.76093 11.65409 11.00430 -0.012183 0.007509 0.004399
13.22941 3.34077 11.20922 0.018818 0.014595 -0.054671
11.51138 3.40388 9.41273 -0.009457 0.002311 -0.004763
1.17801 4.99134 6.91361 0.008756 0.005751 -0.021362
2.91176 4.38273 8.56893 0.007260 -0.002760 -0.002520
11.82874 7.27739 3.69971 0.000874 -0.023395 0.028173
9.73602 8.40664 8.19665 -0.001738 0.023558 -0.027848
7.80078 10.63565 2.41831 -0.009989 -0.004659 -0.007151
6.37174 12.53292 1.69577 0.014681 -0.024678 -0.003988
7.85533 1.42230 5.00358 0.007714 -0.002236 0.001620
9.29479 12.98842 5.69986 -0.009115 0.021112 0.006710
4.00380 2.69712 3.03229 -0.000487 0.005608 -0.001711
2.83204 3.44730 0.95306 0.011680 0.002454 0.018697
5.88313 1.51030 12.04495 0.006600 -0.004405 0.001103
7.07159 0.86212 0.61986 0.001516 -0.003557 -0.017272
11.27579 6.60585 10.32513 -0.008983 -0.014612 -0.002775
3.76147 2.84514 12.19287 0.006124 -0.011361 0.011058
-----------------------------------------------------------------------------------
total drift: -0.040093 -0.070411 0.045613
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5007571102 eV
energy without entropy= -1428.5504880495 energy(sigma->0) = -1428.51733409
d Force = 0.4599194E-02[-0.248E-02, 0.117E-01] d Energy = 0.4647136E-02-0.479E-04
d Force = 0.6525453E+00[ 0.615E+00, 0.690E+00] d Ewald = 0.6525463E+00-0.101E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004647 1 .order -0.004599 -0.011683 0.002485
(g-gl).g = 0.139E-01 g.g = 0.139E-01 gl.gl = 0.461E-01
g(Force) = 0.139E-01 g(Stress)= 0.000E+00 ortho =-0.264E-04
gamma = 0.30133
trial = 0.84343
opt step = 0.69796 (harmonic = 0.69552) maximal distance =0.00278968
next E = -1428.500971 (d E = -0.00486)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.1426688E-03 (-0.3826814E-02)
number of electron 692.0000055 magnetization
augmentation part 29.5160911 magnetization
free energy = -0.142850090075E+04 energy without entropy= -0.142855069980E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.7167139E-04 (-0.9886411E-04)
number of electron 692.0000055 magnetization
augmentation part 29.5161368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7753
0.7753
free energy = -0.142850097242E+04 energy without entropy= -0.142855068894E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 884
total energy-change (2. order) : 0.1165250E-04 (-0.3818942E-05)
number of electron 692.0000055 magnetization
augmentation part 29.5159867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2264
0.9517 1.5012
free energy = -0.142850096077E+04 energy without entropy= -0.142855073739E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) : 0.1447785E-05 (-0.3584739E-05)
number of electron 692.0000055 magnetization
augmentation part 29.5159867 magnetization
free energy = -0.142850095932E+04 energy without entropy= -0.142855072227E+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 -55.2138 3 -55.2347 4 -57.1502 5 -55.0789
6 -55.2800 7 -55.2955 8 -55.1816 9 -57.2154 10 -57.2401
11 -55.3251 12 -54.4084 13 -54.2904 14 -55.8392 15 -54.3456
16 -54.4618 17 -55.6516 18 -54.2324 19 -54.3339 20 -55.3764
21 -54.3880 22 -54.2243 23 -57.4042 24 -55.5143 25 -55.5102
26 -57.4443 27 -55.4159 28 -55.5215 29 -55.4874 30 -55.3375
31 -57.3854 32 -57.4292 33 -55.3098 34 -54.1110 35 -54.0651
36 -55.4226 37 -53.8728 38 -54.1343 39 -55.5648 40 -54.1324
41 -54.2988 42 -55.2459 43 -54.2578 44 -54.1191 45 -57.2911
46 -55.3161 47 -55.3989 48 -57.2875 49 -55.2661 50 -55.4687
51 -55.2387 52 -55.1854 53 -56.9288 54 -57.4813 55 -55.3598
56 -54.1930 57 -54.2810 58 -55.6872 59 -54.1640 60 -54.2597
61 -55.9681 62 -54.3728 63 -54.5468 64 -55.3880 65 -54.6545
66 -54.4986 67 -57.1993 68 -55.3717 69 -55.3743 70 -57.2643
71 -55.2159 72 -55.3187 73 -55.3636 74 -55.2955 75 -57.3045
76 -57.1623 77 -55.2877 78 -54.1506 79 -54.2088 80 -55.7348
81 -54.1178 82 -54.1690 83 -56.4405 84 -55.0183 85 -55.0179
86 -56.0333 87 -55.1698 88 -54.6094 89 -57.8569 90 -55.5874
91 -55.5936 92 -57.7069 93 -55.3997 94 -55.4285 95 -55.4097
96 -55.3880 97 -57.3377 98 -57.2821 99 -55.4352 100 -54.5304
101 -54.4187 102 -55.8487 103 -54.2992 104 -54.5082 105 -55.4487
106 -53.7759 107 -53.8379 108 -53.6417 109 -53.9676 110 -54.0344
111 -70.2599 112 -70.6036 113 -70.8989 114 -70.8588 115 -70.6819
116 -70.5572 117 -70.5761 118 -70.6799 119 -71.1673 120 -70.7801
121 -77.2406 122 -75.8208 123 -75.7885 124 -75.9128 125 -75.9792
126 -76.8498 127 -76.0777 128 -76.1657 129 -76.1293 130 -76.1329
131 -77.2967 132 -76.0734 133 -75.9211 134 -75.5126 135 -75.7441
136 -77.1790 137 -75.8382 138 -76.0021 139 -75.9940 140 -75.8812
141 -77.1141 142 -76.6742 143 -76.4349 144 -76.0556 145 -75.9699
146 -37.9392 147 -38.0876 148 -37.6019 149 -37.6122 150 -37.7346
151 -37.7411 152 -37.4652 153 -37.4913 154 -37.7316 155 -37.6330
156 -38.4006 157 -38.2065 158 -37.2708 159 -37.3979 160 -36.9448
161 -37.2658 162 -37.3271 163 -37.4133 164 -37.5709 165 -37.4327
166 -38.2770 167 -38.1088 168 -37.2348 169 -37.7104 170 -37.3992
171 -37.4261 172 -37.6078 173 -37.7127 174 -38.0181 175 -37.8543
176 -38.1679 177 -38.2559 178 -37.2536 179 -37.6630 180 -37.3524
181 -37.1882 182 -37.8454 183 -38.0943 184 -38.1750 185 -37.7272
186 -38.3057 187 -38.3399 188 -37.6836 189 -37.7286 190 -37.5794
191 -37.8023 192 -36.8648 193 -37.0263 194 -37.3210 195 -37.5609
196 -39.8380 197 -36.8050
E-fermi : -0.3780 XC(G=0): -7.3697 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9680 2.00000
2 -22.6632 2.00000
3 -22.6603 2.00000
4 -22.6299 2.00000
5 -22.6031 2.00000
6 -22.5511 2.00000
7 -22.5294 2.00000
8 -22.5196 2.00000
9 -22.4558 2.00000
10 -22.4260 2.00000
11 -22.3826 2.00000
12 -22.3693 2.00000
13 -22.3421 2.00000
14 -22.2794 2.00000
15 -22.1960 2.00000
16 -22.0692 2.00000
17 -22.0572 2.00000
18 -21.9687 2.00000
19 -21.9022 2.00000
20 -21.8747 2.00000
21 -21.8552 2.00000
22 -21.8479 2.00000
23 -21.7762 2.00000
24 -21.7026 2.00000
25 -21.4783 2.00000
26 -20.2438 2.00000
27 -19.9506 2.00000
28 -19.8782 2.00000
29 -19.8507 2.00000
30 -19.7660 2.00000
31 -19.7292 2.00000
32 -19.7236 2.00000
33 -19.6906 2.00000
34 -19.6493 2.00000
35 -19.3691 2.00000
36 -18.1348 2.00000
37 -18.0968 2.00000
38 -17.9638 2.00000
39 -17.9271 2.00000
40 -17.7356 2.00000
41 -17.2570 2.00000
42 -17.1187 2.00000
43 -17.1016 2.00000
44 -16.9556 2.00000
45 -16.8881 2.00000
46 -16.8326 2.00000
47 -16.7490 2.00000
48 -16.6739 2.00000
49 -16.5771 2.00000
50 -16.3817 2.00000
51 -15.9992 2.00000
52 -15.9413 2.00000
53 -15.8476 2.00000
54 -15.7386 2.00000
55 -15.6051 2.00000
56 -15.3471 2.00000
57 -15.2481 2.00000
58 -15.2430 2.00000
59 -15.0656 2.00000
60 -14.9913 2.00000
61 -14.9729 2.00000
62 -14.7641 2.00000
63 -14.7279 2.00000
64 -14.7064 2.00000
65 -14.4090 2.00000
66 -14.3112 2.00000
67 -14.2783 2.00000
68 -14.2025 2.00000
69 -14.1787 2.00000
70 -14.1573 2.00000
71 -14.0664 2.00000
72 -14.0182 2.00000
73 -13.9753 2.00000
74 -13.9507 2.00000
75 -13.9106 2.00000
76 -13.8522 2.00000
77 -13.6906 2.00000
78 -13.6217 2.00000
79 -13.4715 2.00000
80 -13.3641 2.00000
81 -13.0251 2.00000
82 -12.9027 2.00000
83 -12.8562 2.00000
84 -12.7820 2.00000
85 -12.6433 2.00000
86 -12.5552 2.00000
87 -12.5429 2.00000
88 -12.4851 2.00000
89 -12.4272 2.00000
90 -12.2674 2.00000
91 -12.1483 2.00000
92 -11.9771 2.00000
93 -11.9617 2.00000
94 -11.7339 2.00000
95 -11.6947 2.00000
96 -11.6039 2.00000
97 -11.4386 2.00000
98 -11.4291 2.00000
99 -11.2999 2.00000
100 -11.1979 2.00000
101 -11.1566 2.00000
102 -11.0518 2.00000
103 -11.0224 2.00000
104 -10.9773 2.00000
105 -10.9572 2.00000
106 -10.8812 2.00000
107 -10.8184 2.00000
108 -10.6685 2.00000
109 -10.6339 2.00000
110 -10.5493 2.00000
111 -10.5237 2.00000
112 -10.5134 2.00000
113 -10.4021 2.00000
114 -10.3608 2.00000
115 -10.3157 2.00000
116 -10.2500 2.00000
117 -10.2442 2.00000
118 -10.1834 2.00000
119 -10.1650 2.00000
120 -10.0849 2.00000
121 -10.0316 2.00000
122 -9.9884 2.00000
123 -9.9013 2.00000
124 -9.7805 2.00000
125 -9.6930 2.00000
126 -9.5488 2.00000
127 -9.4478 2.00000
128 -9.3985 2.00000
129 -9.3053 2.00000
130 -9.1998 2.00000
131 -9.1561 2.00000
132 -9.0962 2.00000
133 -9.0756 2.00000
134 -9.0231 2.00000
135 -8.9315 2.00000
136 -8.8385 2.00000
137 -8.7991 2.00000
138 -8.7810 2.00000
139 -8.7692 2.00000
140 -8.6852 2.00000
141 -8.6751 2.00000
142 -8.4489 2.00000
143 -8.3819 2.00000
144 -8.3279 2.00000
145 -8.2646 2.00000
146 -8.1194 2.00000
147 -8.0832 2.00000
148 -8.0666 2.00000
149 -7.9926 2.00000
150 -7.8890 2.00000
151 -7.8439 2.00000
152 -7.8279 2.00000
153 -7.7788 2.00000
154 -7.7714 2.00000
155 -7.6955 2.00000
156 -7.6529 2.00000
157 -7.6103 2.00000
158 -7.5538 2.00000
159 -7.5095 2.00000
160 -7.4065 2.00000
161 -7.3690 2.00000
162 -7.3260 2.00000
163 -7.2766 2.00000
164 -7.1935 2.00000
165 -7.1737 2.00000
166 -7.1364 2.00000
167 -7.1236 2.00000
168 -7.1038 2.00000
169 -7.0945 2.00000
170 -7.0725 2.00000
171 -7.0330 2.00000
172 -7.0146 2.00000
173 -6.9965 2.00000
174 -6.9881 2.00000
175 -6.9463 2.00000
176 -6.9149 2.00000
177 -6.8917 2.00000
178 -6.8682 2.00000
179 -6.8363 2.00000
180 -6.8044 2.00000
181 -6.7902 2.00000
182 -6.7742 2.00000
183 -6.7284 2.00000
184 -6.7189 2.00000
185 -6.6652 2.00000
186 -6.6611 2.00000
187 -6.6379 2.00000
188 -6.6146 2.00000
189 -6.5672 2.00000
190 -6.5478 2.00000
191 -6.4976 2.00000
192 -6.4547 2.00000
193 -6.4358 2.00000
194 -6.4165 2.00000
195 -6.3766 2.00000
196 -6.3551 2.00000
197 -6.3536 2.00000
198 -6.3345 2.00000
199 -6.3139 2.00000
200 -6.2715 2.00000
201 -6.2474 2.00000
202 -6.2060 2.00000
203 -6.1744 2.00000
204 -6.1608 2.00000
205 -6.1251 2.00000
206 -6.1035 2.00000
207 -6.0851 2.00000
208 -6.0725 2.00000
209 -6.0300 2.00000
210 -6.0114 2.00000
211 -5.9831 2.00000
212 -5.9725 2.00000
213 -5.9277 2.00000
214 -5.9233 2.00000
215 -5.8946 2.00000
216 -5.8831 2.00000
217 -5.8669 2.00000
218 -5.8441 2.00000
219 -5.8307 2.00000
220 -5.8047 2.00000
221 -5.7737 2.00000
222 -5.7450 2.00000
223 -5.7346 2.00000
224 -5.6877 2.00000
225 -5.6682 2.00000
226 -5.6598 2.00000
227 -5.6132 2.00000
228 -5.5923 2.00000
229 -5.5510 2.00000
230 -5.5268 2.00000
231 -5.5093 2.00000
232 -5.4981 2.00000
233 -5.4917 2.00000
234 -5.4385 2.00000
235 -5.4293 2.00000
236 -5.3729 2.00000
237 -5.3528 2.00000
238 -5.3320 2.00000
239 -5.3051 2.00000
240 -5.2808 2.00000
241 -5.2592 2.00000
242 -5.2328 2.00000
243 -5.2156 2.00000
244 -5.1866 2.00000
245 -5.1654 2.00000
246 -5.1569 2.00000
247 -5.0968 2.00000
248 -5.0753 2.00000
249 -5.0702 2.00000
250 -5.0472 2.00000
251 -5.0343 2.00000
252 -4.9855 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
9.129 -4.360 -0.445 -0.027 -0.311 -0.104 -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 -3799.64161 79.20827 -2992.17343 -182.38383 2242.41623 1108.39037
Hartree 6005.41613 9651.39485 6509.74812 -311.56374 1150.76072 203.44997
E(xc) -2772.86859 -2774.77904 -2772.55879 1.01375 5.67689 4.85487
Local -10840.04270-18457.40130-12210.54746 521.32818 -3324.26364 -1233.17392
n-local -1260.29876 -1259.25087 -1258.38677 -8.29966 -0.54554 -5.09033
augment 137.03198 139.30262 140.76865 -0.36683 2.34921 0.27280
Kinetic 11611.21734 11706.96348 11666.02028 -16.95284 -73.90492 -74.74545
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8871315 -14.2629016 -16.8303129 2.7750230 2.4889507 3.9583140
in kB -12.3795545 -9.3486069 -11.0314145 1.8188865 1.6313806 2.5944736
external PRESSURE = -10.9198586 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 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 -0.033676850 0.000000000 0.074235440 0.000185589
0.000000000 -0.033676850 13.470739210 0.000000000 0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.228E+02 0.497E+02 0.547E+02 -.229E+02 -.548E+02 -.577E+02 0.461E-01 0.504E+01 0.300E+01 -.603E-04 0.445E-03 0.558E-03
0.381E+02 0.213E+02 0.613E+02 -.416E+02 -.219E+02 -.660E+02 0.353E+01 0.604E+00 0.463E+01 0.214E-03 0.768E-03 0.716E-03
-.858E-01 -.461E+02 -.371E+02 -.191E-01 0.512E+02 0.400E+02 0.113E+00 -.507E+01 -.294E+01 -.410E-03 -.424E-03 -.714E-03
-.276E+02 -.338E+02 -.466E+02 0.310E+02 0.343E+02 0.514E+02 -.334E+01 -.476E+00 -.477E+01 -.445E-03 0.740E-04 -.630E-03
0.381E+02 -.157E+02 -.445E+02 -.402E+02 0.171E+02 0.499E+02 0.209E+01 -.135E+01 -.534E+01 0.721E-03 -.486E-03 -.496E-03
0.440E+02 -.293E+02 -.179E+02 -.489E+02 0.323E+02 0.184E+02 0.484E+01 -.308E+01 -.414E+00 0.559E-03 -.151E-03 0.643E-04
-.145E+02 0.258E+02 0.248E+02 0.167E+02 -.273E+02 -.299E+02 -.222E+01 0.150E+01 0.508E+01 -.570E-04 0.124E-03 0.454E-03
-.398E+02 0.358E+02 0.207E+02 0.448E+02 -.388E+02 -.211E+02 -.495E+01 0.292E+01 0.454E+00 -.663E-03 0.313E-03 0.779E-03
0.563E+02 0.230E+01 0.315E+02 -.619E+02 -.414E+01 -.359E+02 0.560E+01 0.182E+01 0.432E+01 -.713E-03 -.423E-03 -.835E-03
0.936E+01 -.184E+02 0.176E+02 -.122E+02 0.202E+02 -.224E+02 0.289E+01 -.184E+01 0.484E+01 0.462E-03 -.154E-03 0.773E-03
-----------------------------------------------------------------------------------------------
0.870E+01 0.424E+01 0.604E+02 -.249E-13 -.136E-11 0.593E-12 -.873E+01 -.432E+01 -.604E+02 -.157E-01 0.323E-02 -.871E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60024 5.96391 11.85068 -0.018680 -0.068385 0.025634
0.29640 6.65870 12.44755 -0.015079 -0.014153 -0.007905
0.38490 7.93252 11.86828 0.016934 0.014666 0.008907
12.77532 8.05009 10.83856 -0.020221 0.076916 -0.063609
1.30917 8.87494 12.30409 -0.012425 -0.031257 -0.007054
2.11953 8.45440 13.35201 0.024048 0.023829 -0.000782
2.04494 7.20477 0.44160 -0.019235 -0.022921 -0.026982
1.13570 6.25409 -0.00460 0.018232 0.005219 0.012159
2.89754 7.17023 1.65615 0.003838 -0.083391 0.041334
3.01586 9.31462 0.72228 0.009273 0.043239 -0.032573
3.65972 9.05810 3.08654 0.014326 0.009529 0.008649
4.59303 10.08234 3.22583 -0.009581 0.015509 0.047934
4.67713 10.79285 4.42456 0.009969 -0.013019 -0.046798
3.82369 10.45457 5.47174 -0.015101 0.001838 0.049496
2.89521 9.41489 5.34106 0.005588 -0.015092 -0.039668
2.81357 8.71656 4.15068 -0.017569 -0.000168 0.029586
4.46564 12.25150 6.98623 0.004686 0.027602 0.024072
5.85337 12.35269 7.01560 0.029419 0.011639 0.008864
6.43621 0.01187 7.61974 -0.021256 -0.021237 -0.011856
5.62478 1.01868 8.14343 0.005076 -0.031622 -0.022115
4.23281 0.92503 8.06923 -0.041311 -0.002296 -0.005045
3.65745 13.27370 7.46862 0.007497 0.024049 0.014106
7.18009 2.03819 9.83554 0.033246 -0.058968 0.019504
7.29835 3.40581 10.40538 0.015933 0.001509 0.017220
6.33908 4.21994 9.79561 -0.011238 0.008895 -0.007907
5.65395 3.42535 8.75718 -0.046276 0.032514 -0.043301
6.13211 5.54969 10.14567 0.029249 -0.010153 0.021772
7.00726 6.02943 11.11103 -0.013053 0.023551 0.002909
7.98676 5.22370 11.69621 0.010048 -0.007652 0.015220
8.15885 3.87943 11.38850 -0.021894 0.022386 -0.003004
8.84022 6.07619 12.54785 0.040887 0.004525 0.039534
7.20045 7.42128 11.59340 -0.031976 0.059442 -0.011625
9.26210 8.53385 12.53274 0.003241 -0.012464 0.021142
10.26660 8.50531 0.03414 0.009469 0.045651 -0.024911
11.25710 9.47794 0.05991 0.008014 -0.040337 0.033889
11.22544 10.49740 12.62096 0.016205 0.037628 -0.037548
10.18897 10.60526 11.69463 -0.015265 -0.038067 0.006651
9.20806 9.62013 11.64486 0.000879 0.037094 -0.032422
12.58152 11.97245 0.39390 -0.018058 -0.007285 -0.024625
0.45008 12.10332 0.76838 0.015395 0.009294 0.014900
0.76875 12.49779 2.07345 -0.014250 -0.008243 -0.020241
13.20745 12.79343 2.96519 0.024086 -0.012425 -0.027016
11.87405 12.77007 2.53639 -0.029546 -0.006141 -0.030259
11.55476 12.34516 1.26344 0.016110 0.011451 0.003141
12.55724 12.30471 5.25694 -0.014886 -0.011881 0.025163
12.61103 13.01703 6.53741 -0.007439 -0.020736 -0.052618
0.19319 0.46730 6.50422 -0.008659 0.006283 0.034389
0.67434 0.52244 5.08034 0.040632 0.037147 -0.027026
0.61303 1.15493 7.63916 0.010951 -0.010753 -0.028384
13.31677 0.94412 8.78761 -0.007242 -0.018941 0.020324
12.15282 0.18033 8.76409 0.004289 -0.020186 -0.041803
11.78700 12.87019 7.64080 0.015271 0.034461 0.031408
11.45868 0.28220 10.05847 -0.011678 -0.005502 -0.006987
0.04791 1.46789 10.20034 -0.005918 0.029384 -0.017455
11.92466 1.44372 12.21378 0.000981 0.006947 -0.001735
10.57479 1.45514 12.61125 -0.018878 0.002499 0.010777
10.20991 1.92984 0.41086 0.023262 -0.007087 -0.018256
11.18365 2.39227 1.29735 -0.021592 -0.003825 0.000668
12.52766 2.36165 0.92283 0.039051 -0.005388 -0.018720
12.90041 1.86141 13.13638 0.004663 0.016959 0.035561
9.78801 3.37742 3.05452 0.010001 -0.002736 0.020048
8.84197 4.02306 2.25129 -0.022514 0.018963 -0.011530
7.77345 4.70313 2.84196 0.043439 -0.036245 -0.017514
7.64448 4.74024 4.22770 -0.040494 0.015079 -0.003383
8.58642 4.08020 5.02824 0.035786 -0.033146 0.023561
9.64827 3.39599 4.45023 -0.024099 0.016679 -0.002559
5.40985 5.36304 5.39178 0.038627 0.026352 -0.003480
5.13545 6.50267 6.33704 -0.001064 -0.016878 -0.017067
6.24423 7.35722 6.32576 -0.005049 0.009851 -0.000851
7.18653 6.87074 5.29727 0.009185 -0.002852 -0.013833
6.39234 8.43598 7.19266 -0.003709 -0.023781 -0.024276
5.32294 8.63930 8.05117 -0.003617 0.025836 0.027796
4.16929 7.85455 8.01273 -0.011649 -0.018481 -0.010609
4.04278 6.75147 7.16638 -0.001426 0.025882 0.017351
3.16694 8.47741 8.92178 0.012119 -0.007785 -0.007776
5.12591 9.73786 9.02440 -0.064035 -0.059375 -0.010029
3.06187 10.76452 9.98996 -0.007282 0.038837 0.030426
1.69877 10.91832 9.71764 -0.031813 0.002389 -0.003162
1.02876 12.08754 10.06644 0.007632 0.024944 0.005070
1.73316 13.16833 10.60447 -0.013136 -0.007566 -0.006044
3.06262 12.97088 10.99267 0.012239 0.028640 0.014451
3.72099 11.77386 10.71250 -0.027987 0.006549 -0.001891
1.49242 3.62181 10.04602 -0.017347 -0.003502 -0.001809
0.09207 3.04324 10.19773 0.002236 0.022013 0.043551
12.56776 3.57140 9.20817 -0.003793 -0.012864 0.009172
12.96546 4.28713 8.13018 0.010705 0.030014 -0.041435
0.90514 4.51230 7.85330 -0.056456 -0.017703 0.024542
1.85922 4.16697 8.74721 0.025863 -0.002116 0.010038
11.07658 5.85335 7.91365 0.010030 -0.002952 -0.006049
10.87010 6.97998 6.99680 -0.015630 0.051761 -0.034885
11.51650 6.69631 5.78455 0.009642 -0.024189 0.027102
12.30562 5.45225 5.97476 -0.040095 0.023278 0.052250
11.39351 7.52303 4.66975 0.001436 0.014385 -0.046649
10.63423 8.67026 4.87953 0.001838 -0.020988 0.020877
10.11041 9.00123 6.13126 -0.019651 0.032822 -0.018230
10.18708 8.16490 7.23309 -0.000021 -0.043312 0.045628
9.33326 10.25024 6.00478 0.020669 -0.026833 -0.034485
10.10185 9.65550 3.89878 -0.003141 -0.015367 0.045633
8.61637 11.68384 4.11729 -0.013283 0.025977 0.015445
7.82150 11.57465 2.97130 0.021231 -0.057041 0.008902
7.02776 12.64473 2.55800 -0.016163 0.055686 0.012484
7.02973 0.36242 3.33750 0.026548 -0.045082 0.003076
7.86999 0.48511 4.45001 -0.016483 0.054759 0.012445
8.66335 12.89615 4.81831 0.002694 -0.040888 -0.007049
5.58261 1.72420 1.93979 -0.010415 0.006211 -0.012955
4.39330 2.45215 2.04284 0.013367 -0.011359 0.041823
3.75272 2.86613 0.87788 -0.002154 0.002086 -0.021361
4.27948 2.51674 13.09224 -0.007655 0.002778 0.029027
5.46400 1.78506 13.01327 0.000598 -0.004606 -0.034636
6.13475 1.41260 0.69507 0.012749 -0.015355 0.046212
12.06098 6.85583 10.93463 -0.013144 0.015038 -0.012966
3.39818 8.48630 1.81319 0.014439 0.001132 -0.012898
6.18589 2.12660 8.82687 0.021140 0.008481 0.013247
8.40317 7.41418 12.34382 -0.009585 -0.020443 0.005067
13.38751 13.00243 4.36202 0.031508 0.021653 0.013340
12.28378 1.02748 10.89992 -0.027920 -0.005277 -0.005039
6.71978 5.61739 4.88162 -0.009361 0.007687 0.002730
3.76730 9.64379 9.45844 0.022987 -0.012019 0.003401
12.04736 5.01938 7.32246 0.011837 0.004296 -0.001362
9.31024 10.56521 4.64137 -0.016719 0.000740 -0.000370
3.78462 11.07902 6.69292 -0.008323 -0.046641 -0.006281
12.17495 4.84231 12.09948 -0.009997 0.022275 -0.014435
12.53175 8.95771 10.05316 0.027889 -0.098977 0.076357
3.09810 6.23797 2.42203 -0.022013 0.076447 -0.065206
3.32357 10.48818 0.58093 0.002164 -0.038741 0.032385
12.25483 11.44123 12.60980 0.028260 0.005028 0.015231
7.76325 1.02302 10.17822 -0.047416 0.048510 -0.024793
4.79814 3.80378 7.96735 0.040788 -0.025217 0.027471
9.75900 5.71204 13.26533 -0.038364 0.038665 -0.020984
6.48635 8.39085 11.38066 0.039493 -0.028678 0.007377
10.93618 2.76381 2.60957 0.015525 0.002150 0.001092
11.94764 11.27084 5.01867 0.000413 -0.015233 -0.037779
1.50211 1.26063 4.57574 -0.052517 -0.052965 0.044295
10.35020 13.28699 10.27686 0.033559 0.001443 -0.019328
2.25460 3.69246 11.01659 0.018589 0.001673 -0.015853
1.23333 0.98801 10.83830 0.020416 0.006319 0.005222
4.71039 4.41462 5.10609 -0.032866 -0.063479 -0.028135
8.18114 7.43049 4.85555 -0.033144 -0.016369 0.009097
2.02809 8.07629 9.13300 -0.001793 -0.005783 0.003158
5.93904 10.57613 9.36311 0.031833 0.068559 0.032010
6.20125 1.43399 3.14428 0.000131 0.006396 -0.017188
10.52278 5.64444 8.99202 -0.017500 0.019896 -0.014287
13.05780 4.89102 5.19975 0.051213 -0.044714 -0.051520
8.77742 10.86746 6.90881 -0.032591 0.040243 0.044353
10.24363 9.67742 2.69134 0.021204 -0.022726 -0.008303
1.35047 9.88218 11.89446 0.016261 -0.009557 0.017071
1.04165 5.26815 0.45187 -0.016245 0.004593 -0.017190
5.22790 10.35520 2.38585 -0.002215 -0.006358 -0.005072
5.38491 11.61397 4.51683 0.003788 0.010599 0.025177
2.21759 9.19563 6.16689 0.010462 0.010941 -0.000218
2.07268 7.92545 4.03763 0.005709 0.001722 -0.023325
6.49759 11.54760 6.67129 -0.000353 -0.022663 -0.008390
7.51972 0.06914 7.70647 0.004132 0.002481 0.006978
3.60795 1.70702 8.49367 0.010040 0.012621 0.009983
2.57999 13.13040 7.46211 0.002740 0.000117 0.001007
5.37083 6.16835 9.67414 -0.003485 0.008754 -0.007843
8.93682 3.27085 11.84916 0.001235 0.000767 0.007221
10.28876 7.69520 0.75555 -0.000550 0.019607 -0.012618
12.03250 9.43037 0.82335 0.004162 0.023205 -0.016847
10.14486 11.45505 11.01529 0.011240 -0.016439 0.009958
8.40472 9.71198 10.91446 0.001263 -0.023563 0.007501
1.24750 11.84588 0.07187 0.005358 -0.003947 -0.008580
1.81093 12.53021 2.39178 0.004892 0.001241 0.009609
11.07583 13.05996 3.21841 -0.002313 0.005511 0.018970
10.51522 12.27535 0.94623 0.007668 0.002085 -0.002674
1.47622 1.81734 7.60497 0.011168 0.008865 0.024658
10.92436 12.20299 7.67574 -0.003566 -0.013222 -0.026221
9.80735 1.08446 11.93457 0.003270 -0.004393 -0.009729
9.16252 1.88982 0.70732 -0.005793 -0.002149 0.001104
13.28715 2.67873 1.63869 0.001742 0.004550 0.017619
0.48745 1.82462 12.88082 0.002469 -0.002360 -0.004029
8.97231 4.06408 1.17330 0.015928 -0.006586 -0.000601
7.05734 5.23922 2.21724 -0.000722 -0.001404 0.009221
8.49729 4.12503 6.11634 -0.021351 0.013367 -0.009994
10.39679 2.89028 5.06298 -0.008596 0.009950 -0.016122
7.26632 9.08590 7.19841 0.003742 0.022083 0.014668
3.14752 6.13483 7.15148 -0.008839 -0.021155 -0.014132
1.12331 10.11762 9.26151 -0.003267 -0.017863 -0.006765
13.43018 12.11076 9.90614 -0.006254 -0.001069 -0.007336
3.59273 0.30180 11.54059 -0.003029 0.018341 0.003845
4.76088 11.65407 11.00424 -0.008390 0.006696 0.005112
13.22938 3.34048 11.20910 0.016240 0.017444 -0.043530
11.51123 3.40380 9.41280 -0.004175 0.003449 -0.005480
1.17813 4.99159 6.91322 0.005160 0.000285 -0.010836
2.91188 4.38282 8.56887 0.002955 -0.004155 -0.000915
11.82863 7.27764 3.69981 0.002335 -0.023893 0.022901
9.73616 8.40641 8.19653 -0.003782 0.024014 -0.022017
7.80093 10.63605 2.41866 -0.011068 -0.010349 -0.011938
6.37167 12.53318 1.69590 0.013322 -0.025627 -0.005997
7.85524 1.42182 5.00323 0.008278 0.005762 0.007235
9.29479 12.98818 5.69967 -0.007532 0.022286 0.009466
4.00393 2.69698 3.03212 -0.002713 0.007090 0.001125
2.83204 3.44720 0.95283 0.009697 0.003720 0.020054
5.88297 1.51041 12.04510 0.008217 -0.005408 -0.000903
7.07157 0.86214 0.62004 0.001583 -0.003400 -0.017955
11.27591 6.60600 10.32515 -0.008582 -0.014806 -0.001650
3.76136 2.84529 12.19271 0.006714 -0.012001 0.011276
-----------------------------------------------------------------------------------
total drift: -0.042091 -0.072854 0.038006
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5009593240 eV
energy without entropy= -1428.5507222730 energy(sigma->0) = -1428.51754697
d Force = 0.2046963E-03[-0.191E-04, 0.429E-03] d Energy = 0.2022138E-03 0.248E-05
d Force =-0.1072285E+00[-0.108E+00,-0.106E+00] d Ewald =-0.1072287E+00 0.189E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.6049894E-03 (-0.7292536E-01)
number of electron 692.0000058 magnetization
augmentation part 29.5182585 magnetization
free energy = -0.142850156576E+04 energy without entropy= -0.142855163053E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) :-0.1537002E-02 (-0.2056741E-02)
number of electron 692.0000058 magnetization
augmentation part 29.5179884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9249
0.9249
free energy = -0.142850310276E+04 energy without entropy= -0.142855283891E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.1689662E-03 (-0.6673155E-04)
number of electron 692.0000058 magnetization
augmentation part 29.5186393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3165
1.0178 1.6151
free energy = -0.142850293380E+04 energy without entropy= -0.142855283817E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.1741858E-04 (-0.3789998E-04)
number of electron 692.0000058 magnetization
augmentation part 29.5186768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
2.0847 0.8434 0.8434
free energy = -0.142850291638E+04 energy without entropy= -0.142855266788E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.8271163E-06 (-0.7738945E-05)
number of electron 692.0000058 magnetization
augmentation part 29.5186768 magnetization
free energy = -0.142850291721E+04 energy without entropy= -0.142855278612E+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 -57.1214 2 -55.2082 3 -55.2281 4 -57.1473 5 -55.0731
6 -55.2745 7 -55.2890 8 -55.1755 9 -57.2126 10 -57.2340
11 -55.3203 12 -54.4039 13 -54.2872 14 -55.8374 15 -54.3414
16 -54.4584 17 -55.6536 18 -54.2351 19 -54.3351 20 -55.3773
21 -54.3907 22 -54.2274 23 -57.4018 24 -55.5090 25 -55.5049
26 -57.4422 27 -55.4113 28 -55.5163 29 -55.4821 30 -55.3327
31 -57.3834 32 -57.4287 33 -55.3059 34 -54.1054 35 -54.0610
36 -55.4205 37 -53.8690 38 -54.1307 39 -55.5686 40 -54.1351
41 -54.3001 42 -55.2463 43 -54.2603 44 -54.1215 45 -57.2890
46 -55.3162 47 -55.3973 48 -57.2879 49 -55.2664 50 -55.4694
51 -55.2379 52 -55.1846 53 -56.9313 54 -57.4809 55 -55.3623
56 -54.1965 57 -54.2845 58 -55.6906 59 -54.1678 60 -54.2622
61 -55.9679 62 -54.3720 63 -54.5449 64 -55.3872 65 -54.6537
66 -54.4968 67 -57.1996 68 -55.3746 69 -55.3764 70 -57.2685
71 -55.2190 72 -55.3225 73 -55.3664 74 -55.2980 75 -57.3082
76 -57.1615 77 -55.2930 78 -54.1572 79 -54.2145 80 -55.7394
81 -54.1225 82 -54.1726 83 -56.4368 84 -55.0197 85 -55.0202
86 -56.0351 87 -55.1679 88 -54.6079 89 -57.8614 90 -55.5912
91 -55.5980 92 -57.7073 93 -55.4042 94 -55.4324 95 -55.4154
96 -55.3922 97 -57.3378 98 -57.2856 99 -55.4388 100 -54.5350
101 -54.4215 102 -55.8483 103 -54.3033 104 -54.5117 105 -55.4450
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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 -3799.93296 80.62007 -2992.54189 -178.76365 2245.89892 1110.38159
Hartree 6006.48073 9651.34179 6509.22198 -309.20891 1152.51069 204.73661
E(xc) -2772.89423 -2774.79827 -2772.57972 1.02067 5.69276 4.85628
Local -10841.24682-18458.22801-12209.53414 515.52993 -3329.11894 -1236.22575
n-local -1260.32565 -1259.29993 -1258.42881 -8.25073 -0.29640 -5.11269
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Kinetic 11611.45503 11706.89462 11666.14308 -17.32728 -75.67924 -74.69761
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.1161877 -13.8661140 -16.6380398 2.6272241 1.3413610 4.1985391
in kB -12.5296892 -9.0885328 -10.9053892 1.7220119 0.8791940 2.7519289
external PRESSURE = -10.8412037 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
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length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.903E+01 0.441E+01 0.605E+02 -.165E-12 -.122E-11 0.639E-13 -.908E+01 -.447E+01 -.604E+02 0.102E-01 -.105E-01 0.887E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59974 5.96385 11.85038 0.000550 0.007048 0.003504
0.29582 6.65857 12.44704 0.001787 -0.009773 0.004339
0.38560 7.93247 11.86899 -0.032358 -0.025885 -0.017099
12.77547 8.04941 10.83910 0.014076 -0.044241 0.042941
1.30950 8.87376 12.30463 0.008112 0.015553 -0.008541
2.12020 8.45414 13.35217 0.010694 0.008285 -0.013459
2.04419 7.20417 0.44047 0.027637 0.023515 0.000241
1.13530 6.25454 -0.00534 -0.000865 -0.020382 0.004590
2.89729 7.17028 1.65491 -0.019245 0.021852 -0.035752
3.01637 9.31434 0.72243 -0.007147 -0.028031 -0.021681
3.65999 9.05804 3.08597 -0.007913 0.001796 0.045576
4.59279 10.08260 3.22698 0.003666 -0.005620 -0.026296
4.67726 10.79301 4.42430 -0.009833 0.010167 0.043086
3.82352 10.45483 5.47307 0.009857 -0.015663 -0.034889
2.89551 9.41462 5.34005 -0.007181 0.012519 0.032877
2.81335 8.71640 4.15067 -0.000124 -0.011890 -0.031747
4.46569 12.25169 6.98694 0.022074 0.011279 0.014323
5.85406 12.35216 7.01545 -0.007085 -0.012680 0.001264
6.43597 0.01121 7.61940 0.020576 0.001109 -0.000486
5.62484 1.01820 8.14291 -0.028174 -0.009946 -0.007999
4.23187 0.92557 8.06942 0.009482 0.012787 0.001414
3.65754 13.27432 7.46882 -0.027711 -0.005087 0.006512
7.17974 2.03789 9.83528 -0.010706 0.049549 0.001487
7.29853 3.40597 10.40579 -0.016725 0.000824 -0.015057
6.33912 4.22013 9.79555 0.006195 -0.019449 0.000890
5.65396 3.42515 8.75690 0.028642 0.009023 0.026825
6.13272 5.54935 10.14614 -0.006768 0.020025 -0.001716
7.00702 6.02977 11.11125 0.022561 0.020396 0.032123
7.98672 5.22388 11.69681 -0.006592 0.035789 0.009545
8.15825 3.88014 11.38855 0.013397 -0.004135 0.019602
8.84034 6.07754 12.54849 -0.031774 -0.005383 -0.020655
7.20075 7.42219 11.59391 0.009486 -0.032528 -0.010941
9.26257 8.53436 12.53306 -0.029403 0.006651 -0.023823
10.26697 8.50728 0.03302 -0.002238 -0.022164 0.022819
11.25737 9.47787 0.06003 0.019989 0.027632 -0.014894
11.22567 10.49740 12.62009 0.027823 -0.006698 0.017973
10.18880 10.60366 11.69529 0.006567 0.029868 -0.032170
9.20813 9.62033 11.64447 -0.014181 -0.017625 -0.000481
12.58137 11.97258 0.39303 0.017758 -0.004254 0.003504
0.45072 12.10350 0.76835 -0.014722 -0.001451 -0.018580
0.76861 12.49776 2.07346 0.022521 -0.008976 -0.017281
13.20767 12.79297 2.96513 -0.010255 -0.002163 -0.016223
11.87340 12.77017 2.53647 0.004373 -0.000037 -0.007517
11.55512 12.34563 1.26360 -0.014570 -0.002585 -0.033653
12.55674 12.30416 5.25599 0.005057 -0.002887 0.022854
12.61111 13.01707 6.53582 -0.024376 -0.013082 0.014807
0.19318 0.46807 6.50502 -0.023023 -0.032634 -0.016962
0.67443 0.52252 5.08071 -0.038557 -0.030123 0.030359
0.61355 1.15490 7.63961 0.002750 -0.004345 0.002664
13.31707 0.94341 8.78850 0.004145 -0.006482 -0.024667
12.15287 0.17979 8.76284 0.019897 0.016589 0.027776
11.78732 12.87048 7.64022 -0.003470 -0.004628 -0.019532
11.45857 0.28226 10.05790 0.019740 -0.001726 -0.026454
0.04803 1.46855 10.20039 -0.015081 0.023311 -0.012757
11.92489 1.44390 12.21357 -0.022162 0.009887 0.013189
10.57425 1.45504 12.61102 0.011188 -0.003084 -0.009903
10.21015 1.92971 0.41063 -0.010427 -0.002257 0.006321
11.18353 2.39227 1.29766 0.017815 -0.004937 -0.012547
12.52866 2.36182 0.92308 -0.002429 0.002812 0.012857
12.90069 1.86176 13.13691 0.018236 0.003558 0.000290
9.78825 3.37734 3.05469 -0.012242 0.013981 -0.004140
8.84202 4.02331 2.25114 0.028407 -0.017715 -0.012597
7.77454 4.70217 2.84195 -0.017867 0.005102 -0.009376
7.64381 4.73983 4.22744 0.001793 -0.011233 0.015339
8.58657 4.07992 5.02856 -0.025060 0.005782 0.002451
9.64724 3.39666 4.44981 0.025512 -0.015016 0.009064
5.41042 5.36235 5.39118 -0.029026 -0.040537 -0.020827
5.13560 6.50207 6.33623 -0.006445 0.003034 0.002286
6.24394 7.35794 6.32572 -0.012139 -0.033710 -0.024978
7.18600 6.87045 5.29676 -0.008953 0.002481 0.013869
6.39222 8.43624 7.19273 -0.001639 0.001852 -0.002435
5.32276 8.63975 8.05208 -0.001390 -0.007679 -0.007341
4.16903 7.85391 8.01209 0.006210 0.025540 0.019604
4.04278 6.75108 7.16590 -0.013903 0.002821 0.004531
3.16715 8.47738 8.92189 -0.016066 -0.027947 -0.011639
5.12508 9.73783 9.02492 0.033200 0.042447 0.034290
3.06149 10.76514 9.99056 -0.031451 0.014125 0.009744
1.69779 10.91775 9.71723 -0.004881 0.020560 0.012077
1.02864 12.08781 10.06636 -0.019125 0.014573 -0.005768
1.73262 13.16902 10.60431 0.027986 0.001754 0.014252
3.06282 12.97229 10.99334 -0.016630 0.006249 -0.005074
3.72032 11.77445 10.71276 0.000198 0.024873 0.016217
1.49244 3.62202 10.04553 -0.004782 -0.001088 0.008578
0.09205 3.04409 10.19768 0.003829 0.009590 0.026632
12.56767 3.57110 9.20778 0.015472 0.020230 -0.020995
12.96550 4.28771 8.12928 -0.019632 -0.012599 0.021315
0.90419 4.51173 7.85410 -0.001745 0.001591 -0.000286
1.85955 4.16704 8.74736 -0.020736 -0.011379 0.002597
11.07638 5.85404 7.91293 -0.001897 0.001444 0.018971
10.86952 6.98122 6.99632 0.008161 -0.006816 -0.009812
11.51674 6.69532 5.78537 0.008059 0.032954 -0.050480
12.30599 5.45212 5.97481 0.031520 -0.040251 -0.015107
11.39414 7.52225 4.66934 -0.011236 -0.003272 0.012688
10.63440 8.66912 4.87981 -0.008476 0.005885 0.009791
10.10977 9.00221 6.13055 -0.005997 -0.032096 0.060377
10.18644 8.16513 7.23350 -0.004963 0.009028 -0.009774
9.33244 10.25054 6.00543 -0.009886 0.022410 -0.000533
10.10224 9.65428 3.89952 -0.006630 0.005460 -0.018392
8.61600 11.68389 4.11791 -0.012835 -0.016380 -0.012755
7.82177 11.57265 2.97120 -0.014798 0.032568 0.010870
7.02769 12.64502 2.55804 0.022413 -0.027691 0.014390
7.03018 0.36199 3.33747 0.007714 0.016219 0.024296
7.86967 0.48695 4.45068 0.021069 -0.038732 0.003192
8.66328 12.89586 4.81856 -0.023525 0.037242 0.001456
5.58240 1.72402 1.93951 -0.004179 0.006522 0.019387
4.39339 2.45194 2.04399 -0.006004 0.001227 -0.017476
3.75271 2.86619 0.87798 0.011524 -0.007212 0.034048
4.27974 2.51651 13.09318 -0.001951 -0.000721 -0.013860
5.46428 1.78477 13.01235 0.007185 -0.008726 0.034931
6.13498 1.41214 0.69546 -0.010121 0.000541 -0.011367
12.06030 6.85537 10.93452 0.003305 0.017749 0.001486
3.39866 8.48640 1.81252 0.014215 -0.006093 -0.009486
6.18599 2.12651 8.82667 0.017452 -0.004863 0.002359
8.40332 7.41502 12.34427 -0.002996 -0.021974 0.011605
13.38750 13.00190 4.36223 0.037076 0.024318 -0.008553
12.28370 1.02800 10.89945 -0.026780 -0.005816 0.004787
6.71948 5.61661 4.88133 -0.010074 0.021493 0.000080
3.76738 9.64382 9.45914 0.015620 -0.006433 0.003507
12.04779 5.01991 7.32201 0.003225 0.006613 -0.001792
9.30976 10.56473 4.64214 -0.012366 0.005954 -0.009531
3.78481 11.07809 6.69381 -0.005927 -0.016049 0.015742
12.17433 4.84367 12.09860 -0.038073 -0.079599 0.014479
12.53251 8.95463 10.05529 -0.010498 0.065158 -0.059968
3.09735 6.24051 2.42012 0.006374 -0.065512 0.041939
3.32392 10.48684 0.58255 0.019707 0.059253 0.006016
12.25522 11.44011 12.60924 0.033094 0.031506 0.018536
7.76175 1.02401 10.17746 0.020282 -0.063633 0.014760
4.79934 3.80275 7.96792 -0.044560 0.016248 -0.048485
9.75810 5.71332 13.26498 0.038648 0.013812 0.039592
6.48757 8.39044 11.38080 -0.024272 0.061032 -0.009183
10.93660 2.76420 2.60999 0.011848 -0.003078 -0.005928
11.94780 11.27005 5.01671 -0.003354 -0.010555 -0.024092
1.50111 1.25964 4.57719 0.037130 0.024751 -0.017250
10.35083 13.28654 10.27599 0.002759 -0.006151 -0.005749
2.25529 3.69257 11.01566 0.014348 -0.001685 -0.006985
1.23375 0.98954 10.83852 0.011870 -0.019876 -0.003936
4.70992 4.41303 5.10507 0.025003 0.014571 -0.002106
8.18035 7.43029 4.85590 -0.006796 -0.009350 -0.010018
2.02808 8.07599 9.13303 0.016820 0.004871 0.002677
5.93920 10.57793 9.36408 -0.059742 -0.033797 -0.011510
6.20133 1.43465 3.14439 0.015359 -0.021667 -0.023617
10.52193 5.64547 8.99128 -0.002490 0.013088 -0.033213
13.05902 4.88964 5.19857 -0.033095 0.022879 0.033449
8.77625 10.86912 6.91029 0.015269 -0.018625 -0.025575
10.24472 9.67617 2.69138 0.007539 -0.017817 0.055894
1.35114 9.88102 11.89549 0.013712 -0.004281 0.011460
1.04110 5.26915 0.45085 -0.016400 -0.014917 -0.006940
5.22743 10.35463 2.38583 -0.008418 -0.004784 0.012076
5.38508 11.61445 4.51806 -0.002407 0.000067 0.014904
2.21813 9.19627 6.16700 0.015174 0.006654 -0.015545
2.07256 7.92513 4.03645 0.007426 0.006839 -0.015229
6.49788 11.54623 6.67073 -0.009648 -0.007025 -0.000799
7.52012 0.06932 7.70684 -0.019120 -0.000867 0.003043
3.60782 1.70836 8.49455 0.014872 0.000004 0.002398
2.57964 13.13036 7.46215 0.019183 0.001820 0.000870
5.37128 6.16830 9.67417 0.005526 0.001102 -0.001861
8.93644 3.27119 11.84922 -0.006166 0.007389 0.003514
10.28865 7.69709 0.75402 0.000954 0.011697 -0.003356
12.03251 9.43143 0.82243 0.023784 0.014560 0.007946
10.14541 11.45345 11.01647 0.007459 -0.006368 -0.001669
8.40487 9.71083 10.91492 -0.013572 -0.012691 -0.011356
1.24798 11.84556 0.07112 -0.002569 0.001549 0.005438
1.81141 12.53026 2.39219 -0.016972 -0.000206 0.003055
11.07550 13.06033 3.21949 0.006602 0.000063 0.003925
10.51524 12.27538 0.94593 0.020834 0.004228 0.002557
1.47668 1.81774 7.60593 0.005790 0.003166 0.021855
10.92436 12.20259 7.67475 0.010976 0.001705 -0.024002
9.80692 1.08397 11.93364 0.012690 0.002138 0.003081
9.16198 1.88969 0.70737 0.019902 -0.001092 -0.005193
13.28769 2.67915 1.63998 -0.006054 -0.000865 0.004192
0.48801 1.82447 12.88052 -0.011769 -0.000178 0.001629
8.97305 4.06367 1.17343 0.012350 -0.002317 -0.008652
7.05780 5.23878 2.21816 0.003045 -0.004337 0.004013
8.49627 4.12565 6.11618 -0.014793 0.008256 0.001781
10.39615 2.89089 5.06190 -0.005993 0.008322 -0.010116
7.26650 9.08684 7.19900 -0.011521 0.008143 0.011516
3.14704 6.13397 7.15095 0.008907 -0.007877 -0.013458
1.12284 10.11625 9.26086 0.001963 -0.003413 0.001067
13.42952 12.11077 9.90574 0.013005 0.001841 -0.003084
3.59317 0.30339 11.54125 -0.008577 0.010830 -0.000562
4.76087 11.65426 11.00451 -0.029827 0.008266 -0.001731
13.22976 3.34165 11.20867 0.010337 0.017717 -0.033209
11.51160 3.40408 9.41250 -0.021560 -0.001132 -0.002230
1.17786 4.99086 6.91418 0.004219 0.003110 -0.014787
2.91157 4.38247 8.56902 0.023179 0.002609 -0.008033
11.82899 7.27648 3.69995 0.007506 -0.024222 0.008584
9.73567 8.40754 8.19647 -0.006266 0.019768 -0.013334
7.80030 10.63469 2.41742 -0.005771 -0.008638 -0.002783
6.37211 12.53195 1.69541 0.016020 -0.014014 0.004229
7.85566 1.42332 5.00438 0.004169 0.004738 0.001904
9.29465 12.98929 5.70041 -0.014424 0.011038 -0.004702
4.00349 2.69751 3.03265 0.001311 0.004517 0.008103
2.83221 3.44755 0.95388 0.011457 0.002039 0.012796
5.88359 1.51000 12.04466 0.006615 -0.005007 -0.008180
7.07165 0.86200 0.61918 0.006895 -0.007151 -0.009097
11.27539 6.60529 10.32505 -0.008763 -0.011263 -0.003434
3.76179 2.84463 12.19338 0.003204 -0.008527 0.012451
-----------------------------------------------------------------------------------
total drift: -0.036868 -0.071950 0.044550
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5029172051 eV
energy without entropy= -1428.5527861231 energy(sigma->0) = -1428.51954018
d Force = 0.1977096E-02[-0.204E-02, 0.600E-02] d Energy = 0.1957881E-02 0.192E-04
d Force =-0.7520394E+00[-0.769E+00,-0.735E+00] d Ewald =-0.7520372E+00-0.213E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001958 1 .order -0.001977 -0.005996 0.002042
(g-gl).g = 0.155E-01 g.g = 0.156E-01 gl.gl = 0.139E-01
g(Force) = 0.156E-01 g(Stress)= 0.000E+00 ortho = 0.132E-03
gamma = 1.12158
trial = 0.38049
opt step = 0.28384 (harmonic = 0.28384) maximal distance =0.00190006
next E = -1428.503196 (d E = -0.00224)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.1891601E-03 (-0.4726912E-02)
number of electron 692.0000057 magnetization
augmentation part 29.5179326 magnetization
free energy = -0.142850310554E+04 energy without entropy= -0.142855287602E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) :-0.8959615E-04 (-0.1315853E-03)
number of electron 692.0000057 magnetization
augmentation part 29.5180565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9225
0.9225
free energy = -0.142850319513E+04 energy without entropy= -0.142855305475E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 940
total energy-change (2. order) : 0.1248321E-04 (-0.5031510E-05)
number of electron 692.0000057 magnetization
augmentation part 29.5178549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2992
1.0784 1.5200
free energy = -0.142850318265E+04 energy without entropy= -0.142855301579E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 724
total energy-change (2. order) : 0.1345477E-05 (-0.2537531E-05)
number of electron 692.0000057 magnetization
augmentation part 29.5178549 magnetization
free energy = -0.142850318131E+04 energy without entropy= -0.142855306064E+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 -57.1238 2 -55.2103 3 -55.2304 4 -57.1491 5 -55.0751
6 -55.2764 7 -55.2912 8 -55.1777 9 -57.2136 10 -57.2360
11 -55.3201 12 -54.4039 13 -54.2868 14 -55.8365 15 -54.3412
16 -54.4582 17 -55.6520 18 -54.2335 19 -54.3339 20 -55.3760
21 -54.3893 22 -54.2257 23 -57.4031 24 -55.5106 25 -55.5065
26 -57.4434 27 -55.4127 28 -55.5178 29 -55.4837 30 -55.3342
31 -57.3845 32 -57.4295 33 -55.3076 34 -54.1077 35 -54.0630
36 -55.4214 37 -53.8708 38 -54.1328 39 -55.5665 40 -54.1335
41 -54.2991 42 -55.2453 43 -54.2591 44 -54.1200 45 -57.2902
46 -55.3163 47 -55.3980 48 -57.2887 49 -55.2666 50 -55.4694
51 -55.2384 52 -55.1849 53 -56.9305 54 -57.4816 55 -55.3612
56 -54.1951 57 -54.2831 58 -55.6895 59 -54.1665 60 -54.2612
61 -55.9687 62 -54.3731 63 -54.5461 64 -55.3881 65 -54.6547
66 -54.4981 67 -57.1994 68 -55.3735 69 -55.3755 70 -57.2674
71 -55.2178 72 -55.3210 73 -55.3653 74 -55.2970 75 -57.3070
76 -57.1614 77 -55.2913 78 -54.1553 79 -54.2128 80 -55.7381
81 -54.1213 82 -54.1714 83 -56.4384 84 -55.0199 85 -55.0201
86 -56.0349 87 -55.1688 88 -54.6088 89 -57.8597 90 -55.5902
91 -55.5966 92 -57.7068 93 -55.4030 94 -55.4313 95 -55.4137
96 -55.3911 97 -57.3375 98 -57.2840 99 -55.4375 100 -54.5329
101 -54.4199 102 -55.8481 103 -54.3017 104 -54.5098 105 -55.4468
106 -53.7755 107 -53.8375 108 -53.6411 109 -53.9675 110 -54.0337
111 -70.2529 112 -70.5965 113 -70.8936 114 -70.8567 115 -70.6782
116 -70.5576 117 -70.5817 118 -70.6843 119 -71.1730 120 -70.7812
121 -77.2416 122 -75.8212 123 -75.7952 124 -75.9179 125 -75.9771
126 -76.8537 127 -76.0805 128 -76.1689 129 -76.1311 130 -76.1369
131 -77.3002 132 -76.0719 133 -75.9285 134 -75.5161 135 -75.7415
136 -77.1808 137 -75.8326 138 -76.0066 139 -75.9957 140 -75.8726
141 -77.1068 142 -76.6770 143 -76.4289 144 -76.0516 145 -75.9707
146 -37.9374 147 -38.0885 148 -37.5933 149 -37.6056 150 -37.7259
151 -37.7373 152 -37.4627 153 -37.4861 154 -37.7316 155 -37.6299
156 -38.3943 157 -38.2010 158 -37.2693 159 -37.4040 160 -36.9454
161 -37.2716 162 -37.3241 163 -37.4086 164 -37.5695 165 -37.4286
166 -38.2768 167 -38.1037 168 -37.2342 169 -37.7055 170 -37.3983
171 -37.4232 172 -37.6099 173 -37.7101 174 -38.0218 175 -37.8531
176 -38.1642 177 -38.2519 178 -37.2559 179 -37.6609 180 -37.3539
181 -37.1841 182 -37.8495 183 -38.0988 184 -38.1726 185 -37.7335
186 -38.3119 187 -38.3452 188 -37.6866 189 -37.7266 190 -37.5833
191 -37.7990 192 -36.8662 193 -37.0256 194 -37.3244 195 -37.5613
196 -39.8366 197 -36.8022
E-fermi : -0.3776 XC(G=0): -7.3697 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9646 2.00000
2 -22.6636 2.00000
3 -22.6606 2.00000
4 -22.6326 2.00000
5 -22.6152 2.00000
6 -22.5622 2.00000
7 -22.5200 2.00000
8 -22.5126 2.00000
9 -22.4426 2.00000
10 -22.4268 2.00000
11 -22.3843 2.00000
12 -22.3813 2.00000
13 -22.3351 2.00000
14 -22.2841 2.00000
15 -22.2112 2.00000
16 -22.0864 2.00000
17 -22.0720 2.00000
18 -21.9585 2.00000
19 -21.9151 2.00000
20 -21.8725 2.00000
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22 -21.8404 2.00000
23 -21.7812 2.00000
24 -21.7252 2.00000
25 -21.4763 2.00000
26 -20.2462 2.00000
27 -19.9513 2.00000
28 -19.8809 2.00000
29 -19.8484 2.00000
30 -19.7661 2.00000
31 -19.7294 2.00000
32 -19.7234 2.00000
33 -19.6922 2.00000
34 -19.6494 2.00000
35 -19.3696 2.00000
36 -18.1364 2.00000
37 -18.0948 2.00000
38 -17.9629 2.00000
39 -17.9262 2.00000
40 -17.7364 2.00000
41 -17.2578 2.00000
42 -17.1190 2.00000
43 -17.1003 2.00000
44 -16.9540 2.00000
45 -16.8869 2.00000
46 -16.8305 2.00000
47 -16.7488 2.00000
48 -16.6737 2.00000
49 -16.5783 2.00000
50 -16.3790 2.00000
51 -15.9998 2.00000
52 -15.9396 2.00000
53 -15.8472 2.00000
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55 -15.6033 2.00000
56 -15.3477 2.00000
57 -15.2461 2.00000
58 -15.2446 2.00000
59 -15.0651 2.00000
60 -14.9918 2.00000
61 -14.9733 2.00000
62 -14.7633 2.00000
63 -14.7278 2.00000
64 -14.7054 2.00000
65 -14.4082 2.00000
66 -14.3075 2.00000
67 -14.2810 2.00000
68 -14.2006 2.00000
69 -14.1773 2.00000
70 -14.1566 2.00000
71 -14.0658 2.00000
72 -14.0185 2.00000
73 -13.9750 2.00000
74 -13.9508 2.00000
75 -13.9129 2.00000
76 -13.8550 2.00000
77 -13.6899 2.00000
78 -13.6190 2.00000
79 -13.4703 2.00000
80 -13.3633 2.00000
81 -13.0254 2.00000
82 -12.9023 2.00000
83 -12.8601 2.00000
84 -12.7761 2.00000
85 -12.6439 2.00000
86 -12.5525 2.00000
87 -12.5403 2.00000
88 -12.4859 2.00000
89 -12.4260 2.00000
90 -12.2662 2.00000
91 -12.1501 2.00000
92 -11.9792 2.00000
93 -11.9586 2.00000
94 -11.7262 2.00000
95 -11.6977 2.00000
96 -11.6040 2.00000
97 -11.4386 2.00000
98 -11.4291 2.00000
99 -11.2969 2.00000
100 -11.1977 2.00000
101 -11.1561 2.00000
102 -11.0522 2.00000
103 -11.0233 2.00000
104 -10.9780 2.00000
105 -10.9528 2.00000
106 -10.8812 2.00000
107 -10.8187 2.00000
108 -10.6682 2.00000
109 -10.6323 2.00000
110 -10.5495 2.00000
111 -10.5247 2.00000
112 -10.5117 2.00000
113 -10.4007 2.00000
114 -10.3593 2.00000
115 -10.3134 2.00000
116 -10.2516 2.00000
117 -10.2452 2.00000
118 -10.1840 2.00000
119 -10.1647 2.00000
120 -10.0845 2.00000
121 -10.0324 2.00000
122 -9.9874 2.00000
123 -9.9001 2.00000
124 -9.7792 2.00000
125 -9.6929 2.00000
126 -9.5475 2.00000
127 -9.4472 2.00000
128 -9.3991 2.00000
129 -9.3046 2.00000
130 -9.1996 2.00000
131 -9.1558 2.00000
132 -9.0962 2.00000
133 -9.0733 2.00000
134 -9.0227 2.00000
135 -8.9322 2.00000
136 -8.8380 2.00000
137 -8.7991 2.00000
138 -8.7811 2.00000
139 -8.7704 2.00000
140 -8.6857 2.00000
141 -8.6762 2.00000
142 -8.4491 2.00000
143 -8.3829 2.00000
144 -8.3289 2.00000
145 -8.2637 2.00000
146 -8.1197 2.00000
147 -8.0841 2.00000
148 -8.0628 2.00000
149 -7.9921 2.00000
150 -7.8882 2.00000
151 -7.8437 2.00000
152 -7.8279 2.00000
153 -7.7793 2.00000
154 -7.7714 2.00000
155 -7.6957 2.00000
156 -7.6530 2.00000
157 -7.6105 2.00000
158 -7.5536 2.00000
159 -7.5084 2.00000
160 -7.4065 2.00000
161 -7.3687 2.00000
162 -7.3261 2.00000
163 -7.2767 2.00000
164 -7.1941 2.00000
165 -7.1740 2.00000
166 -7.1369 2.00000
167 -7.1223 2.00000
168 -7.1028 2.00000
169 -7.0947 2.00000
170 -7.0760 2.00000
171 -7.0335 2.00000
172 -7.0138 2.00000
173 -6.9973 2.00000
174 -6.9878 2.00000
175 -6.9456 2.00000
176 -6.9146 2.00000
177 -6.8923 2.00000
178 -6.8682 2.00000
179 -6.8361 2.00000
180 -6.8040 2.00000
181 -6.7909 2.00000
182 -6.7744 2.00000
183 -6.7283 2.00000
184 -6.7187 2.00000
185 -6.6653 2.00000
186 -6.6608 2.00000
187 -6.6382 2.00000
188 -6.6142 2.00000
189 -6.5669 2.00000
190 -6.5496 2.00000
191 -6.4969 2.00000
192 -6.4546 2.00000
193 -6.4367 2.00000
194 -6.4167 2.00000
195 -6.3769 2.00000
196 -6.3565 2.00000
197 -6.3538 2.00000
198 -6.3329 2.00000
199 -6.3127 2.00000
200 -6.2718 2.00000
201 -6.2467 2.00000
202 -6.2061 2.00000
203 -6.1746 2.00000
204 -6.1599 2.00000
205 -6.1255 2.00000
206 -6.1030 2.00000
207 -6.0834 2.00000
208 -6.0748 2.00000
209 -6.0288 2.00000
210 -6.0113 2.00000
211 -5.9836 2.00000
212 -5.9724 2.00000
213 -5.9289 2.00000
214 -5.9235 2.00000
215 -5.8953 2.00000
216 -5.8826 2.00000
217 -5.8670 2.00000
218 -5.8447 2.00000
219 -5.8300 2.00000
220 -5.8041 2.00000
221 -5.7744 2.00000
222 -5.7454 2.00000
223 -5.7348 2.00000
224 -5.6891 2.00000
225 -5.6691 2.00000
226 -5.6590 2.00000
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229 -5.5523 2.00000
230 -5.5297 2.00000
231 -5.5103 2.00000
232 -5.4973 2.00000
233 -5.4920 2.00000
234 -5.4403 2.00000
235 -5.4293 2.00000
236 -5.3738 2.00000
237 -5.3548 2.00000
238 -5.3318 2.00000
239 -5.3060 2.00000
240 -5.2838 2.00000
241 -5.2620 2.00000
242 -5.2341 2.00000
243 -5.2155 2.00000
244 -5.1850 2.00000
245 -5.1643 2.00000
246 -5.1555 2.00000
247 -5.0966 2.00000
248 -5.0767 2.00000
249 -5.0717 2.00000
250 -5.0496 2.00000
251 -5.0341 2.00000
252 -4.9867 2.00000
253 -4.9531 2.00000
254 -4.9432 2.00000
255 -4.9157 2.00000
256 -4.8946 2.00000
257 -4.8293 2.00000
258 -4.8165 2.00000
259 -4.7975 2.00000
260 -4.7621 2.00000
261 -4.7455 2.00000
262 -4.7132 2.00000
263 -4.6717 2.00000
264 -4.6204 2.00000
265 -4.6060 2.00000
266 -4.5403 2.00000
267 -4.4690 2.00000
268 -4.3792 2.00000
269 -4.3177 2.00000
270 -4.2956 2.00000
271 -4.2728 2.00000
272 -4.1273 2.00000
273 -4.1220 2.00000
274 -4.0909 2.00000
275 -4.0601 2.00000
276 -3.9693 2.00000
277 -3.9683 2.00000
278 -3.8495 2.00000
279 -3.7937 2.00000
280 -3.6871 2.00000
281 -3.5916 2.00000
282 -3.5503 2.00000
283 -3.4314 2.00000
284 -3.4251 2.00000
285 -3.4025 2.00000
286 -3.3833 2.00000
287 -3.2448 2.00000
288 -3.1146 2.00000
289 -3.0397 2.00000
290 -2.9648 2.00000
291 -2.9100 2.00000
292 -2.8849 2.00000
293 -2.8546 2.00000
294 -2.8491 2.00000
295 -2.8271 2.00000
296 -2.7922 2.00000
297 -2.7627 2.00000
298 -2.7324 2.00000
299 -2.7192 2.00000
300 -2.6607 2.00000
301 -2.6147 2.00000
302 -2.6043 2.00000
303 -2.5793 2.00000
304 -2.5361 2.00000
305 -2.4921 2.00000
306 -2.4715 2.00000
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308 -2.3679 2.00000
309 -2.3526 2.00000
310 -2.3480 2.00000
311 -2.3324 2.00000
312 -2.2968 2.00000
313 -2.2784 2.00000
314 -2.2651 2.00000
315 -2.2106 2.00000
316 -2.1950 2.00000
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337 -1.4325 2.00000
338 -1.3884 2.00000
339 -1.3604 2.00000
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341 -1.1861 2.00000
342 -0.8647 2.00307
343 -0.6946 2.04748
344 -0.6242 2.07089
345 -0.5370 1.97865
346 -0.5121 1.89991
347 0.5103 -0.00000
348 0.6110 -0.00000
349 0.8063 -0.00000
350 0.8680 -0.00000
351 1.0437 -0.00000
352 1.1702 -0.00000
353 1.6236 -0.00000
354 1.6494 -0.00000
355 1.7987 -0.00000
356 1.8210 -0.00000
357 1.8684 -0.00000
358 1.9365 -0.00000
359 1.9551 -0.00000
360 2.1359 -0.00000
361 2.2013 -0.00000
362 2.7032 -0.00000
363 2.9416 -0.00000
364 3.0408 -0.00000
365 3.0556 -0.00000
366 3.1020 -0.00000
367 3.1932 -0.00000
368 3.2236 -0.00000
369 3.2484 -0.00000
370 3.3304 -0.00000
371 3.3402 -0.00000
372 3.3841 -0.00000
373 3.4087 -0.00000
374 3.5064 -0.00000
375 3.5728 -0.00000
376 3.5777 -0.00000
377 3.6170 -0.00000
378 3.6367 -0.00000
379 3.7174 -0.00000
380 3.8040 -0.00000
381 3.8420 -0.00000
382 4.0147 -0.00000
383 4.0952 -0.00000
384 4.2009 -0.00000
385 4.4251 -0.00000
386 4.5860 -0.00000
387 4.6280 -0.00000
388 4.6627 -0.00000
389 4.6828 -0.00000
390 4.6962 -0.00000
391 4.7535 -0.00000
392 4.7905 -0.00000
393 4.8304 -0.00000
394 4.8513 -0.00000
395 4.9007 -0.00000
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401 5.0767 0.00000
402 5.1200 0.00000
403 5.1280 0.00000
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412 5.7017 0.00000
413 5.7376 0.00000
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420 6.2084 0.00000
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422 6.3108 0.00000
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425 6.3996 0.00000
426 6.4648 0.00000
427 6.5443 0.00000
428 6.6012 0.00000
429 6.6277 0.00000
430 6.7057 0.00000
431 6.7372 0.00000
432 6.7531 0.00000
433 6.7670 0.00000
434 6.8163 0.00000
435 6.8272 0.00000
436 6.8852 0.00000
437 6.9160 0.00000
438 6.9479 0.00000
439 6.9672 0.00000
440 7.0329 0.00000
441 7.0388 0.00000
442 7.0655 0.00000
443 7.1123 0.00000
444 7.1693 0.00000
445 7.1855 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 -4.303 0.005 -0.003 8.420 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.398 -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 8.398 -0.004 0.013 -18.576 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.567
total augmentation occupancy for first ion, spin component: 1
9.149 -4.371 -0.450 -0.026 -0.314 -0.105 -0.003 -0.070
-4.371 2.240 0.285 0.049 0.241 0.067 0.002 0.046
-0.450 0.285 1.886 -0.202 0.248 0.204 -0.039 0.035
-0.026 0.049 -0.202 1.400 0.208 -0.040 0.119 0.027
-0.314 0.241 0.248 0.208 1.532 0.035 0.027 0.131
-0.105 0.067 0.204 -0.040 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 0.046 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 -3799.86067 80.26105 -2992.44940 -179.68310 2245.01444 1109.87546
Hartree 6006.22651 9651.37114 6509.33043 -309.80071 1152.06529 204.42665
E(xc) -2772.88745 -2774.79328 -2772.57418 1.01856 5.68877 4.85565
Local -10840.95488-18458.03179-12209.76033 516.99513 -3327.87883 -1235.47591
n-local -1260.31859 -1259.28840 -1258.41912 -8.26233 -0.35990 -5.10572
augment 137.04418 139.30386 140.77903 -0.37141 2.33747 0.26352
Kinetic 11611.39776 11706.91374 11666.12107 -17.23434 -75.22662 -74.71166
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.0540538 -13.9646046 -16.6734178 2.6618038 1.6406253 4.1279898
in kB -12.4889636 -9.1530884 -10.9285777 1.7446770 1.0753465 2.7056874
external PRESSURE = -10.8568765 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 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 -0.033676850 0.000000000 0.074235440 0.000185589
0.000000000 -0.033676850 13.470739210 0.000000000 0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.894E+01 0.436E+01 0.605E+02 -.172E-11 -.970E-12 -.988E-12 -.899E+01 -.443E+01 -.604E+02 0.125E-01 0.875E-03 0.120E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59987 5.96387 11.85046 -0.004444 -0.011749 0.008925
0.29596 6.65860 12.44717 -0.002486 -0.010757 0.001254
0.38542 7.93248 11.86881 -0.019699 -0.015806 -0.010186
12.77543 8.04958 10.83896 0.005693 -0.014949 0.016519
1.30942 8.87406 12.30449 0.002939 0.003122 -0.007967
2.12003 8.45421 13.35213 0.014526 0.011631 -0.010201
2.04438 7.20432 0.44076 0.015775 0.012110 -0.007099
1.13540 6.25443 -0.00515 0.004084 -0.013379 0.006386
2.89735 7.17027 1.65523 -0.012722 -0.003925 -0.015831
3.01624 9.31441 0.72239 -0.002726 -0.010607 -0.023626
3.65992 9.05805 3.08611 -0.002113 0.003955 0.036790
4.59285 10.08254 3.22669 0.000758 -0.000153 -0.007540
4.67723 10.79297 4.42437 -0.004824 0.004278 0.020466
3.82356 10.45477 5.47273 0.003494 -0.011485 -0.013908
2.89544 9.41469 5.34031 -0.003915 0.005753 0.014287
2.81340 8.71644 4.15067 -0.004545 -0.008940 -0.016387
4.46568 12.25164 6.98676 0.017667 0.015065 0.017055
5.85389 12.35229 7.01549 0.002334 -0.006696 0.003263
6.43603 0.01138 7.61948 0.010078 -0.004841 -0.003514
5.62482 1.01832 8.14304 -0.019890 -0.015524 -0.011703
4.23211 0.92543 8.06937 -0.003683 0.009378 -0.000164
3.65752 13.27416 7.46877 -0.018365 0.002216 0.007962
7.17983 2.03796 9.83535 -0.000320 0.022787 0.005581
7.29848 3.40593 10.40569 -0.008370 0.000982 -0.006564
6.33911 4.22008 9.79556 0.001748 -0.012245 -0.001343
5.65396 3.42520 8.75697 0.010237 0.014810 0.009585
6.13256 5.54943 10.14602 0.002403 0.012209 0.004237
7.00708 6.02968 11.11119 0.013438 0.021281 0.024906
7.98673 5.22384 11.69666 -0.002466 0.024825 0.011118
8.15840 3.87996 11.38854 0.004221 0.002179 0.013693
8.84031 6.07720 12.54833 -0.013732 -0.002921 -0.005604
7.20067 7.42196 11.59378 -0.000774 -0.009354 -0.011033
9.26245 8.53423 12.53298 -0.021194 0.001915 -0.012429
10.26687 8.50678 0.03330 0.000917 -0.004588 0.010928
11.25730 9.47789 0.06000 0.016546 0.009769 -0.001922
11.22561 10.49740 12.62031 0.025145 0.004507 0.003940
10.18884 10.60407 11.69512 0.000403 0.012015 -0.022681
9.20811 9.62028 11.64457 -0.010026 -0.003344 -0.008727
12.58140 11.97255 0.39325 0.008780 -0.005114 -0.003495
0.45056 12.10345 0.76836 -0.006850 0.001222 -0.010078
0.76865 12.49777 2.07345 0.013933 -0.008732 -0.018220
13.20761 12.79308 2.96514 -0.001683 -0.004757 -0.019052
11.87356 12.77015 2.53645 -0.004864 -0.001511 -0.013112
11.55503 12.34551 1.26356 -0.007543 0.001261 -0.023774
12.55686 12.30430 5.25623 -0.000078 -0.005584 0.022998
12.61109 13.01706 6.53622 -0.020235 -0.015251 -0.002497
0.19318 0.46787 6.50482 -0.019317 -0.022552 -0.004504
0.67440 0.52250 5.08062 -0.019347 -0.013989 0.016272
0.61342 1.15491 7.63950 0.005065 -0.005981 -0.005297
13.31699 0.94359 8.78827 0.001342 -0.009822 -0.012912
12.15286 0.17993 8.76316 0.016122 0.007238 0.010104
11.78724 12.87041 7.64037 0.001289 0.005393 -0.006539
11.45860 0.28225 10.05804 0.012117 -0.002446 -0.021799
0.04800 1.46838 10.20038 -0.013046 0.024979 -0.013867
11.92484 1.44386 12.21362 -0.016302 0.009259 0.009474
10.57439 1.45506 12.61108 0.002945 -0.001830 -0.004923
10.21009 1.92974 0.41068 -0.002036 -0.003392 0.000361
11.18356 2.39227 1.29758 0.008173 -0.004705 -0.009421
12.52841 2.36177 0.92302 0.008169 0.000635 0.005457
12.90062 1.86167 13.13678 0.015232 0.007101 0.008926
9.78819 3.37736 3.05464 -0.006487 0.009854 0.002109
8.84201 4.02325 2.25118 0.015465 -0.008355 -0.012048
7.77426 4.70241 2.84195 -0.001979 -0.005771 -0.011478
7.64398 4.73993 4.22751 -0.009041 -0.004899 0.011377
8.58653 4.07999 5.02848 -0.009635 -0.004218 0.007651
9.64751 3.39649 4.44992 0.012355 -0.006601 0.005886
5.41027 5.36252 5.39133 -0.012700 -0.024470 -0.016657
5.13556 6.50222 6.33644 -0.005071 -0.002141 -0.002982
6.24402 7.35776 6.32573 -0.010330 -0.022611 -0.019017
7.18613 6.87052 5.29689 -0.004438 0.001899 0.007287
6.39225 8.43618 7.19271 -0.002051 -0.004503 -0.008003
5.32280 8.63964 8.05185 -0.001670 0.000723 0.001302
4.16909 7.85407 8.01226 0.001540 0.014296 0.011983
4.04278 6.75118 7.16602 -0.010883 0.008659 0.007809
3.16710 8.47739 8.92186 -0.008948 -0.022918 -0.010684
5.12529 9.73784 9.02479 0.009157 0.017381 0.023424
3.06159 10.76498 9.99041 -0.025747 0.020227 0.014453
1.69804 10.91789 9.71734 -0.011963 0.015844 0.008081
1.02867 12.08774 10.06638 -0.012763 0.017442 -0.003284
1.73276 13.16885 10.60435 0.017669 -0.000558 0.009183
3.06277 12.97193 10.99317 -0.009192 0.012037 -0.000479
3.72049 11.77430 10.71270 -0.006872 0.020199 0.011774
1.49244 3.62197 10.04565 -0.007951 -0.001517 0.005783
0.09206 3.04387 10.19769 0.003330 0.012902 0.030940
12.56769 3.57118 9.20788 0.010595 0.011790 -0.013323
12.96549 4.28756 8.12951 -0.011931 -0.001500 0.005977
0.90443 4.51187 7.85390 -0.015563 -0.003366 0.006177
1.85947 4.16702 8.74732 -0.009098 -0.009040 0.004521
11.07643 5.85387 7.91312 0.000961 0.000533 0.012511
10.86967 6.98090 6.99644 0.002313 0.008363 -0.016328
11.51667 6.69557 5.78516 0.008044 0.018677 -0.030962
12.30589 5.45215 5.97480 0.014440 -0.025001 0.000922
11.39398 7.52245 4.66944 -0.008507 0.001498 -0.002383
10.63436 8.66941 4.87974 -0.005844 -0.001213 0.012578
10.10993 9.00196 6.13073 -0.009601 -0.015230 0.040246
10.18660 8.16507 7.23340 -0.003934 -0.004117 0.004685
9.33265 10.25046 6.00527 -0.002831 0.010785 -0.008347
10.10214 9.65459 3.89933 -0.005518 -0.000002 -0.002133
8.61609 11.68387 4.11775 -0.012971 -0.005678 -0.005294
7.82170 11.57316 2.97122 -0.005781 0.010949 0.011015
7.02771 12.64495 2.55803 0.012529 -0.006355 0.013873
7.03006 0.36210 3.33748 0.012479 0.000872 0.018848
7.86975 0.48648 4.45051 0.010889 -0.014881 0.004820
8.66330 12.89593 4.81850 -0.016740 0.017204 -0.000780
5.58245 1.72406 1.93958 -0.005624 0.006478 0.011224
4.39337 2.45199 2.04370 -0.000609 -0.002181 -0.002531
3.75271 2.86617 0.87796 0.008297 -0.005040 0.019990
4.27968 2.51657 13.09294 -0.003278 0.000186 -0.003097
5.46421 1.78484 13.01258 0.005486 -0.007513 0.017579
6.13492 1.41225 0.69536 -0.004767 -0.003144 0.003616
12.06047 6.85549 10.93455 -0.000807 0.016907 -0.001944
3.39854 8.48638 1.81269 0.013941 -0.004372 -0.011492
6.18596 2.12653 8.82672 0.018669 -0.000921 0.005516
8.40328 7.41481 12.34416 -0.004899 -0.021323 0.010118
13.38750 13.00203 4.36218 0.035827 0.023811 -0.002356
12.28372 1.02787 10.89957 -0.026926 -0.005512 0.001935
6.71956 5.61681 4.88140 -0.009881 0.017316 0.000520
3.76736 9.64381 9.45896 0.017530 -0.007960 0.003782
12.04768 5.01978 7.32213 0.005760 0.006010 -0.001836
9.30988 10.56485 4.64194 -0.013779 0.004500 -0.006979
3.78477 11.07833 6.69358 -0.006045 -0.024176 0.010882
12.17449 4.84332 12.09882 -0.031439 -0.053079 0.006678
12.53232 8.95541 10.05475 -0.000634 0.022724 -0.024919
3.09754 6.23987 2.42061 -0.001086 -0.029158 0.014140
3.32383 10.48718 0.58214 0.015517 0.034448 0.013283
12.25512 11.44039 12.60938 0.032347 0.024496 0.016957
7.76213 1.02376 10.17765 0.002578 -0.035116 0.004644
4.79904 3.80302 7.96777 -0.022278 0.005279 -0.028974
9.75832 5.71299 13.26507 0.018819 0.020650 0.024443
6.48726 8.39055 11.38076 -0.007366 0.038020 -0.004933
10.93649 2.76410 2.60988 0.012324 -0.001246 -0.004111
11.94776 11.27025 5.01721 -0.001828 -0.011066 -0.028309
1.50136 1.25989 4.57682 0.013812 0.004431 -0.000887
10.35067 13.28665 10.27621 0.010710 -0.004581 -0.009710
2.25511 3.69254 11.01590 0.015907 -0.000884 -0.009702
1.23365 0.98915 10.83846 0.014131 -0.013342 -0.001855
4.71004 4.41343 5.10532 0.010717 -0.005352 -0.009289
8.18055 7.43034 4.85581 -0.013830 -0.011167 -0.005123
2.02808 8.07607 9.13302 0.012686 0.002229 0.002720
5.93916 10.57747 9.36383 -0.036667 -0.006748 0.000203
6.20131 1.43448 3.14436 0.011808 -0.015566 -0.023119
10.52215 5.64521 8.99147 -0.006927 0.015304 -0.028728
13.05871 4.88999 5.19887 -0.011661 0.005439 0.011748
8.77655 10.86870 6.90992 0.003301 -0.003855 -0.008562
10.24444 9.67648 2.69137 0.011477 -0.019613 0.039071
1.35097 9.88131 11.89523 0.014384 -0.005629 0.012970
1.04124 5.26890 0.45111 -0.016400 -0.009833 -0.009591
5.22755 10.35477 2.38584 -0.006829 -0.005145 0.007699
5.38503 11.61433 4.51774 -0.000743 0.002890 0.017590
2.21799 9.19611 6.16697 0.013914 0.007762 -0.011520
2.07259 7.92522 4.03675 0.006921 0.005504 -0.017316
6.49781 11.54657 6.67087 -0.007365 -0.010976 -0.002730
7.52002 0.06928 7.70674 -0.013226 0.000003 0.004071
3.60785 1.70802 8.49433 0.013607 0.003271 0.004383
2.57973 13.13037 7.46214 0.014924 0.001386 0.000925
5.37116 6.16831 9.67416 0.003244 0.003030 -0.003362
8.93654 3.27110 11.84920 -0.004322 0.005722 0.004461
10.28867 7.69661 0.75440 0.000565 0.013902 -0.005902
12.03250 9.43116 0.82266 0.018753 0.016743 0.001612
10.14527 11.45386 11.01617 0.008407 -0.008991 0.001315
8.40483 9.71113 10.91481 -0.009696 -0.015482 -0.006410
1.24786 11.84564 0.07131 -0.000414 0.000114 0.001871
1.81129 12.53024 2.39209 -0.011613 0.000130 0.004673
11.07558 13.06024 3.21922 0.004378 0.001417 0.007670
10.51523 12.27537 0.94601 0.017405 0.003767 0.001320
1.47656 1.81764 7.60569 0.007118 0.004531 0.022596
10.92436 12.20270 7.67500 0.007266 -0.002028 -0.024562
9.80703 1.08410 11.93388 0.010170 0.000468 -0.000157
9.16212 1.88972 0.70736 0.013346 -0.001376 -0.003589
13.28755 2.67905 1.63965 -0.004038 0.000528 0.007654
0.48786 1.82451 12.88060 -0.008142 -0.000691 0.000293
8.97286 4.06378 1.17340 0.013248 -0.003387 -0.006509
7.05768 5.23889 2.21793 0.002146 -0.003686 0.005463
8.49653 4.12549 6.11622 -0.016526 0.009534 -0.001280
10.39631 2.89074 5.06218 -0.006812 0.008851 -0.011732
7.26645 9.08660 7.19885 -0.007767 0.011694 0.012361
3.14716 6.13419 7.15108 0.004478 -0.011179 -0.013642
1.12296 10.11660 9.26103 0.000643 -0.007014 -0.000878
13.42969 12.11077 9.90585 0.008095 0.001099 -0.004157
3.59306 0.30298 11.54108 -0.007241 0.012692 0.000531
4.76088 11.65421 11.00444 -0.024521 0.007879 0.000014
13.22966 3.34135 11.20877 0.011814 0.017699 -0.035792
11.51150 3.40401 9.41257 -0.017116 0.000041 -0.003004
1.17793 4.99105 6.91393 0.004370 0.002369 -0.013718
2.91165 4.38256 8.56898 0.017967 0.000858 -0.006150
11.82890 7.27677 3.69991 0.006250 -0.024143 0.012194
9.73579 8.40725 8.19649 -0.005674 0.020881 -0.015477
7.80046 10.63503 2.41774 -0.007208 -0.009348 -0.005264
6.37200 12.53226 1.69553 0.015277 -0.016968 0.001631
7.85555 1.42294 5.00409 0.005160 0.005039 0.003307
9.29468 12.98901 5.70022 -0.012568 0.013909 -0.000894
4.00361 2.69737 3.03251 0.000256 0.005162 0.006382
2.83217 3.44746 0.95361 0.010863 0.002593 0.014670
5.88343 1.51010 12.04477 0.007083 -0.005161 -0.006564
7.07163 0.86204 0.61939 0.005551 -0.006220 -0.011239
11.27552 6.60547 10.32508 -0.008630 -0.012164 -0.002808
3.76168 2.84480 12.19321 0.004230 -0.009483 0.012397
-----------------------------------------------------------------------------------
total drift: -0.035117 -0.073890 0.037922
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5031813056 eV
energy without entropy= -1428.5530606427 energy(sigma->0) = -1428.51980775
d Force = 0.2548432E-03[-0.897E-05, 0.519E-03] d Energy = 0.2641005E-03-0.926E-05
d Force = 0.1942563E+00[ 0.193E+00, 0.195E+00] d Ewald = 0.1942565E+00-0.189E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.8456040E-03 (-0.1144232E-01)
number of electron 692.0000056 magnetization
augmentation part 29.5174252 magnetization
free energy = -0.142850402825E+04 energy without entropy= -0.142855381983E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.2200238E-03 (-0.2879631E-03)
number of electron 692.0000056 magnetization
augmentation part 29.5169262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9158
0.9158
free energy = -0.142850424828E+04 energy without entropy= -0.142855397727E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.1499327E-04 (-0.1047477E-04)
number of electron 692.0000056 magnetization
augmentation part 29.5169934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3200
1.0076 1.6323
free energy = -0.142850423329E+04 energy without entropy= -0.142855399935E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) : 0.2008339E-05 (-0.3455492E-05)
number of electron 692.0000056 magnetization
augmentation part 29.5169934 magnetization
free energy = -0.142850423128E+04 energy without entropy= -0.142855394628E+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 -57.1253 2 -55.2124 3 -55.2323 4 -57.1487 5 -55.0766
6 -55.2782 7 -55.2927 8 -55.1790 9 -57.2127 10 -57.2347
11 -55.3202 12 -54.4039 13 -54.2869 14 -55.8355 15 -54.3405
16 -54.4582 17 -55.6527 18 -54.2356 19 -54.3354 20 -55.3780
21 -54.3912 22 -54.2277 23 -57.4021 24 -55.5125 25 -55.5081
26 -57.4438 27 -55.4145 28 -55.5194 29 -55.4855 30 -55.3360
31 -57.3841 32 -57.4302 33 -55.3083 34 -54.1073 35 -54.0634
36 -55.4232 37 -53.8712 38 -54.1330 39 -55.5677 40 -54.1329
41 -54.2983 42 -55.2454 43 -54.2596 44 -54.1198 45 -57.2912
46 -55.3175 47 -55.3990 48 -57.2854 49 -55.2679 50 -55.4705
51 -55.2390 52 -55.1857 53 -56.9300 54 -57.4817 55 -55.3618
56 -54.1953 57 -54.2833 58 -55.6897 59 -54.1670 60 -54.2617
61 -55.9682 62 -54.3733 63 -54.5460 64 -55.3879 65 -54.6547
66 -54.4978 67 -57.1995 68 -55.3727 69 -55.3750 70 -57.2673
71 -55.2178 72 -55.3202 73 -55.3645 74 -55.2968 75 -57.3067
76 -57.1593 77 -55.2905 78 -54.1558 79 -54.2127 80 -55.7377
81 -54.1210 82 -54.1710 83 -56.4376 84 -55.0203 85 -55.0211
86 -56.0357 87 -55.1692 88 -54.6093 89 -57.8617 90 -55.5892
91 -55.5957 92 -57.7075 93 -55.4018 94 -55.4305 95 -55.4129
96 -55.3898 97 -57.3369 98 -57.2844 99 -55.4372 100 -54.5336
101 -54.4196 102 -55.8475 103 -54.3021 104 -54.5105 105 -55.4453
106 -53.7743 107 -53.8370 108 -53.6396 109 -53.9672 110 -54.0324
111 -70.2542 112 -70.5938 113 -70.8933 114 -70.8581 115 -70.6768
116 -70.5569 117 -70.5814 118 -70.6802 119 -71.1745 120 -70.7806
121 -77.2379 122 -75.8206 123 -75.7946 124 -75.9184 125 -75.9736
126 -76.8563 127 -76.0777 128 -76.1683 129 -76.1291 130 -76.1361
131 -77.2978 132 -76.0712 133 -75.9243 134 -75.5156 135 -75.7404
136 -77.1776 137 -75.8325 138 -76.0085 139 -75.9981 140 -75.8718
141 -77.1034 142 -76.6826 143 -76.4289 144 -76.0486 145 -75.9745
146 -37.9403 147 -38.0925 148 -37.5943 149 -37.6047 150 -37.7283
151 -37.7404 152 -37.4634 153 -37.4886 154 -37.7345 155 -37.6348
156 -38.3937 157 -38.2026 158 -37.2720 159 -37.4067 160 -36.9502
161 -37.2744 162 -37.3226 163 -37.4090 164 -37.5678 165 -37.4318
166 -38.2768 167 -38.1021 168 -37.2349 169 -37.7057 170 -37.3990
171 -37.4253 172 -37.6122 173 -37.7104 174 -38.0243 175 -37.8576
176 -38.1613 177 -38.2504 178 -37.2536 179 -37.6630 180 -37.3537
181 -37.1846 182 -37.8601 183 -38.0959 184 -38.1683 185 -37.7313
186 -38.3131 187 -38.3476 188 -37.6840 189 -37.7238 190 -37.5824
191 -37.7974 192 -36.8654 193 -37.0248 194 -37.3220 195 -37.5596
196 -39.8368 197 -36.8041
E-fermi : -0.3768 XC(G=0): -7.3697 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9705 2.00000
2 -22.6565 2.00000
3 -22.6544 2.00000
4 -22.6285 2.00000
5 -22.6115 2.00000
6 -22.5607 2.00000
7 -22.5182 2.00000
8 -22.5110 2.00000
9 -22.4471 2.00000
10 -22.4244 2.00000
11 -22.3867 2.00000
12 -22.3782 2.00000
13 -22.3374 2.00000
14 -22.2888 2.00000
15 -22.2089 2.00000
16 -22.0810 2.00000
17 -22.0684 2.00000
18 -21.9604 2.00000
19 -21.9106 2.00000
20 -21.8688 2.00000
21 -21.8659 2.00000
22 -21.8429 2.00000
23 -21.7815 2.00000
24 -21.7215 2.00000
25 -21.4751 2.00000
26 -20.2491 2.00000
27 -19.9487 2.00000
28 -19.8819 2.00000
29 -19.8474 2.00000
30 -19.7636 2.00000
31 -19.7267 2.00000
32 -19.7188 2.00000
33 -19.6924 2.00000
34 -19.6468 2.00000
35 -19.3699 2.00000
36 -18.1362 2.00000
37 -18.0947 2.00000
38 -17.9636 2.00000
39 -17.9232 2.00000
40 -17.7372 2.00000
41 -17.2582 2.00000
42 -17.1186 2.00000
43 -17.1011 2.00000
44 -16.9543 2.00000
45 -16.8871 2.00000
46 -16.8307 2.00000
47 -16.7482 2.00000
48 -16.6734 2.00000
49 -16.5785 2.00000
50 -16.3779 2.00000
51 -15.9987 2.00000
52 -15.9406 2.00000
53 -15.8465 2.00000
54 -15.7376 2.00000
55 -15.6045 2.00000
56 -15.3478 2.00000
57 -15.2463 2.00000
58 -15.2445 2.00000
59 -15.0623 2.00000
60 -14.9931 2.00000
61 -14.9742 2.00000
62 -14.7623 2.00000
63 -14.7276 2.00000
64 -14.7046 2.00000
65 -14.4071 2.00000
66 -14.3077 2.00000
67 -14.2813 2.00000
68 -14.2015 2.00000
69 -14.1771 2.00000
70 -14.1567 2.00000
71 -14.0673 2.00000
72 -14.0189 2.00000
73 -13.9752 2.00000
74 -13.9513 2.00000
75 -13.9128 2.00000
76 -13.8550 2.00000
77 -13.6900 2.00000
78 -13.6185 2.00000
79 -13.4698 2.00000
80 -13.3627 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 -3799.56415 78.71668 -2992.40687 -178.69893 2245.29789 1109.77575
Hartree 6006.07050 9650.65405 6509.16161 -309.63848 1152.02714 204.36389
E(xc) -2772.87466 -2774.78291 -2772.56141 1.02282 5.69408 4.85555
Local -10841.02757-18455.96091-12209.56655 516.02688 -3328.01031 -1235.33826
n-local -1260.28535 -1259.23247 -1258.41502 -8.25650 -0.32799 -5.09257
augment 137.04107 139.30750 140.77687 -0.37526 2.33131 0.26484
Kinetic 11611.28539 11706.81304 11666.08513 -17.44484 -75.68054 -74.76780
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.0556977 -14.1859405 -16.6271523 2.6356923 1.3315804 4.0613908
in kB -12.4900410 -9.2981628 -10.8982530 1.7275623 0.8727833 2.6620352
external PRESSURE = -10.8954856 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 0.000000000 0.074234976 0.000000000 0.000000000
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0.000000000 -0.033676850 13.470739210 0.000000000 0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.407E+02 -.273E+02 0.347E+02 -.451E+02 0.279E+02 -.387E+02 0.439E+01 -.596E+00 0.392E+01 -.497E-03 0.237E-04 -.303E-03
-.563E+02 0.193E+01 0.158E+02 0.606E+02 -.329E+01 -.195E+02 -.433E+01 0.137E+01 0.370E+01 0.118E-02 -.883E-04 -.192E-03
-.712E+02 -.901E+01 -.118E+02 0.767E+02 0.920E+01 0.135E+02 -.561E+01 -.187E+00 -.167E+01 0.106E-02 0.111E-03 -.823E-04
0.454E+02 -.284E+02 -.234E+02 -.497E+02 0.299E+02 0.270E+02 0.432E+01 -.154E+01 -.357E+01 -.134E-02 -.461E-04 0.509E-03
0.752E+02 -.223E+01 0.945E+01 -.808E+02 0.185E+01 -.111E+02 0.559E+01 0.384E+00 0.167E+01 -.154E-02 0.284E-03 0.814E-03
-.519E+02 -.366E+02 0.302E+02 0.566E+02 0.402E+02 -.304E+02 -.468E+01 -.362E+01 0.276E+00 0.212E-03 0.191E-03 0.136E-03
0.480E+02 0.328E+02 -.631E+01 -.527E+02 -.364E+02 0.653E+01 0.468E+01 0.361E+01 -.247E+00 -.140E-03 0.756E-04 -.320E-03
0.656E+02 0.176E+02 0.125E+02 -.698E+02 -.198E+02 -.163E+02 0.417E+01 0.216E+01 0.376E+01 -.789E-03 0.491E-03 0.549E-05
0.654E+02 0.125E+02 -.857E+01 -.709E+02 -.127E+02 0.101E+02 0.556E+01 0.240E+00 -.156E+01 -.113E-02 0.155E-03 0.344E-03
-.622E+02 -.321E+02 -.494E+02 0.662E+02 0.338E+02 0.532E+02 -.403E+01 -.167E+01 -.384E+01 0.322E-03 0.613E-03 -.308E-03
-.709E+02 -.843E+01 -.317E+02 0.766E+02 0.819E+01 0.303E+02 -.576E+01 0.232E+00 0.135E+01 0.754E-03 0.815E-03 -.132E-03
0.113E+02 -.744E+01 0.424E+02 -.106E+02 0.776E+01 -.483E+02 -.759E+00 -.321E+00 0.589E+01 -.815E-03 -.724E-04 0.311E-04
0.483E+02 -.339E+02 0.473E+02 -.521E+02 0.368E+02 -.506E+02 0.384E+01 -.284E+01 0.331E+01 -.537E-03 -.352E-03 -.655E-04
-.159E+01 0.146E+02 -.595E+02 0.111E+01 -.144E+02 0.652E+02 0.468E+00 -.220E+00 -.569E+01 -.121E-03 -.273E-03 0.694E-04
-.373E+02 0.289E+02 -.384E+02 0.413E+02 -.316E+02 0.415E+02 -.398E+01 0.268E+01 -.319E+01 -.291E-03 -.138E-03 0.477E-03
-.403E+02 -.251E+02 -.965E+01 0.450E+02 0.287E+02 0.974E+01 -.473E+01 -.360E+01 -.816E-01 0.155E-03 0.175E-03 -.241E-03
0.555E+02 0.321E+02 0.183E+02 -.603E+02 -.354E+02 -.184E+02 0.486E+01 0.338E+01 0.881E-01 0.700E-04 -.204E-03 0.158E-03
0.415E+02 0.309E+02 0.387E+02 -.447E+02 -.354E+02 -.411E+02 0.322E+01 0.445E+01 0.243E+01 0.343E-03 -.203E-03 -.226E-03
0.478E+02 0.297E+02 0.113E+02 -.536E+02 -.297E+02 -.121E+02 0.589E+01 0.388E-01 0.833E+00 0.176E-03 0.142E-04 -.635E-03
-.454E+02 -.330E+02 -.475E+02 0.482E+02 0.372E+02 0.503E+02 -.283E+01 -.427E+01 -.278E+01 0.372E-03 0.198E-03 0.300E-04
-.678E+02 -.695E+01 -.524E+02 0.735E+02 0.629E+01 0.540E+02 -.575E+01 0.675E+00 -.154E+01 0.107E-03 0.482E-04 0.479E-04
0.659E+01 -.257E+02 -.576E+02 -.830E+01 0.274E+02 0.628E+02 0.171E+01 -.164E+01 -.518E+01 0.159E-03 0.730E-03 -.110E-03
0.733E+02 0.117E+02 0.367E-01 -.791E+02 -.125E+02 0.109E+01 0.573E+01 0.806E+00 -.114E+01 0.300E-03 0.461E-03 -.172E-03
-.339E+02 -.270E+02 0.652E+02 0.354E+02 0.295E+02 -.704E+02 -.153E+01 -.249E+01 0.514E+01 0.511E-04 0.212E-04 0.136E-03
-.414E+02 -.187E+02 0.139E+02 0.472E+02 0.198E+02 -.149E+02 -.577E+01 -.111E+01 0.983E+00 0.267E-03 -.475E-04 -.159E-04
-.409E+02 0.215E+02 0.633E+02 0.432E+02 -.229E+02 -.686E+02 -.233E+01 0.133E+01 0.525E+01 -.646E-04 0.157E-04 0.139E-03
0.242E+02 -.179E+02 -.569E+02 -.266E+02 0.193E+02 0.621E+02 0.240E+01 -.136E+01 -.522E+01 -.946E-04 -.291E-03 -.224E-03
0.228E+02 0.497E+02 0.547E+02 -.229E+02 -.547E+02 -.577E+02 0.524E-01 0.503E+01 0.300E+01 -.141E-03 0.619E-03 0.699E-03
0.380E+02 0.213E+02 0.613E+02 -.415E+02 -.220E+02 -.659E+02 0.352E+01 0.615E+00 0.463E+01 0.270E-05 0.116E-02 0.889E-03
-.108E+00 -.461E+02 -.370E+02 0.457E-02 0.511E+02 0.400E+02 0.109E+00 -.506E+01 -.295E+01 -.785E-03 -.679E-03 -.987E-03
-.276E+02 -.338E+02 -.466E+02 0.309E+02 0.343E+02 0.513E+02 -.334E+01 -.485E+00 -.476E+01 -.502E-03 -.210E-03 -.398E-03
0.381E+02 -.157E+02 -.445E+02 -.402E+02 0.171E+02 0.498E+02 0.210E+01 -.135E+01 -.534E+01 0.147E-02 -.437E-03 -.748E-03
0.440E+02 -.293E+02 -.179E+02 -.489E+02 0.324E+02 0.184E+02 0.483E+01 -.309E+01 -.420E+00 0.674E-03 -.212E-04 -.434E-03
-.145E+02 0.258E+02 0.247E+02 0.167E+02 -.273E+02 -.298E+02 -.222E+01 0.150E+01 0.507E+01 -.478E-03 0.574E-03 0.532E-03
-.398E+02 0.358E+02 0.207E+02 0.448E+02 -.388E+02 -.212E+02 -.495E+01 0.292E+01 0.465E+00 -.102E-02 0.609E-03 0.122E-02
0.563E+02 0.237E+01 0.315E+02 -.619E+02 -.420E+01 -.358E+02 0.559E+01 0.183E+01 0.431E+01 0.114E-03 -.570E-03 -.203E-03
0.940E+01 -.184E+02 0.176E+02 -.123E+02 0.202E+02 -.225E+02 0.289E+01 -.184E+01 0.485E+01 0.618E-03 0.207E-04 0.683E-03
-----------------------------------------------------------------------------------------------
0.902E+01 0.445E+01 0.605E+02 0.119E-12 0.366E-12 -.682E-12 -.901E+01 -.450E+01 -.604E+02 -.491E-01 -.182E-01 -.229E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59965 5.96365 11.85053 -0.021223 -0.033715 0.007011
0.29576 6.65838 12.44705 0.001979 -0.016100 0.008527
0.38527 7.93219 11.86883 -0.008122 -0.009521 -0.002956
12.77557 8.04914 10.83939 -0.004664 0.005898 -0.005646
1.30956 8.87380 12.30450 -0.001425 -0.003850 -0.008331
2.12047 8.45434 13.35199 0.000621 0.001137 -0.022150
2.04446 7.20437 0.44033 0.012680 0.004434 -0.004425
1.13537 6.25432 -0.00524 0.003139 -0.000678 -0.002111
2.89706 7.17021 1.65462 0.001261 -0.000953 0.001044
3.01633 9.31415 0.72202 0.018248 0.027335 -0.005837
3.65996 9.05811 3.08660 -0.000393 -0.004191 -0.000056
4.59280 10.08261 3.22687 0.000221 0.003062 0.002803
4.67718 10.79309 4.42465 0.001184 0.005451 0.012305
3.82357 10.45463 5.47285 0.000931 -0.009875 -0.008314
2.89545 9.41472 5.34028 -0.001505 -0.002348 -0.004811
2.81326 8.71624 4.15038 -0.001738 0.004314 0.006462
4.46600 12.25195 6.98725 -0.008190 -0.009205 0.008315
5.85411 12.35203 7.01550 0.002034 -0.009494 0.002132
6.43614 0.01112 7.61933 0.001339 0.001812 -0.000233
5.62449 1.01792 8.14270 -0.000638 0.003460 0.002511
4.23180 0.92574 8.06942 0.001694 0.002342 -0.002670
3.65722 13.27437 7.46897 0.001874 -0.003598 0.005591
7.17973 2.03828 9.83537 0.012334 -0.012750 0.008897
7.29838 3.40599 10.40568 0.003877 0.003842 0.006500
6.33915 4.21992 9.79552 -0.001308 0.014437 0.006020
5.65414 3.42540 8.75706 -0.008081 0.006106 -0.013806
6.13277 5.54955 10.14622 0.005449 0.007988 0.005394
7.00725 6.03014 11.11168 -0.005246 0.006801 0.002773
7.98667 5.22432 11.69701 0.001433 0.001290 0.007489
8.15831 3.88019 11.38879 -0.004974 0.009943 0.007457
8.84010 6.07751 12.54840 0.007178 -0.007372 0.012803
7.20074 7.42204 11.59373 -0.009831 0.015766 -0.006310
9.26221 8.53440 12.53284 -0.007822 0.000217 -0.001973
10.26699 8.50723 0.03319 -0.007755 0.002030 -0.003624
11.25766 9.47804 0.06000 0.011343 0.017668 -0.013490
11.22611 10.49748 12.62014 0.010340 -0.000211 -0.002468
10.18880 10.60384 11.69490 0.019960 0.004701 -0.000571
9.20796 9.62028 11.64431 -0.005727 -0.009969 -0.000687
12.58152 11.97250 0.39295 0.010895 0.004823 0.014224
0.45061 12.10352 0.76818 -0.002512 -0.003588 -0.016312
0.76885 12.49760 2.07314 0.001813 -0.004468 -0.008176
13.20764 12.79288 2.96479 0.000389 0.002018 -0.009539
11.87331 12.77015 2.53624 0.006191 0.000172 -0.004782
11.55500 12.34566 1.26319 0.006390 0.001070 -0.017375
12.55673 12.30406 5.25637 0.001630 -0.019332 -0.010634
12.61076 13.01680 6.53575 -0.016252 -0.006820 0.018360
0.19284 0.46769 6.50495 -0.009307 -0.017554 -0.006731
0.67409 0.52228 5.08100 -0.000321 -0.000289 0.000827
0.61365 1.15479 7.63953 -0.000548 -0.010132 -0.005824
13.31710 0.94323 8.78829 0.013482 0.008417 -0.014098
12.15315 0.17991 8.76299 0.007503 0.000473 0.005056
11.78735 12.87058 7.64010 -0.009776 -0.005377 -0.004702
11.45878 0.28222 10.05751 0.007456 -0.001889 -0.008107
0.04780 1.46900 10.20015 -0.008394 0.007557 0.000598
11.92461 1.44407 12.21373 -0.003683 0.008379 0.009805
10.57429 1.45500 12.61093 0.004977 0.000361 -0.000139
10.21012 1.92965 0.41063 0.001022 -0.001419 0.003842
11.18367 2.39219 1.29750 0.011017 -0.003579 -0.007166
12.52882 2.36183 0.92318 -0.002730 0.001688 0.008396
12.90096 1.86189 13.13707 -0.004222 -0.001257 -0.007210
9.78814 3.37751 3.05472 0.006223 0.001900 -0.003408
8.84229 4.02317 2.25093 0.012291 -0.007887 -0.004937
7.77452 4.70205 2.84175 -0.008983 -0.000609 0.007190
7.64364 4.73974 4.22764 0.004661 -0.008555 -0.001196
8.58640 4.07984 5.02869 -0.017057 0.002164 -0.005903
9.64744 3.39656 4.44991 0.000993 0.000753 0.000615
5.41021 5.36191 5.39088 -0.010274 -0.003188 -0.004427
5.13551 6.50202 6.33617 -0.019783 -0.004985 0.003662
6.24376 7.35756 6.32539 -0.007534 -0.007911 -0.005275
7.18591 6.87048 5.29688 -0.017826 -0.006269 0.009641
6.39219 8.43617 7.19259 -0.007951 -0.003037 -0.002403
5.32273 8.63977 8.05212 0.009057 -0.002911 -0.007908
4.16905 7.85415 8.01229 0.001886 0.006767 0.006728
4.04259 6.75122 7.16603 -0.002412 0.002825 -0.001079
3.16700 8.47698 8.92170 0.016301 0.000105 -0.003711
5.12523 9.73813 9.02534 -0.009114 -0.007933 0.007472
3.06104 10.76550 9.99082 -0.005255 -0.001807 0.004769
1.69756 10.91801 9.71737 -0.012363 0.012274 0.005316
1.02841 12.08812 10.06630 -0.001221 0.010544 -0.001617
1.73292 13.16902 10.60447 0.000807 0.002504 0.003805
3.06266 12.97252 10.99335 0.000537 0.007486 0.003111
3.72019 11.77481 10.71297 -0.011031 0.014656 0.008098
1.49230 3.62200 10.04562 0.005624 0.000663 0.011007
0.09211 3.04433 10.19822 0.004461 0.000643 -0.015494
12.56785 3.57130 9.20754 -0.009795 0.003833 0.007035
12.96529 4.28769 8.12937 -0.010737 -0.003126 0.005954
0.90391 4.51166 7.85423 0.013079 0.007197 -0.010337
1.85940 4.16688 8.74744 -0.010775 -0.005711 -0.005142
11.07639 5.85406 7.91314 0.011573 0.019085 -0.030423
10.86955 6.98138 6.99603 0.015937 -0.019897 -0.006321
11.51688 6.69563 5.78484 0.006320 0.008991 -0.013744
12.30624 5.45168 5.97483 -0.002232 -0.000432 0.000066
11.39400 7.52227 4.66929 -0.009425 0.004553 -0.000152
10.63430 8.66908 4.88004 -0.014480 0.010316 0.018767
10.10959 9.00196 6.13124 -0.004724 -0.010759 0.014136
10.18636 8.16506 7.23359 -0.004289 0.003558 -0.000749
9.33238 10.25073 6.00530 -0.004434 0.007701 0.002799
10.10215 9.65426 3.89949 -0.008846 -0.001119 0.031008
8.61577 11.68379 4.11783 -0.006541 -0.002852 0.002498
7.82168 11.57281 2.97139 -0.012044 0.006533 -0.002355
7.02791 12.64492 2.55829 0.010742 -0.014970 0.006415
7.03040 0.36200 3.33780 -0.001937 0.008357 0.002057
7.86985 0.48672 4.45077 0.008075 -0.003927 0.009413
8.66299 12.89615 4.81855 -0.006793 0.006571 0.006477
5.58230 1.72413 1.93970 0.008012 -0.005060 0.008633
4.39338 2.45190 2.04397 -0.006831 0.003666 0.003488
3.75285 2.86610 0.87833 0.004438 -0.002002 0.012165
4.27969 2.51651 13.09314 0.006786 -0.006841 0.007123
5.46438 1.78464 13.01264 0.002460 -0.005885 0.013465
6.13490 1.41207 0.69553 -0.002915 -0.003438 -0.006032
12.06028 6.85566 10.93448 -0.004737 -0.009046 0.007856
3.39891 8.48633 1.81231 0.008337 -0.007035 -0.000140
6.18631 2.12649 8.82676 0.000232 -0.001278 -0.008022
8.40323 7.41466 12.34445 -0.009530 -0.002503 0.003907
13.38812 13.00230 4.36219 0.006307 -0.002209 -0.004553
12.28323 1.02791 10.89947 -0.004540 0.005602 -0.000476
6.71931 5.61690 4.88134 -0.005444 0.000880 -0.009103
3.76769 9.64368 9.45921 -0.013400 0.006072 0.014623
12.04790 5.02002 7.32197 0.000587 0.001035 0.004817
9.30951 10.56480 4.64203 -0.008908 0.001421 -0.004963
3.78471 11.07766 6.69401 0.008095 0.003862 0.014068
12.17377 4.84277 12.09870 -0.015399 -0.019491 0.001484
12.53251 8.95498 10.05489 0.002182 0.022839 -0.020759
3.09732 6.24005 2.42034 -0.003577 -0.031830 0.011629
3.32420 10.48742 0.58281 0.003338 0.008143 0.005456
12.25579 11.44052 12.60953 0.019973 0.015267 -0.002300
7.76177 1.02342 10.17753 -0.002974 -0.011952 0.003406
4.79897 3.80283 7.96742 -0.004850 0.002161 -0.010572
9.75841 5.71370 13.26540 0.008103 0.018409 0.014504
6.48746 8.39110 11.38072 0.004001 0.018305 -0.002378
10.93682 2.76418 2.60993 0.002117 0.001408 -0.004275
11.94777 11.26984 5.01618 0.011067 0.012888 -0.013687
1.50134 1.25970 4.57719 0.009483 0.003346 0.004919
10.35103 13.28645 10.27581 0.002495 -0.007815 -0.009572
2.25558 3.69256 11.01548 0.011117 -0.001991 -0.006494
1.23401 0.98933 10.83849 -0.002597 -0.004948 -0.007179
4.71010 4.41291 5.10489 0.006522 -0.011359 -0.010496
8.18010 7.43009 4.85582 0.006013 -0.000473 -0.012480
2.02830 8.07603 9.13308 -0.010261 -0.006546 0.005640
5.93856 10.57784 9.36410 -0.011838 0.011959 0.007535
6.20154 1.43439 3.14399 0.015413 -0.016221 -0.010077
10.52180 5.64575 8.99077 -0.017408 0.003517 0.005044
13.05884 4.88971 5.19875 -0.006077 -0.000191 0.008771
8.77629 10.86908 6.91017 0.010483 -0.011198 -0.020111
10.24494 9.67581 2.69207 0.011450 -0.014007 0.004104
1.35140 9.88090 11.89573 0.012014 0.003354 0.006258
1.04081 5.26899 0.45067 -0.014363 -0.017941 -0.003139
5.22730 10.35453 2.38597 -0.003777 -0.003094 0.004689
5.38506 11.61451 4.51838 -0.003609 -0.000572 0.015448
2.21838 9.19642 6.16680 0.004891 0.003847 -0.002497
2.07268 7.92523 4.03612 0.000802 -0.000374 -0.016494
6.49776 11.54601 6.67068 -0.009677 -0.007265 -0.000500
7.51989 0.06933 7.70692 -0.007064 0.000289 0.004092
3.60805 1.70843 8.49464 0.010856 0.005334 0.004792
2.57990 13.13038 7.46217 0.001126 -0.001016 0.000704
5.37134 6.16835 9.67411 0.005414 0.002200 -0.001727
8.93636 3.27129 11.84929 -0.001714 0.004342 0.006423
10.28865 7.69736 0.75389 0.001083 0.001278 0.006122
12.03283 9.43174 0.82244 0.022027 0.013503 0.007125
10.14557 11.45327 11.01651 0.005911 0.007305 -0.013598
8.40470 9.71055 10.91482 -0.014297 -0.011069 -0.012936
1.24798 11.84555 0.07114 -0.002682 0.000863 0.002787
1.81121 12.53026 2.39228 -0.007494 -0.000460 0.003337
11.07557 13.06036 3.21964 0.008594 -0.001228 -0.000277
10.51554 12.27544 0.94595 0.004816 0.002714 -0.004408
1.47681 1.81783 7.60634 0.001884 -0.000678 0.018131
10.92449 12.20255 7.67431 0.010089 0.002774 -0.020745
9.80710 1.08397 11.93363 0.009097 0.000316 -0.000540
9.16220 1.88966 0.70731 0.011833 -0.001465 -0.002445
13.28763 2.67917 1.64014 -0.003362 0.000131 0.006879
0.48787 1.82446 12.88052 -0.000723 -0.000444 -0.000975
8.97329 4.06361 1.17332 0.013614 -0.002552 -0.011440
7.05785 5.23871 2.21827 -0.000403 -0.001859 -0.000576
8.49597 4.12582 6.11615 -0.013898 0.007229 0.006428
10.39603 2.89106 5.06168 0.005336 0.000612 -0.001148
7.26636 9.08706 7.19923 -0.013042 0.004374 0.009238
3.14711 6.13377 7.15070 0.007510 -0.005888 -0.011232
1.12284 10.11611 9.26084 0.004515 0.003671 0.004622
13.42965 12.11079 9.90567 0.001452 0.004786 -0.003737
3.59305 0.30363 11.54127 -0.009637 0.010553 -0.001404
4.76045 11.65440 11.00451 -0.019880 0.007937 0.001600
13.22997 3.34197 11.20804 0.000369 0.023998 -0.004303
11.51130 3.40408 9.41244 -0.004903 0.001518 -0.005096
1.17794 4.99089 6.91396 -0.000324 -0.002941 -0.002611
2.91187 4.38248 8.56891 0.006971 -0.001401 -0.004837
11.82911 7.27604 3.70016 0.006280 -0.021002 0.005389
9.73556 8.40793 8.19620 -0.007987 0.017317 -0.005230
7.80017 10.63450 2.41731 -0.005646 0.003198 0.004443
6.37238 12.53163 1.69543 0.018118 -0.011583 0.008520
7.85576 1.42343 5.00446 0.004953 -0.002820 -0.001893
9.29443 12.98955 5.70041 -0.014834 0.010422 -0.005512
4.00349 2.69760 3.03277 0.002619 0.003126 0.003712
2.83240 3.44760 0.95415 0.011824 0.001389 0.013665
5.88372 1.50991 12.04454 0.003120 -0.002965 0.002563
7.07175 0.86189 0.61897 0.001519 -0.004142 -0.006564
11.27523 6.60506 10.32500 -0.001254 -0.005759 0.000906
3.76187 2.84445 12.19360 -0.002007 -0.004878 0.003688
-----------------------------------------------------------------------------------
total drift: -0.036103 -0.066788 0.047167
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5042312772 eV
energy without entropy= -1428.5539462761 energy(sigma->0) = -1428.52080294
d Force = 0.1049437E-02[ 0.513E-03, 0.159E-02] d Energy = 0.1049972E-02-0.534E-06
d Force = 0.1205326E+01[ 0.120E+01, 0.121E+01] d Ewald = 0.1205326E+01 0.375E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001050 1 .order -0.001049 -0.001586 -0.000513
(g-gl).g = 0.444E-02 g.g = 0.436E-02 gl.gl = 0.156E-01
g(Force) = 0.436E-02 g(Stress)= 0.000E+00 ortho = 0.928E-04
gamma = 0.28412
trial = 0.36116
opt step = 0.53406 (harmonic = 0.53406) maximal distance =0.00111065
next E = -1428.504354 (d E = -0.00117)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.8721969E-04 (-0.2620451E-02)
number of electron 692.0000056 magnetization
augmentation part 29.5168061 magnetization
free energy = -0.142850432051E+04 energy without entropy= -0.142855404767E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) :-0.4860038E-04 (-0.6580726E-04)
number of electron 692.0000056 magnetization
augmentation part 29.5165529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9531
0.9531
free energy = -0.142850436911E+04 energy without entropy= -0.142855404080E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 684
total energy-change (2. order) : 0.3383568E-05 (-0.2325021E-05)
number of electron 692.0000056 magnetization
augmentation part 29.5165529 magnetization
free energy = -0.142850436572E+04 energy without entropy= -0.142855406316E+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 -57.1257 2 -55.2135 3 -55.2331 4 -57.1485 5 -55.0773
6 -55.2794 7 -55.2939 8 -55.1799 9 -57.2124 10 -57.2342
11 -55.3203 12 -54.4039 13 -54.2872 14 -55.8350 15 -54.3401
16 -54.4584 17 -55.6525 18 -54.2365 19 -54.3359 20 -55.3784
21 -54.3922 22 -54.2285 23 -57.4015 24 -55.5133 25 -55.5087
26 -57.4438 27 -55.4151 28 -55.5199 29 -55.4862 30 -55.3366
31 -57.3841 32 -57.4306 33 -55.3076 34 -54.1068 35 -54.0630
36 -55.4224 37 -53.8710 38 -54.1331 39 -55.5668 40 -54.1318
41 -54.2975 42 -55.2439 43 -54.2594 44 -54.1188 45 -57.2911
46 -55.3182 47 -55.3994 48 -57.2839 49 -55.2685 50 -55.4712
51 -55.2395 52 -55.1861 53 -56.9296 54 -57.4812 55 -55.3612
56 -54.1950 57 -54.2830 58 -55.6893 59 -54.1672 60 -54.2617
61 -55.9680 62 -54.3737 63 -54.5460 64 -55.3877 65 -54.6551
66 -54.4977 67 -57.2001 68 -55.3721 69 -55.3745 70 -57.2677
71 -55.2174 72 -55.3193 73 -55.3640 74 -55.2966 75 -57.3070
76 -57.1590 77 -55.2898 78 -54.1559 79 -54.2125 80 -55.7374
81 -54.1210 82 -54.1708 83 -56.4377 84 -55.0218 85 -55.0223
86 -56.0364 87 -55.1692 88 -54.6093 89 -57.8626 90 -55.5888
91 -55.5953 92 -57.7081 93 -55.4014 94 -55.4301 95 -55.4126
96 -55.3894 97 -57.3366 98 -57.2848 99 -55.4379 100 -54.5338
101 -54.4195 102 -55.8483 103 -54.3032 104 -54.5106 105 -55.4465
106 -53.7748 107 -53.8369 108 -53.6399 109 -53.9671 110 -54.0326
111 -70.2550 112 -70.5918 113 -70.8921 114 -70.8589 115 -70.6747
116 -70.5557 117 -70.5820 118 -70.6770 119 -71.1757 120 -70.7806
121 -77.2357 122 -75.8221 123 -75.7925 124 -75.9178 125 -75.9721
126 -76.8568 127 -76.0758 128 -76.1687 129 -76.1281 130 -76.1372
131 -77.2970 132 -76.0727 133 -75.9206 134 -75.5141 135 -75.7401
136 -77.1765 137 -75.8340 138 -76.0085 139 -75.9996 140 -75.8708
141 -77.1038 142 -76.6844 143 -76.4295 144 -76.0485 145 -75.9750
146 -37.9417 147 -38.0945 148 -37.5948 149 -37.6044 150 -37.7295
151 -37.7419 152 -37.4639 153 -37.4899 154 -37.7361 155 -37.6373
156 -38.3935 157 -38.2035 158 -37.2733 159 -37.4077 160 -36.9524
161 -37.2757 162 -37.3216 163 -37.4091 164 -37.5667 165 -37.4330
166 -38.2768 167 -38.1013 168 -37.2351 169 -37.7058 170 -37.3993
171 -37.4263 172 -37.6133 173 -37.7107 174 -38.0256 175 -37.8597
176 -38.1599 177 -38.2497 178 -37.2524 179 -37.6640 180 -37.3537
181 -37.1848 182 -37.8657 183 -38.0946 184 -38.1661 185 -37.7303
186 -38.3137 187 -38.3489 188 -37.6827 189 -37.7226 190 -37.5823
191 -37.7966 192 -36.8651 193 -37.0243 194 -37.3208 195 -37.5589
196 -39.8367 197 -36.8054
E-fermi : -0.3764 XC(G=0): -7.3698 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9733 2.00000
2 -22.6535 2.00000
3 -22.6508 2.00000
4 -22.6266 2.00000
5 -22.6096 2.00000
6 -22.5601 2.00000
7 -22.5183 2.00000
8 -22.5110 2.00000
9 -22.4493 2.00000
10 -22.4232 2.00000
11 -22.3881 2.00000
12 -22.3765 2.00000
13 -22.3386 2.00000
14 -22.2900 2.00000
15 -22.2078 2.00000
16 -22.0784 2.00000
17 -22.0669 2.00000
18 -21.9613 2.00000
19 -21.9081 2.00000
20 -21.8682 2.00000
21 -21.8669 2.00000
22 -21.8446 2.00000
23 -21.7810 2.00000
24 -21.7196 2.00000
25 -21.4747 2.00000
26 -20.2507 2.00000
27 -19.9472 2.00000
28 -19.8824 2.00000
29 -19.8470 2.00000
30 -19.7620 2.00000
31 -19.7249 2.00000
32 -19.7165 2.00000
33 -19.6927 2.00000
34 -19.6454 2.00000
35 -19.3700 2.00000
36 -18.1362 2.00000
37 -18.0946 2.00000
38 -17.9638 2.00000
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40 -17.7377 2.00000
41 -17.2586 2.00000
42 -17.1185 2.00000
43 -17.1014 2.00000
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46 -16.8306 2.00000
47 -16.7478 2.00000
48 -16.6730 2.00000
49 -16.5782 2.00000
50 -16.3780 2.00000
51 -15.9983 2.00000
52 -15.9408 2.00000
53 -15.8460 2.00000
54 -15.7372 2.00000
55 -15.6051 2.00000
56 -15.3479 2.00000
57 -15.2469 2.00000
58 -15.2440 2.00000
59 -15.0608 2.00000
60 -14.9937 2.00000
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62 -14.7618 2.00000
63 -14.7278 2.00000
64 -14.7041 2.00000
65 -14.4062 2.00000
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68 -14.2019 2.00000
69 -14.1769 2.00000
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73 -13.9748 2.00000
74 -13.9515 2.00000
75 -13.9125 2.00000
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80 -13.3627 2.00000
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82 -12.9018 2.00000
83 -12.8580 2.00000
84 -12.7800 2.00000
85 -12.6434 2.00000
86 -12.5534 2.00000
87 -12.5419 2.00000
88 -12.4862 2.00000
89 -12.4270 2.00000
90 -12.2660 2.00000
91 -12.1506 2.00000
92 -11.9790 2.00000
93 -11.9604 2.00000
94 -11.7249 2.00000
95 -11.6966 2.00000
96 -11.6024 2.00000
97 -11.4388 2.00000
98 -11.4276 2.00000
99 -11.2965 2.00000
100 -11.1986 2.00000
101 -11.1550 2.00000
102 -11.0518 2.00000
103 -11.0232 2.00000
104 -10.9770 2.00000
105 -10.9540 2.00000
106 -10.8801 2.00000
107 -10.8165 2.00000
108 -10.6681 2.00000
109 -10.6337 2.00000
110 -10.5481 2.00000
111 -10.5242 2.00000
112 -10.5112 2.00000
113 -10.3998 2.00000
114 -10.3597 2.00000
115 -10.3135 2.00000
116 -10.2510 2.00000
117 -10.2443 2.00000
118 -10.1849 2.00000
119 -10.1635 2.00000
120 -10.0874 2.00000
121 -10.0315 2.00000
122 -9.9877 2.00000
123 -9.8997 2.00000
124 -9.7782 2.00000
125 -9.6927 2.00000
126 -9.5478 2.00000
127 -9.4475 2.00000
128 -9.3962 2.00000
129 -9.3044 2.00000
130 -9.1987 2.00000
131 -9.1548 2.00000
132 -9.0956 2.00000
133 -9.0724 2.00000
134 -9.0215 2.00000
135 -8.9337 2.00000
136 -8.8379 2.00000
137 -8.7985 2.00000
138 -8.7810 2.00000
139 -8.7709 2.00000
140 -8.6863 2.00000
141 -8.6768 2.00000
142 -8.4493 2.00000
143 -8.3805 2.00000
144 -8.3282 2.00000
145 -8.2628 2.00000
146 -8.1196 2.00000
147 -8.0840 2.00000
148 -8.0653 2.00000
149 -7.9917 2.00000
150 -7.8881 2.00000
151 -7.8435 2.00000
152 -7.8278 2.00000
153 -7.7801 2.00000
154 -7.7719 2.00000
155 -7.6943 2.00000
156 -7.6523 2.00000
157 -7.6102 2.00000
158 -7.5538 2.00000
159 -7.5074 2.00000
160 -7.4053 2.00000
161 -7.3694 2.00000
162 -7.3261 2.00000
163 -7.2763 2.00000
164 -7.1945 2.00000
165 -7.1734 2.00000
166 -7.1370 2.00000
167 -7.1222 2.00000
168 -7.1023 2.00000
169 -7.0956 2.00000
170 -7.0785 2.00000
171 -7.0338 2.00000
172 -7.0128 2.00000
173 -6.9961 2.00000
174 -6.9874 2.00000
175 -6.9442 2.00000
176 -6.9140 2.00000
177 -6.8928 2.00000
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183 -6.7284 2.00000
184 -6.7190 2.00000
185 -6.6662 2.00000
186 -6.6606 2.00000
187 -6.6393 2.00000
188 -6.6140 2.00000
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190 -6.5502 2.00000
191 -6.4970 2.00000
192 -6.4554 2.00000
193 -6.4374 2.00000
194 -6.4160 2.00000
195 -6.3766 2.00000
196 -6.3568 2.00000
197 -6.3536 2.00000
198 -6.3331 2.00000
199 -6.3131 2.00000
200 -6.2709 2.00000
201 -6.2470 2.00000
202 -6.2062 2.00000
203 -6.1746 2.00000
204 -6.1600 2.00000
205 -6.1254 2.00000
206 -6.1033 2.00000
207 -6.0837 2.00000
208 -6.0741 2.00000
209 -6.0285 2.00000
210 -6.0112 2.00000
211 -5.9842 2.00000
212 -5.9727 2.00000
213 -5.9287 2.00000
214 -5.9230 2.00000
215 -5.8958 2.00000
216 -5.8839 2.00000
217 -5.8678 2.00000
218 -5.8444 2.00000
219 -5.8315 2.00000
220 -5.8039 2.00000
221 -5.7743 2.00000
222 -5.7453 2.00000
223 -5.7350 2.00000
224 -5.6893 2.00000
225 -5.6684 2.00000
226 -5.6590 2.00000
227 -5.6144 2.00000
228 -5.5939 2.00000
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230 -5.5289 2.00000
231 -5.5099 2.00000
232 -5.4961 2.00000
233 -5.4920 2.00000
234 -5.4406 2.00000
235 -5.4296 2.00000
236 -5.3741 2.00000
237 -5.3539 2.00000
238 -5.3327 2.00000
239 -5.3062 2.00000
240 -5.2837 2.00000
241 -5.2606 2.00000
242 -5.2336 2.00000
243 -5.2156 2.00000
244 -5.1845 2.00000
245 -5.1634 2.00000
246 -5.1549 2.00000
247 -5.0955 2.00000
248 -5.0767 2.00000
249 -5.0708 2.00000
250 -5.0486 2.00000
251 -5.0337 2.00000
252 -4.9857 2.00000
253 -4.9535 2.00000
254 -4.9433 2.00000
255 -4.9156 2.00000
256 -4.8941 2.00000
257 -4.8290 2.00000
258 -4.8164 2.00000
259 -4.7979 2.00000
260 -4.7620 2.00000
261 -4.7450 2.00000
262 -4.7139 2.00000
263 -4.6724 2.00000
264 -4.6202 2.00000
265 -4.6060 2.00000
266 -4.5401 2.00000
267 -4.4697 2.00000
268 -4.3798 2.00000
269 -4.3172 2.00000
270 -4.2955 2.00000
271 -4.2738 2.00000
272 -4.1268 2.00000
273 -4.1219 2.00000
274 -4.0905 2.00000
275 -4.0600 2.00000
276 -3.9712 2.00000
277 -3.9689 2.00000
278 -3.8488 2.00000
279 -3.7929 2.00000
280 -3.6875 2.00000
281 -3.5909 2.00000
282 -3.5504 2.00000
283 -3.4321 2.00000
284 -3.4254 2.00000
285 -3.4029 2.00000
286 -3.3833 2.00000
287 -3.2438 2.00000
288 -3.1154 2.00000
289 -3.0386 2.00000
290 -2.9652 2.00000
291 -2.9109 2.00000
292 -2.8863 2.00000
293 -2.8534 2.00000
294 -2.8488 2.00000
295 -2.8269 2.00000
296 -2.7910 2.00000
297 -2.7624 2.00000
298 -2.7331 2.00000
299 -2.7193 2.00000
300 -2.6597 2.00000
301 -2.6151 2.00000
302 -2.6048 2.00000
303 -2.5782 2.00000
304 -2.5368 2.00000
305 -2.4919 2.00000
306 -2.4709 2.00000
307 -2.4516 2.00000
308 -2.3682 2.00000
309 -2.3529 2.00000
310 -2.3475 2.00000
311 -2.3323 2.00000
312 -2.2979 2.00000
313 -2.2795 2.00000
314 -2.2655 2.00000
315 -2.2111 2.00000
316 -2.1953 2.00000
317 -2.1640 2.00000
318 -2.0570 2.00000
319 -1.9691 2.00000
320 -1.9155 2.00000
321 -1.8811 2.00000
322 -1.8375 2.00000
323 -1.8278 2.00000
324 -1.7949 2.00000
325 -1.7853 2.00000
326 -1.7693 2.00000
327 -1.7504 2.00000
328 -1.7213 2.00000
329 -1.6704 2.00000
330 -1.6252 2.00000
331 -1.6190 2.00000
332 -1.5466 2.00000
333 -1.5316 2.00000
334 -1.4849 2.00000
335 -1.4730 2.00000
336 -1.4490 2.00000
337 -1.4322 2.00000
338 -1.3881 2.00000
339 -1.3618 2.00000
340 -1.2956 2.00000
341 -1.1854 2.00000
342 -0.8649 2.00299
343 -0.6953 2.04667
344 -0.6240 2.07087
345 -0.5358 1.97856
346 -0.5112 1.90091
347 0.5128 -0.00000
348 0.6071 -0.00000
349 0.8061 -0.00000
350 0.8661 -0.00000
351 1.0419 -0.00000
352 1.1691 -0.00000
353 1.6257 -0.00000
354 1.6457 -0.00000
355 1.7980 -0.00000
356 1.8212 -0.00000
357 1.8690 -0.00000
358 1.9327 -0.00000
359 1.9516 -0.00000
360 2.1369 -0.00000
361 2.1995 -0.00000
362 2.7032 -0.00000
363 2.9413 -0.00000
364 3.0402 -0.00000
365 3.0550 -0.00000
366 3.1010 -0.00000
367 3.1930 -0.00000
368 3.2228 -0.00000
369 3.2485 -0.00000
370 3.3302 -0.00000
371 3.3402 -0.00000
372 3.3841 -0.00000
373 3.4088 -0.00000
374 3.5069 -0.00000
375 3.5736 -0.00000
376 3.5779 -0.00000
377 3.6169 -0.00000
378 3.6376 -0.00000
379 3.7173 -0.00000
380 3.8033 -0.00000
381 3.8408 -0.00000
382 4.0151 -0.00000
383 4.0953 -0.00000
384 4.2010 -0.00000
385 4.4251 -0.00000
386 4.5848 -0.00000
387 4.6272 -0.00000
388 4.6616 -0.00000
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390 4.6970 -0.00000
391 4.7535 -0.00000
392 4.7911 -0.00000
393 4.8304 -0.00000
394 4.8512 -0.00000
395 4.9007 -0.00000
396 4.9640 0.00000
397 4.9850 0.00000
398 5.0158 0.00000
399 5.0385 0.00000
400 5.0612 0.00000
401 5.0772 0.00000
402 5.1203 0.00000
403 5.1284 0.00000
404 5.1629 0.00000
405 5.2510 0.00000
406 5.2760 0.00000
407 5.4041 0.00000
408 5.4465 0.00000
409 5.5003 0.00000
410 5.5652 0.00000
411 5.6356 0.00000
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414 5.8329 0.00000
415 5.9095 0.00000
416 5.9779 0.00000
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420 6.2076 0.00000
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422 6.3110 0.00000
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429 6.6266 0.00000
430 6.7051 0.00000
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432 6.7525 0.00000
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434 6.8159 0.00000
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438 6.9476 0.00000
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441 7.0382 0.00000
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444 7.1677 0.00000
445 7.1825 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 -4.303 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
9.135 -4.363 -0.447 -0.027 -0.312 -0.104 -0.003 -0.070
-4.363 2.235 0.283 0.049 0.240 0.067 0.002 0.045
-0.447 0.283 1.884 -0.201 0.248 0.204 -0.039 0.035
-0.027 0.049 -0.201 1.399 0.208 -0.039 0.119 0.027
-0.312 0.240 0.248 0.208 1.532 0.035 0.027 0.131
-0.104 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 -3799.42202 77.97760 -2992.38604 -178.22824 2245.43363 1109.72761
Hartree 6006.05002 9650.23302 6508.99227 -309.58774 1151.93554 204.36905
E(xc) -2772.86874 -2774.77805 -2772.55549 1.02475 5.69661 4.85555
Local -10841.12803-18454.88791-12209.37803 515.58027 -3327.98798 -1235.30933
n-local -1260.26921 -1259.20386 -1258.41611 -8.25819 -0.31151 -5.08293
augment 137.04004 139.30896 140.77627 -0.37582 2.32818 0.26509
Kinetic 11611.23730 11706.75491 11666.05968 -17.52742 -75.90161 -74.79526
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.0615550 -14.2962549 -16.6083634 2.6276132 1.1928553 4.0297865
in kB -12.4938802 -9.3704683 -10.8859379 1.7222669 0.7818560 2.6413201
external PRESSURE = -10.9167621 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 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 -0.033676850 0.000000000 0.074235440 0.000185589
0.000000000 -0.033676850 13.470739210 0.000000000 0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.900E+01 0.446E+01 0.605E+02 -.133E-11 -.529E-12 -.714E-12 -.901E+01 -.453E+01 -.604E+02 -.236E-01 0.250E-02 -.413E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59955 5.96354 11.85057 -0.029729 -0.043727 0.005780
0.29567 6.65827 12.44700 0.003719 -0.018326 0.012076
0.38520 7.93205 11.86883 -0.002839 -0.007073 0.000490
12.77564 8.04893 10.83960 -0.009501 0.015955 -0.016476
1.30963 8.87367 12.30450 -0.002810 -0.007004 -0.008408
2.12067 8.45441 13.35193 -0.005571 -0.004171 -0.028294
2.04449 7.20439 0.44012 0.011697 0.001163 -0.003588
1.13535 6.25426 -0.00528 0.002863 0.005374 -0.006242
2.89692 7.17019 1.65433 0.008372 0.000615 0.009212
3.01637 9.31402 0.72185 0.028988 0.045155 0.003324
3.65998 9.05813 3.08683 -0.000497 -0.007796 -0.016995
4.59278 10.08264 3.22696 0.000202 0.004674 0.007653
4.67716 10.79315 4.42479 0.003940 0.005926 0.008618
3.82358 10.45457 5.47290 -0.000121 -0.009097 -0.005450
2.89545 9.41473 5.34027 -0.000350 -0.006034 -0.013561
2.81320 8.71615 4.15024 -0.000296 0.010637 0.017008
4.46615 12.25210 6.98748 -0.019975 -0.020948 0.004236
5.85422 12.35191 7.01551 0.001974 -0.010801 0.001813
6.43620 0.01099 7.61926 -0.002689 0.004743 0.001259
5.62434 1.01773 8.14254 0.008428 0.012586 0.009112
4.23164 0.92589 8.06944 0.003707 -0.000724 -0.004255
3.65708 13.27447 7.46906 0.011352 -0.006185 0.004451
7.17968 2.03843 9.83538 0.017775 -0.029978 0.009778
7.29834 3.40602 10.40568 0.009385 0.005140 0.012628
6.33917 4.21984 9.79550 -0.002667 0.026966 0.009456
5.65423 3.42550 8.75711 -0.016391 0.001526 -0.025023
6.13287 5.54961 10.14631 0.006545 0.006152 0.005675
7.00733 6.03036 11.11192 -0.014642 0.000042 -0.007798
7.98665 5.22455 11.69718 0.003111 -0.009665 0.006229
8.15827 3.88030 11.38891 -0.008115 0.013405 0.005221
8.84000 6.07766 12.54843 0.017458 -0.009740 0.022178
7.20077 7.42208 11.59370 -0.014019 0.027598 -0.004034
9.26209 8.53449 12.53278 -0.001893 -0.001080 0.003219
10.26704 8.50745 0.03314 -0.010826 0.005013 -0.009465
11.25783 9.47811 0.06000 0.008620 0.019880 -0.017249
11.22635 10.49752 12.62006 0.004759 -0.001182 -0.005467
10.18878 10.60374 11.69480 0.027722 0.000851 0.007599
9.20788 9.62028 11.64419 -0.003891 -0.011246 0.002003
12.58157 11.97247 0.39281 0.011339 0.008827 0.020564
0.45063 12.10356 0.76809 0.001338 -0.004803 -0.018244
0.76895 12.49753 2.07299 -0.002732 -0.002704 -0.004751
13.20765 12.79278 2.96463 0.001445 0.005307 -0.004618
11.87318 12.77015 2.53614 0.009888 0.000872 -0.001535
11.55498 12.34573 1.26301 0.011246 0.001236 -0.012704
12.55666 12.30394 5.25644 0.002750 -0.025485 -0.027269
12.61060 13.01668 6.53552 -0.014866 -0.002767 0.028672
0.19268 0.46760 6.50502 -0.004371 -0.014997 -0.008419
0.67394 0.52217 5.08119 0.009095 0.005999 -0.006371
0.61376 1.15474 7.63954 -0.003306 -0.012212 -0.005726
13.31715 0.94305 8.78829 0.018794 0.016702 -0.014638
12.15329 0.17990 8.76292 0.003690 -0.002539 0.003013
11.78740 12.87066 7.63997 -0.014897 -0.010288 -0.004229
11.45887 0.28221 10.05725 0.004564 -0.001535 -0.001567
0.04771 1.46929 10.20004 -0.006117 -0.000418 0.007307
11.92451 1.44417 12.21379 0.002166 0.007711 0.008936
10.57424 1.45498 12.61086 0.004843 0.001626 0.001961
10.21013 1.92960 0.41060 0.001929 -0.000681 0.004987
11.18373 2.39215 1.29746 0.012380 -0.002886 -0.005416
12.52902 2.36186 0.92326 -0.007075 0.001857 0.009605
12.90113 1.86200 13.13722 -0.011962 -0.004374 -0.013213
9.78811 3.37758 3.05476 0.012268 -0.001726 -0.006155
8.84243 4.02313 2.25081 0.010383 -0.007395 -0.001545
7.77464 4.70188 2.84165 -0.011940 0.001281 0.015641
7.64348 4.73964 4.22770 0.010403 -0.010911 -0.006693
8.58634 4.07977 5.02880 -0.021111 0.004289 -0.011406
9.64741 3.39659 4.44990 -0.004292 0.004200 -0.001689
5.41017 5.36162 5.39066 -0.009008 0.007545 0.001103
5.13549 6.50192 6.33604 -0.026707 -0.006256 0.006425
6.24364 7.35746 6.32523 -0.006268 -0.001185 0.000479
7.18581 6.87046 5.29687 -0.024017 -0.009217 0.010970
6.39216 8.43617 7.19253 -0.010656 -0.001814 0.000313
5.32269 8.63983 8.05225 0.014234 -0.004489 -0.012310
4.16903 7.85419 8.01231 0.001489 0.003251 0.004520
4.04250 6.75124 7.16603 0.001243 0.000088 -0.005322
3.16695 8.47678 8.92163 0.028514 0.011292 -0.000234
5.12520 9.73827 9.02560 -0.018088 -0.019663 0.000132
3.06078 10.76575 9.99102 0.004043 -0.011107 0.000765
1.69734 10.91807 9.71738 -0.012264 0.010289 0.004197
1.02829 12.08830 10.06626 0.003847 0.007206 -0.001157
1.73300 13.16911 10.60453 -0.007039 0.004435 0.001425
3.06261 12.97281 10.99343 0.005143 0.005263 0.004556
3.72005 11.77506 10.71310 -0.013176 0.012185 0.006693
1.49224 3.62201 10.04560 0.012118 0.001830 0.013277
0.09213 3.04454 10.19847 0.004790 -0.004308 -0.036927
12.56793 3.57136 9.20738 -0.019332 0.000273 0.016647
12.96520 4.28776 8.12930 -0.009801 -0.003599 0.006233
0.90366 4.51156 7.85438 0.026397 0.012060 -0.018091
1.85937 4.16682 8.74750 -0.011857 -0.004520 -0.009332
11.07637 5.85415 7.91315 0.016247 0.028373 -0.050787
10.86949 6.98161 6.99583 0.022295 -0.033154 -0.001530
11.51698 6.69566 5.78469 0.005406 0.004717 -0.005746
12.30641 5.45145 5.97484 -0.009897 0.011124 -0.000488
11.39401 7.52218 4.66922 -0.009441 0.005387 0.000832
10.63428 8.66892 4.88018 -0.018695 0.015681 0.021330
10.10943 9.00197 6.13148 -0.002208 -0.009295 0.002675
10.18625 8.16506 7.23369 -0.004597 0.007265 -0.003651
9.33225 10.25086 6.00531 -0.005625 0.006370 0.007699
10.10216 9.65410 3.89957 -0.009785 -0.002342 0.046563
8.61561 11.68375 4.11787 -0.004147 -0.001175 0.005849
7.82166 11.57264 2.97147 -0.014396 0.004372 -0.006919
7.02801 12.64490 2.55841 0.009350 -0.017384 0.003771
7.03056 0.36195 3.33795 -0.007869 0.010087 -0.005382
7.86990 0.48683 4.45090 0.005546 0.001284 0.009493
8.66284 12.89626 4.81858 -0.001404 0.000100 0.009471
5.58222 1.72416 1.93976 0.013177 -0.009751 0.004422
4.39339 2.45185 2.04410 -0.007664 0.004564 0.006591
3.75292 2.86607 0.87851 0.002963 -0.000943 0.006138
4.27970 2.51648 13.09323 0.011869 -0.010239 0.012057
5.46446 1.78454 13.01267 -0.001297 -0.003668 0.010922
6.13489 1.41199 0.69561 -0.002417 -0.002880 -0.007810
12.06019 6.85574 10.93445 -0.006885 -0.021884 0.013158
3.39909 8.48630 1.81213 0.006544 -0.008300 0.003584
6.18648 2.12647 8.82678 -0.007820 -0.000652 -0.014265
8.40321 7.41460 12.34460 -0.011789 0.006964 0.001209
13.38842 13.00243 4.36220 -0.007346 -0.014803 -0.005118
12.28300 1.02793 10.89943 0.005544 0.011493 -0.001369
6.71919 5.61695 4.88130 -0.004435 -0.007738 -0.013926
3.76785 9.64362 9.45933 -0.026781 0.011764 0.019994
12.04800 5.02014 7.32190 -0.001014 -0.001388 0.007673
9.30933 10.56478 4.64207 -0.006923 -0.000471 -0.002960
3.78469 11.07734 6.69422 0.014184 0.014817 0.017440
12.17343 4.84250 12.09864 -0.010563 -0.005349 -0.001471
12.53261 8.95477 10.05495 0.004130 0.021087 -0.018521
3.09722 6.24013 2.42021 -0.005448 -0.032764 0.010173
3.32438 10.48754 0.58313 -0.001305 -0.003343 0.003705
12.25611 11.44058 12.60960 0.014286 0.010039 -0.008974
7.76160 1.02325 10.17747 -0.006954 -0.001942 0.002416
4.79894 3.80274 7.96725 0.003242 0.000140 -0.002995
9.75845 5.71403 13.26556 0.003127 0.018998 0.010709
6.48756 8.39136 11.38069 0.009791 0.010474 -0.001351
10.93698 2.76422 2.60995 -0.001530 0.002789 -0.004224
11.94777 11.26965 5.01569 0.016638 0.022253 -0.010524
1.50132 1.25961 4.57737 0.008115 0.003032 0.008534
10.35120 13.28635 10.27561 -0.000439 -0.009857 -0.011180
2.25580 3.69256 11.01528 0.010187 -0.002679 -0.006123
1.23418 0.98941 10.83850 -0.009307 -0.000324 -0.009430
4.71013 4.41266 5.10468 0.005509 -0.014648 -0.012099
8.17988 7.42997 4.85582 0.014115 0.004119 -0.016037
2.02841 8.07601 9.13310 -0.019442 -0.010517 0.006962
5.93828 10.57802 9.36422 -0.002511 0.020989 0.011260
6.20165 1.43434 3.14381 0.017653 -0.015831 -0.002232
10.52163 5.64601 8.99043 -0.023009 -0.000439 0.018486
13.05890 4.88958 5.19870 -0.003626 -0.003275 0.007548
8.77617 10.86926 6.91029 0.013007 -0.013421 -0.025073
10.24518 9.67548 2.69240 0.012622 -0.012900 -0.010485
1.35160 9.88070 11.89597 0.010962 0.007655 0.003100
1.04060 5.26904 0.45045 -0.013429 -0.021764 -0.000094
5.22718 10.35441 2.38603 -0.002331 -0.002098 0.003200
5.38508 11.61460 4.51869 -0.004973 -0.002134 0.014533
2.21856 9.19656 6.16672 0.000626 0.002100 0.001871
2.07272 7.92523 4.03583 -0.002059 -0.003102 -0.016207
6.49774 11.54575 6.67058 -0.010851 -0.005463 0.000631
7.51983 0.06935 7.70700 -0.004186 0.000426 0.004138
3.60815 1.70863 8.49479 0.009609 0.006319 0.004981
2.57998 13.13039 7.46218 -0.005456 -0.002089 0.000642
5.37143 6.16837 9.67409 0.006389 0.001907 -0.000996
8.93627 3.27138 11.84934 -0.000458 0.003695 0.007436
10.28864 7.69772 0.75364 0.001388 -0.004660 0.011800
12.03299 9.43202 0.82234 0.023744 0.011930 0.009802
10.14571 11.45299 11.01667 0.004728 0.015084 -0.020872
8.40464 9.71027 10.91483 -0.016438 -0.008910 -0.015962
1.24804 11.84551 0.07106 -0.003621 0.001208 0.003240
1.81118 12.53027 2.39237 -0.005640 -0.000755 0.002577
11.07556 13.06042 3.21985 0.010548 -0.002388 -0.004100
10.51569 12.27548 0.94592 -0.001298 0.002427 -0.007216
1.47693 1.81792 7.60665 -0.000511 -0.003100 0.016067
10.92455 12.20248 7.67397 0.011427 0.005111 -0.018979
9.80712 1.08391 11.93351 0.008609 0.000278 -0.000653
9.16224 1.88963 0.70729 0.011059 -0.001508 -0.001882
13.28767 2.67923 1.64037 -0.003068 -0.000066 0.006481
0.48788 1.82443 12.88049 0.002869 -0.000256 -0.001482
8.97350 4.06353 1.17329 0.013890 -0.002118 -0.013823
7.05793 5.23862 2.21843 -0.001703 -0.000936 -0.003546
8.49570 4.12598 6.11612 -0.012730 0.006164 0.010145
10.39589 2.89121 5.06145 0.011155 -0.003296 0.003882
7.26632 9.08728 7.19941 -0.015522 0.001068 0.007814
3.14708 6.13356 7.15052 0.008921 -0.003380 -0.010133
1.12279 10.11587 9.26075 0.006263 0.008798 0.007271
13.42964 12.11079 9.90558 -0.001653 0.006605 -0.003536
3.59304 0.30394 11.54136 -0.010943 0.009499 -0.002393
4.76024 11.65449 11.00455 -0.017751 0.008060 0.002416
13.23012 3.34227 11.20768 -0.005020 0.027069 0.010516
11.51121 3.40412 9.41238 0.001103 0.002288 -0.006155
1.17794 4.99082 6.91397 -0.002617 -0.005496 0.002737
2.91198 4.38244 8.56888 0.001825 -0.002466 -0.004155
11.82920 7.27569 3.70028 0.006255 -0.019504 0.002246
9.73545 8.40825 8.19606 -0.009064 0.015663 -0.000460
7.80003 10.63425 2.41711 -0.004876 0.009160 0.009108
6.37256 12.53133 1.69538 0.019732 -0.008903 0.011920
7.85586 1.42367 5.00464 0.004818 -0.006836 -0.004494
9.29430 12.98981 5.70050 -0.015880 0.008788 -0.007568
4.00344 2.69771 3.03289 0.003871 0.002103 0.002177
2.83251 3.44767 0.95441 0.012166 0.000966 0.013167
5.88386 1.50981 12.04443 0.001193 -0.001983 0.006794
7.07181 0.86182 0.61876 -0.000735 -0.003104 -0.004259
11.27509 6.60487 10.32497 0.002269 -0.002524 0.002778
3.76196 2.84429 12.19379 -0.004833 -0.002830 -0.000076
-----------------------------------------------------------------------------------
total drift: -0.034582 -0.069877 0.048568
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5043657220 eV
energy without entropy= -1428.5540631557 energy(sigma->0) = -1428.52093153
d Force = 0.1340540E-03[ 0.224E-04, 0.246E-03] d Energy = 0.1344448E-03-0.391E-06
d Force = 0.5761595E+00[ 0.576E+00, 0.576E+00] d Ewald = 0.5761584E+00 0.107E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.6297251E-03 (-0.1262689E-01)
number of electron 692.0000054 magnetization
augmentation part 29.5161277 magnetization
free energy = -0.142850499883E+04 energy without entropy= -0.142855466098E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.2400564E-03 (-0.3146201E-03)
number of electron 692.0000054 magnetization
augmentation part 29.5161091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8481
0.8481
free energy = -0.142850523889E+04 energy without entropy= -0.142855506742E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) : 0.1845727E-04 (-0.9949340E-05)
number of electron 692.0000054 magnetization
augmentation part 29.5158196 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3494
0.9109 1.7879
free energy = -0.142850522043E+04 energy without entropy= -0.142855495203E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 932
total energy-change (2. order) : 0.2971618E-05 (-0.6303995E-05)
number of electron 692.0000054 magnetization
augmentation part 29.5158196 magnetization
free energy = -0.142850521746E+04 energy without entropy= -0.142855500852E+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 -57.1273 2 -55.2132 3 -55.2333 4 -57.1484 5 -55.0765
6 -55.2790 7 -55.2940 8 -55.1795 9 -57.2119 10 -57.2367
11 -55.3207 12 -54.4045 13 -54.2878 14 -55.8346 15 -54.3403
16 -54.4585 17 -55.6522 18 -54.2364 19 -54.3354 20 -55.3778
21 -54.3919 22 -54.2281 23 -57.4027 24 -55.5139 25 -55.5094
26 -57.4449 27 -55.4149 28 -55.5202 29 -55.4864 30 -55.3366
31 -57.3841 32 -57.4308 33 -55.3061 34 -54.1060 35 -54.0628
36 -55.4204 37 -53.8708 38 -54.1329 39 -55.5644 40 -54.1301
41 -54.2963 42 -55.2426 43 -54.2594 44 -54.1180 45 -57.2918
46 -55.3171 47 -55.3988 48 -57.2817 49 -55.2679 50 -55.4700
51 -55.2391 52 -55.1847 53 -56.9284 54 -57.4811 55 -55.3607
56 -54.1949 57 -54.2829 58 -55.6887 59 -54.1672 60 -54.2620
61 -55.9674 62 -54.3740 63 -54.5465 64 -55.3879 65 -54.6557
66 -54.4980 67 -57.2012 68 -55.3740 69 -55.3771 70 -57.2675
71 -55.2196 72 -55.3215 73 -55.3665 74 -55.2980 75 -57.3065
76 -57.1590 77 -55.2896 78 -54.1553 79 -54.2109 80 -55.7363
81 -54.1196 82 -54.1696 83 -56.4384 84 -55.0218 85 -55.0223
86 -56.0367 87 -55.1690 88 -54.6092 89 -57.8607 90 -55.5898
91 -55.5960 92 -57.7094 93 -55.4023 94 -55.4312 95 -55.4122
96 -55.3901 97 -57.3383 98 -57.2833 99 -55.4394 100 -54.5341
101 -54.4198 102 -55.8514 103 -54.3038 104 -54.5113 105 -55.4497
106 -53.7763 107 -53.8377 108 -53.6418 109 -53.9682 110 -54.0339
111 -70.2531 112 -70.5916 113 -70.8902 114 -70.8564 115 -70.6719
116 -70.5546 117 -70.5831 118 -70.6787 119 -71.1778 120 -70.7821
121 -77.2331 122 -75.8243 123 -75.7925 124 -75.9154 125 -75.9772
126 -76.8525 127 -76.0788 128 -76.1704 129 -76.1295 130 -76.1379
131 -77.2946 132 -76.0757 133 -75.9193 134 -75.5137 135 -75.7420
136 -77.1742 137 -75.8331 138 -76.0060 139 -75.9955 140 -75.8683
141 -77.1090 142 -76.6785 143 -76.4301 144 -76.0523 145 -75.9715
146 -37.9418 147 -38.0920 148 -37.5959 149 -37.6064 150 -37.7303
151 -37.7414 152 -37.4659 153 -37.4913 154 -37.7365 155 -37.6370
156 -38.3930 157 -38.2025 158 -37.2716 159 -37.4038 160 -36.9504
161 -37.2739 162 -37.3239 163 -37.4090 164 -37.5655 165 -37.4336
166 -38.2743 167 -38.1052 168 -37.2360 169 -37.7080 170 -37.3997
171 -37.4258 172 -37.6130 173 -37.7112 174 -38.0243 175 -37.8605
176 -38.1596 177 -38.2494 178 -37.2506 179 -37.6634 180 -37.3545
181 -37.1852 182 -37.8656 183 -38.0961 184 -38.1691 185 -37.7263
186 -38.3134 187 -38.3498 188 -37.6826 189 -37.7233 190 -37.5839
191 -37.7996 192 -36.8667 193 -37.0253 194 -37.3191 195 -37.5586
196 -39.8331 197 -36.8053
E-fermi : -0.3766 XC(G=0): -7.3698 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9655 2.00000
2 -22.6502 2.00000
3 -22.6463 2.00000
4 -22.6238 2.00000
5 -22.6114 2.00000
6 -22.5625 2.00000
7 -22.5242 2.00000
8 -22.5144 2.00000
9 -22.4448 2.00000
10 -22.4255 2.00000
11 -22.3842 2.00000
12 -22.3774 2.00000
13 -22.3321 2.00000
14 -22.2852 2.00000
15 -22.2082 2.00000
16 -22.0834 2.00000
17 -22.0707 2.00000
18 -21.9604 2.00000
19 -21.9101 2.00000
20 -21.8680 2.00000
21 -21.8599 2.00000
22 -21.8410 2.00000
23 -21.7795 2.00000
24 -21.7212 2.00000
25 -21.4787 2.00000
26 -20.2514 2.00000
27 -19.9451 2.00000
28 -19.8813 2.00000
29 -19.8478 2.00000
30 -19.7602 2.00000
31 -19.7228 2.00000
32 -19.7147 2.00000
33 -19.6913 2.00000
34 -19.6430 2.00000
35 -19.3676 2.00000
36 -18.1377 2.00000
37 -18.0941 2.00000
38 -17.9631 2.00000
39 -17.9226 2.00000
40 -17.7371 2.00000
41 -17.2596 2.00000
42 -17.1184 2.00000
43 -17.1003 2.00000
44 -16.9553 2.00000
45 -16.8865 2.00000
46 -16.8300 2.00000
47 -16.7471 2.00000
48 -16.6728 2.00000
49 -16.5771 2.00000
50 -16.3800 2.00000
51 -16.0001 2.00000
52 -15.9391 2.00000
53 -15.8458 2.00000
54 -15.7366 2.00000
55 -15.6032 2.00000
56 -15.3476 2.00000
57 -15.2474 2.00000
58 -15.2451 2.00000
59 -15.0622 2.00000
60 -14.9940 2.00000
61 -14.9751 2.00000
62 -14.7616 2.00000
63 -14.7288 2.00000
64 -14.7031 2.00000
65 -14.4053 2.00000
66 -14.3105 2.00000
67 -14.2802 2.00000
68 -14.2025 2.00000
69 -14.1767 2.00000
70 -14.1573 2.00000
71 -14.0682 2.00000
72 -14.0185 2.00000
73 -13.9742 2.00000
74 -13.9521 2.00000
75 -13.9105 2.00000
76 -13.8531 2.00000
77 -13.6893 2.00000
78 -13.6208 2.00000
79 -13.4690 2.00000
80 -13.3635 2.00000
81 -13.0243 2.00000
82 -12.9001 2.00000
83 -12.8587 2.00000
84 -12.7798 2.00000
85 -12.6416 2.00000
86 -12.5538 2.00000
87 -12.5421 2.00000
88 -12.4871 2.00000
89 -12.4260 2.00000
90 -12.2652 2.00000
91 -12.1499 2.00000
92 -11.9785 2.00000
93 -11.9593 2.00000
94 -11.7241 2.00000
95 -11.6960 2.00000
96 -11.6005 2.00000
97 -11.4391 2.00000
98 -11.4261 2.00000
99 -11.2994 2.00000
100 -11.1980 2.00000
101 -11.1549 2.00000
102 -11.0505 2.00000
103 -11.0228 2.00000
104 -10.9766 2.00000
105 -10.9536 2.00000
106 -10.8803 2.00000
107 -10.8170 2.00000
108 -10.6696 2.00000
109 -10.6336 2.00000
110 -10.5472 2.00000
111 -10.5238 2.00000
112 -10.5116 2.00000
113 -10.3988 2.00000
114 -10.3589 2.00000
115 -10.3129 2.00000
116 -10.2504 2.00000
117 -10.2449 2.00000
118 -10.1844 2.00000
119 -10.1636 2.00000
120 -10.0861 2.00000
121 -10.0323 2.00000
122 -9.9873 2.00000
123 -9.8997 2.00000
124 -9.7789 2.00000
125 -9.6919 2.00000
126 -9.5477 2.00000
127 -9.4479 2.00000
128 -9.3958 2.00000
129 -9.3031 2.00000
130 -9.1972 2.00000
131 -9.1541 2.00000
132 -9.0955 2.00000
133 -9.0714 2.00000
134 -9.0214 2.00000
135 -8.9327 2.00000
136 -8.8384 2.00000
137 -8.7986 2.00000
138 -8.7814 2.00000
139 -8.7697 2.00000
140 -8.6863 2.00000
141 -8.6767 2.00000
142 -8.4477 2.00000
143 -8.3808 2.00000
144 -8.3264 2.00000
145 -8.2617 2.00000
146 -8.1196 2.00000
147 -8.0840 2.00000
148 -8.0650 2.00000
149 -7.9922 2.00000
150 -7.8881 2.00000
151 -7.8431 2.00000
152 -7.8273 2.00000
153 -7.7799 2.00000
154 -7.7716 2.00000
155 -7.6934 2.00000
156 -7.6515 2.00000
157 -7.6093 2.00000
158 -7.5536 2.00000
159 -7.5075 2.00000
160 -7.4046 2.00000
161 -7.3691 2.00000
162 -7.3258 2.00000
163 -7.2762 2.00000
164 -7.1946 2.00000
165 -7.1735 2.00000
166 -7.1366 2.00000
167 -7.1221 2.00000
168 -7.1021 2.00000
169 -7.0957 2.00000
170 -7.0791 2.00000
171 -7.0341 2.00000
172 -7.0128 2.00000
173 -6.9966 2.00000
174 -6.9875 2.00000
175 -6.9442 2.00000
176 -6.9136 2.00000
177 -6.8927 2.00000
178 -6.8683 2.00000
179 -6.8359 2.00000
180 -6.8034 2.00000
181 -6.7915 2.00000
182 -6.7740 2.00000
183 -6.7278 2.00000
184 -6.7186 2.00000
185 -6.6660 2.00000
186 -6.6616 2.00000
187 -6.6387 2.00000
188 -6.6145 2.00000
189 -6.5668 2.00000
190 -6.5503 2.00000
191 -6.4974 2.00000
192 -6.4551 2.00000
193 -6.4380 2.00000
194 -6.4154 2.00000
195 -6.3766 2.00000
196 -6.3568 2.00000
197 -6.3539 2.00000
198 -6.3333 2.00000
199 -6.3131 2.00000
200 -6.2713 2.00000
201 -6.2465 2.00000
202 -6.2063 2.00000
203 -6.1745 2.00000
204 -6.1594 2.00000
205 -6.1258 2.00000
206 -6.1029 2.00000
207 -6.0840 2.00000
208 -6.0739 2.00000
209 -6.0282 2.00000
210 -6.0107 2.00000
211 -5.9841 2.00000
212 -5.9728 2.00000
213 -5.9286 2.00000
214 -5.9221 2.00000
215 -5.8964 2.00000
216 -5.8838 2.00000
217 -5.8682 2.00000
218 -5.8448 2.00000
219 -5.8327 2.00000
220 -5.8039 2.00000
221 -5.7747 2.00000
222 -5.7457 2.00000
223 -5.7349 2.00000
224 -5.6896 2.00000
225 -5.6688 2.00000
226 -5.6594 2.00000
227 -5.6148 2.00000
228 -5.5943 2.00000
229 -5.5525 2.00000
230 -5.5299 2.00000
231 -5.5104 2.00000
232 -5.4972 2.00000
233 -5.4917 2.00000
234 -5.4407 2.00000
235 -5.4289 2.00000
236 -5.3745 2.00000
237 -5.3539 2.00000
238 -5.3324 2.00000
239 -5.3063 2.00000
240 -5.2836 2.00000
241 -5.2606 2.00000
242 -5.2331 2.00000
243 -5.2158 2.00000
244 -5.1841 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3800.37237 78.10471 -2992.95482 -179.15126 2244.60119 1109.02974
Hartree 6005.45864 9649.81328 6508.72199 -309.85662 1151.43188 203.82793
E(xc) -2772.85298 -2774.75596 -2772.53830 1.02373 5.69867 4.85543
Local -10839.68143-18454.46001-12208.64361 516.64523 -3326.63914 -1234.04592
n-local -1260.23797 -1259.18339 -1258.38136 -8.24287 -0.29236 -5.08725
augment 137.04077 139.30566 140.77799 -0.37686 2.32499 0.26406
Kinetic 11611.22652 11706.42395 11666.05209 -17.55556 -76.20522 -74.79635
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.1197392 -14.4526807 -16.6669509 2.4857839 0.9200061 4.0476304
in kB -12.5320170 -9.4729974 -10.9243390 1.6293050 0.6030172 2.6530159
external PRESSURE = -10.9764512 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 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 -0.033676850 0.000000000 0.074235440 0.000185589
0.000000000 -0.033676850 13.470739210 0.000000000 0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.242E+02 -.179E+02 -.569E+02 -.266E+02 0.193E+02 0.622E+02 0.241E+01 -.137E+01 -.522E+01 -.696E-04 0.569E-03 -.279E-04
0.228E+02 0.497E+02 0.547E+02 -.228E+02 -.547E+02 -.577E+02 0.534E-01 0.503E+01 0.300E+01 -.170E-03 -.201E-03 -.585E-03
0.380E+02 0.213E+02 0.613E+02 -.415E+02 -.220E+02 -.660E+02 0.352E+01 0.619E+00 0.463E+01 -.210E-03 -.139E-02 -.103E-02
-.115E+00 -.461E+02 -.370E+02 0.101E-01 0.511E+02 0.400E+02 0.109E+00 -.506E+01 -.294E+01 0.862E-03 0.478E-03 0.115E-02
-.276E+02 -.338E+02 -.466E+02 0.310E+02 0.343E+02 0.514E+02 -.334E+01 -.490E+00 -.477E+01 0.802E-03 -.251E-03 0.681E-03
0.381E+02 -.157E+02 -.445E+02 -.402E+02 0.171E+02 0.498E+02 0.210E+01 -.135E+01 -.534E+01 -.135E-02 0.113E-02 0.823E-03
0.440E+02 -.293E+02 -.179E+02 -.489E+02 0.324E+02 0.184E+02 0.483E+01 -.309E+01 -.423E+00 -.116E-02 0.399E-03 -.184E-03
-.145E+02 0.258E+02 0.247E+02 0.167E+02 -.272E+02 -.298E+02 -.222E+01 0.149E+01 0.507E+01 0.543E-03 -.246E-03 -.725E-03
-.398E+02 0.358E+02 0.207E+02 0.448E+02 -.388E+02 -.212E+02 -.494E+01 0.292E+01 0.469E+00 0.135E-02 -.500E-03 -.142E-02
0.562E+02 0.239E+01 0.315E+02 -.618E+02 -.422E+01 -.358E+02 0.559E+01 0.183E+01 0.431E+01 -.845E-04 -.371E-04 0.655E-03
0.942E+01 -.184E+02 0.176E+02 -.123E+02 0.202E+02 -.225E+02 0.290E+01 -.184E+01 0.485E+01 -.113E-02 0.633E-03 -.142E-02
-----------------------------------------------------------------------------------------------
0.898E+01 0.449E+01 0.604E+02 -.157E-11 0.902E-12 -.373E-12 -.902E+01 -.454E+01 -.603E+02 0.403E-02 -.233E-01 0.343E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59886 5.96260 11.85073 -0.007458 0.000268 -0.000531
0.29557 6.65778 12.44712 -0.010636 -0.012459 -0.002065
0.38502 7.93170 11.86885 -0.001327 -0.007047 0.001520
12.77558 8.04886 10.83964 -0.014892 0.013594 -0.022078
1.30968 8.87334 12.30436 -0.010195 -0.005735 -0.016235
2.12091 8.45444 13.35132 0.008758 -0.005118 -0.007190
2.04476 7.20445 0.43973 0.009347 -0.000798 -0.002003
1.13537 6.25427 -0.00546 0.006637 -0.006611 0.003977
2.89685 7.17016 1.65402 0.018435 -0.016681 0.027148
3.01696 9.31462 0.72162 0.008883 -0.008039 0.005167
3.66000 9.05803 3.08691 0.003646 -0.003854 -0.020363
4.59274 10.08277 3.22723 -0.003851 -0.000503 0.008179
4.67719 10.79334 4.42517 0.001843 -0.001062 0.000306
3.82359 10.45431 5.47290 0.002148 0.004325 0.011821
2.89546 9.41465 5.34001 -0.000891 -0.000230 -0.000039
2.81308 8.71618 4.15032 -0.000061 0.001414 -0.001443
4.46605 12.25197 6.98794 -0.007026 -0.022023 0.000376
5.85443 12.35152 7.01556 -0.013121 0.000063 0.006419
6.43624 0.01087 7.61916 -0.011323 0.002184 0.001022
5.62423 1.01764 8.14243 0.011602 0.014239 0.009088
4.23146 0.92612 8.06940 0.011274 -0.002692 -0.002114
3.65706 13.27452 7.46929 0.010146 -0.008548 0.002918
7.17992 2.03815 9.83558 -0.002253 -0.002559 -0.001957
7.29842 3.40615 10.40590 -0.000149 0.003999 0.004188
6.33915 4.22019 9.79564 0.001641 0.006238 0.003625
5.65408 3.42568 8.75673 0.004662 -0.007603 -0.005622
6.13314 5.54981 10.14657 -0.004228 0.009914 -0.001689
7.00720 6.03072 11.11217 -0.005070 -0.002679 -0.001730
7.98666 5.22475 11.69757 -0.003536 -0.000630 0.004165
8.15806 3.88072 11.38920 -0.000483 0.000917 0.005964
8.84015 6.07773 12.54888 -0.000747 0.002808 0.009713
7.20058 7.42263 11.59359 0.002099 0.006161 0.005584
9.26187 8.53460 12.53274 -0.000118 -0.004515 0.005503
10.26694 8.50789 0.03289 0.004145 0.011137 -0.002508
11.25826 9.47858 0.05969 0.003398 -0.001842 -0.002012
11.22682 10.49756 12.61984 0.011348 0.012698 -0.010020
10.18924 10.60358 11.69476 0.007812 -0.006308 -0.002474
9.20769 9.62007 11.64402 0.007982 0.005234 -0.001841
12.58186 11.97259 0.39294 0.006158 0.004434 0.000369
0.45070 12.10353 0.76762 0.011947 0.001119 0.004429
0.76906 12.49735 2.07266 -0.008634 -0.000783 -0.005109
13.20770 12.79271 2.96427 0.004470 0.007260 0.002845
11.87315 12.77016 2.53596 0.010305 0.000646 -0.004303
11.55515 12.34586 1.26250 0.007869 0.007013 0.011849
12.55660 12.30330 5.25607 0.025506 0.022602 -0.012765
12.61008 13.01643 6.53566 0.004426 -0.004170 -0.002431
0.19234 0.46720 6.50498 0.003309 -0.007604 -0.001773
0.67386 0.52210 5.08137 0.008729 0.001307 -0.010651
0.61387 1.15443 7.63947 0.005757 -0.005272 -0.013697
13.31756 0.94307 8.78805 -0.000365 0.012339 0.001025
12.15358 0.17984 8.76284 0.003971 -0.004953 -0.009092
11.78722 12.87061 7.63969 -0.011323 -0.001632 0.016769
11.45909 0.28216 10.05681 -0.002172 -0.000386 0.010669
0.04745 1.46976 10.20000 0.002088 -0.010327 0.006529
11.92437 1.44447 12.21403 0.009525 0.001426 -0.006275
10.57425 1.45496 12.61078 -0.000754 0.004374 0.010510
10.21019 1.92951 0.41064 0.010619 -0.001568 -0.001545
11.18403 2.39203 1.29730 0.001420 0.000528 0.004916
12.52921 2.36193 0.92355 -0.001572 -0.002522 -0.003814
12.90118 1.86209 13.13721 -0.010590 -0.001227 -0.004433
9.78829 3.37767 3.05472 0.015569 -0.005278 -0.005760
8.84283 4.02294 2.25058 -0.007667 0.003804 0.002903
7.77463 4.70163 2.84177 0.001323 -0.005553 0.001640
7.64340 4.73930 4.22768 -0.001408 0.000486 -0.011850
8.58587 4.07973 5.02877 -0.004424 -0.004116 -0.001071
9.64729 3.39672 4.44986 -0.009249 0.006957 -0.001178
5.40996 5.36128 5.39033 -0.014149 0.003486 0.002162
5.13498 6.50166 6.33594 -0.011505 -0.003318 -0.000158
6.24333 7.35728 6.32497 -0.013318 0.003967 0.012246
7.18521 6.87026 5.29706 0.017435 0.004230 -0.016508
6.39192 8.43613 7.19245 -0.000296 -0.002344 -0.006786
5.32288 8.63986 8.05224 -0.003869 -0.002741 0.000482
4.16902 7.85431 8.01242 0.007587 -0.003968 -0.004620
4.04238 6.75128 7.16594 -0.006260 -0.000134 0.000127
3.16737 8.47667 8.92150 -0.024558 0.009150 0.021929
5.12483 9.73815 9.02602 0.005295 0.008628 0.006283
3.06042 10.76596 9.99136 -0.003231 -0.003962 0.001601
1.69675 10.91834 9.71748 0.007562 0.000146 0.003024
1.02816 12.08872 10.06618 0.002623 0.004171 0.000321
1.73300 13.16932 10.60465 -0.010960 0.007328 -0.001063
3.06262 12.97336 10.99364 -0.004448 0.006574 0.002815
3.71958 11.77567 10.71344 -0.010802 -0.006962 -0.001878
1.49235 3.62207 10.04581 0.006907 0.002720 -0.009427
0.09226 3.04482 10.19823 -0.002070 -0.006898 -0.026522
12.56771 3.57146 9.20741 -0.013280 0.003187 0.011145
12.96487 4.28780 8.12931 0.005846 -0.002653 0.006308
0.90371 4.51160 7.85431 0.009407 0.005975 -0.011508
1.85911 4.16663 8.74742 0.012482 0.001346 -0.008933
11.07663 5.85480 7.91227 -0.012470 -0.003763 0.023833
10.86980 6.98140 6.99548 0.004579 0.002776 0.000102
11.51723 6.69579 5.78434 0.005556 -0.004809 0.005403
12.30651 5.45128 5.97485 -0.006913 0.014138 -0.007608
11.39385 7.52213 4.66911 -0.010726 0.013477 -0.001330
10.63391 8.66894 4.88078 -0.007931 0.002690 0.010265
10.10913 9.00180 6.13192 -0.006232 0.007351 -0.007311
10.18598 8.16518 7.23377 0.008275 -0.016646 -0.001380
9.33194 10.25118 6.00547 0.012459 -0.022051 -0.011609
10.10199 9.65380 3.90052 -0.007226 0.005606 -0.013021
8.61528 11.68366 4.11803 -0.003644 0.005315 0.004451
7.82139 11.57245 2.97148 0.000075 -0.008697 0.002703
7.02833 12.64457 2.55867 -0.002957 0.003945 0.000397
7.03069 0.36205 3.33810 0.003662 -0.008151 -0.005722
7.87008 0.48704 4.45127 -0.008996 0.006111 -0.004864
8.66257 12.89643 4.81879 0.000550 -0.015262 0.003263
5.58234 1.72403 1.93993 0.007178 -0.008760 -0.004778
4.39327 2.45186 2.04442 0.009793 -0.004548 0.009895
3.75308 2.86599 0.87891 0.002823 -0.001360 -0.001232
4.27992 2.51626 13.09360 0.004763 -0.006468 0.009392
5.46457 1.78431 13.01291 -0.003093 -0.002998 -0.005164
6.13483 1.41180 0.69561 0.005704 -0.006506 0.004037
12.05991 6.85549 10.93464 -0.007413 -0.021458 0.011570
3.39949 8.48612 1.81190 0.004573 -0.004057 0.009573
6.18662 2.12643 8.82656 -0.007754 0.007377 -0.009999
8.40297 7.41461 12.34485 -0.009898 0.015326 0.001008
13.38877 13.00238 4.36212 -0.016106 -0.021710 -0.010252
12.28272 1.02817 10.89933 0.013506 0.015535 -0.001981
6.71891 5.61688 4.88100 -0.006675 -0.009313 -0.009437
3.76763 9.64373 9.45988 -0.020919 0.000098 0.008652
12.04816 5.02031 7.32192 -0.008395 0.004441 0.002319
9.30892 10.56473 4.64208 -0.000634 -0.004431 0.002448
3.78489 11.07708 6.69486 0.009530 0.005426 0.001636
12.17269 4.84197 12.09852 -0.017679 -0.026460 0.004469
12.53283 8.95481 10.05473 0.005033 0.007179 -0.006950
3.09695 6.23969 2.42018 -0.011024 -0.006555 -0.010186
3.32464 10.48766 0.58371 0.008433 0.033522 -0.004293
12.25688 11.44085 12.60955 0.001380 0.000883 -0.014075
7.76120 1.02295 10.17742 0.007171 -0.018475 0.011085
4.79895 3.80260 7.96693 -0.006032 0.006432 -0.010885
9.75857 5.71492 13.26601 0.015019 0.007579 0.018761
6.48788 8.39198 11.38063 -0.001848 0.021279 -0.005087
10.93721 2.76434 2.60990 -0.002097 0.001726 -0.003686
11.94807 11.26973 5.01471 -0.004772 -0.015167 -0.014398
1.50144 1.25952 4.57781 0.008003 0.005077 0.009302
10.35147 13.28602 10.27510 -0.000476 -0.008351 -0.011020
2.25634 3.69253 11.01484 0.014853 -0.002893 0.008432
1.23429 0.98955 10.83835 -0.017549 0.008596 -0.008527
4.71027 4.41199 5.10413 0.007001 -0.006973 -0.007868
8.17978 7.42985 4.85554 -0.018298 -0.011667 0.002270
2.02824 8.07579 9.13327 0.020656 0.001014 -0.003696
5.93777 10.57867 9.36462 -0.018064 -0.003174 0.001558
6.20214 1.43399 3.14348 0.009907 -0.003254 0.005039
10.52095 5.64643 8.99022 0.009309 0.011479 -0.038943
13.05893 4.88931 5.19875 -0.003279 -0.003905 0.006841
8.77620 10.86932 6.91004 -0.004768 0.007791 0.003590
10.24578 9.67473 2.69275 0.003977 -0.010736 0.035127
1.35213 9.88052 11.89642 0.007104 0.008776 -0.001617
1.04003 5.26873 0.45011 -0.008845 -0.013014 -0.000423
5.22695 10.35418 2.38619 0.001160 0.000673 0.001485
5.38502 11.61470 4.51944 -0.002745 0.000130 0.013274
2.21887 9.19684 6.16662 -0.003822 -0.000542 0.005013
2.07275 7.92518 4.03506 -0.002402 -0.001760 -0.011693
6.49751 11.54521 6.67044 -0.008324 -0.006397 0.000893
7.51966 0.06940 7.70720 0.001868 0.000821 0.003725
3.60848 1.70907 8.49513 0.007502 0.004888 0.003231
2.58001 13.13036 7.46221 -0.007356 -0.002361 0.001105
5.37168 6.16843 9.67403 0.008067 0.001846 0.000584
8.93612 3.27160 11.84954 -0.002688 0.006386 0.006649
10.28865 7.69822 0.75345 0.001605 -0.003930 0.012588
12.03366 9.43268 0.82234 0.013818 0.009980 0.001594
10.14603 11.45280 11.01657 0.005191 0.014742 -0.020901
8.40425 9.70966 10.91456 -0.009837 -0.005267 -0.012402
1.24807 11.84547 0.07098 0.001069 -0.001022 -0.004032
1.81102 12.53027 2.39256 -0.001861 -0.001504 0.001172
11.07574 13.06047 3.22011 0.012558 -0.004055 -0.009754
10.51590 12.27558 0.94575 -0.004741 0.001604 -0.011055
1.47712 1.81801 7.60745 -0.007021 -0.010303 0.009587
10.92485 12.20246 7.67310 -0.000174 -0.001583 -0.013768
9.80732 1.08382 11.93330 0.007445 -0.000024 -0.001066
9.16251 1.88956 0.70722 0.004524 -0.001529 0.001381
13.28767 2.67932 1.64086 -0.002623 -0.000523 0.005360
0.48793 1.82438 12.88040 0.001771 -0.000180 -0.002003
8.97408 4.06336 1.17298 0.012297 -0.001343 -0.009957
7.05802 5.23847 2.21864 -0.003155 -0.000107 -0.005194
8.49504 4.12635 6.11625 -0.010656 0.004148 0.004272
10.39586 2.89140 5.06113 0.013088 -0.004749 0.008070
7.26598 9.08765 7.19984 -0.018027 -0.004671 0.004441
3.14720 6.13317 7.15005 0.008158 0.000137 -0.006998
1.12281 10.11565 9.26073 0.004835 0.013660 0.009376
13.42958 12.11093 9.90538 -0.003629 0.009829 -0.002763
3.59284 0.30461 11.54146 -0.009391 0.010239 -0.001563
4.75959 11.65478 11.00465 -0.010658 0.008042 0.004772
13.23027 3.34323 11.20729 -0.006086 0.023138 0.011544
11.51108 3.40422 9.41216 -0.002257 0.001165 -0.003063
1.17790 4.99060 6.91403 -0.000193 -0.001912 -0.003958
2.91219 4.38233 8.56876 -0.013356 -0.005868 -0.002007
11.82948 7.27478 3.70051 0.002137 -0.012382 0.001419
9.73511 8.40904 8.19583 -0.008508 0.010827 0.004490
7.79971 10.63400 2.41694 -0.003819 0.012845 0.012401
6.37321 12.53069 1.69551 0.017317 -0.005691 0.010797
7.85610 1.42393 5.00484 0.004965 -0.006290 -0.003889
9.29382 12.99039 5.70050 -0.009836 0.006057 -0.000967
4.00342 2.69793 3.03313 0.003665 0.001870 0.004304
2.83291 3.44780 0.95506 0.009636 0.002082 0.010887
5.88411 1.50962 12.04437 -0.003436 0.000494 0.015755
7.07188 0.86165 0.61836 -0.004507 -0.001256 -0.001235
11.27491 6.60451 10.32496 0.003583 -0.000910 0.002494
3.76203 2.84397 12.19410 -0.002990 -0.003265 0.003011
-----------------------------------------------------------------------------------
total drift: -0.039887 -0.067337 0.049444
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5052174582 eV
energy without entropy= -1428.5550085173 energy(sigma->0) = -1428.52181448
d Force = 0.8330594E-03[ 0.339E-03, 0.133E-02] d Energy = 0.8517361E-03-0.187E-04
d Force = 0.1391986E+01[ 0.139E+01, 0.139E+01] d Ewald = 0.1391987E+01-0.119E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000852 1 .order -0.000833 -0.001327 -0.000339
(g-gl).g = 0.334E-02 g.g = 0.352E-02 gl.gl = 0.436E-02
g(Force) = 0.352E-02 g(Stress)= 0.000E+00 ortho = 0.129E-03
gamma = 0.76582
trial = 0.36621
opt step = 0.49214 (harmonic = 0.49214) maximal distance =0.00129397
next E = -1428.505257 (d E = -0.00089)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.3921207E-04 (-0.1499577E-02)
number of electron 692.0000053 magnetization
augmentation part 29.5156896 magnetization
free energy = -0.142850525964E+04 energy without entropy= -0.142855500564E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.2968858E-04 (-0.3904701E-04)
number of electron 692.0000053 magnetization
augmentation part 29.5157104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8325
0.8325
free energy = -0.142850528933E+04 energy without entropy= -0.142855510698E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 548
total energy-change (2. order) : 0.2485060E-05 (-0.1100757E-05)
number of electron 692.0000053 magnetization
augmentation part 29.5157104 magnetization
free energy = -0.142850528685E+04 energy without entropy= -0.142855507137E+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 -57.1278 2 -55.2129 3 -55.2330 4 -57.1477 5 -55.0762
6 -55.2789 7 -55.2939 8 -55.1793 9 -57.2112 10 -57.2375
11 -55.3206 12 -54.4044 13 -54.2883 14 -55.8344 15 -54.3408
16 -54.4589 17 -55.6517 18 -54.2363 19 -54.3350 20 -55.3772
21 -54.3918 22 -54.2279 23 -57.4029 24 -55.5138 25 -55.5092
26 -57.4448 27 -55.4148 28 -55.5202 29 -55.4864 30 -55.3365
31 -57.3847 32 -57.4314 33 -55.3062 34 -54.1052 35 -54.0626
36 -55.4205 37 -53.8703 38 -54.1325 39 -55.5653 40 -54.1307
41 -54.2963 42 -55.2427 43 -54.2594 44 -54.1182 45 -57.2924
46 -55.3174 47 -55.3986 48 -57.2814 49 -55.2678 50 -55.4699
51 -55.2393 52 -55.1850 53 -56.9283 54 -57.4806 55 -55.3611
56 -54.1953 57 -54.2831 58 -55.6890 59 -54.1677 60 -54.2622
61 -55.9675 62 -54.3741 63 -54.5464 64 -55.3885 65 -54.6560
66 -54.4980 67 -57.2014 68 -55.3744 69 -55.3775 70 -57.2669
71 -55.2199 72 -55.3219 73 -55.3670 74 -55.2984 75 -57.3057
76 -57.1582 77 -55.2890 78 -54.1550 79 -54.2107 80 -55.7363
81 -54.1197 82 -54.1694 83 -56.4391 84 -55.0221 85 -55.0224
86 -56.0367 87 -55.1689 88 -54.6091 89 -57.8595 90 -55.5901
91 -55.5964 92 -57.7096 93 -55.4025 94 -55.4316 95 -55.4123
96 -55.3904 97 -57.3392 98 -57.2822 99 -55.4390 100 -54.5344
101 -54.4195 102 -55.8512 103 -54.3040 104 -54.5116 105 -55.4492
106 -53.7763 107 -53.8377 108 -53.6412 109 -53.9683 110 -54.0338
111 -70.2517 112 -70.5904 113 -70.8880 114 -70.8556 115 -70.6707
116 -70.5539 117 -70.5834 118 -70.6788 119 -71.1789 120 -70.7828
121 -77.2323 122 -75.8277 123 -75.7916 124 -75.9141 125 -75.9800
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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 -3800.69902 78.14845 -2993.15011 -179.46876 2244.31501 1108.79002
Hartree 6005.21479 9649.74386 6508.66648 -309.95797 1151.28338 203.59273
E(xc) -2772.84782 -2774.74862 -2772.53265 1.02349 5.69948 4.85530
Local -10839.13139-18454.39324-12208.42567 517.03024 -3326.20063 -1233.55827
n-local -1260.21645 -1259.17197 -1258.36340 -8.23250 -0.28192 -5.09074
augment 137.04217 139.30561 140.78100 -0.37801 2.32355 0.26347
Kinetic 11611.20950 11706.31340 11666.05564 -17.57749 -76.30078 -74.79621
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.1291410 -14.5034184 -16.6696167 2.4389901 0.8380937 4.0563112
in kB -12.5381794 -9.5062534 -10.9260862 1.5986340 0.5493278 2.6587058
external PRESSURE = -10.9901730 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 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 -0.033676850 0.000000000 0.074235440 0.000185589
0.000000000 -0.033676850 13.470739210 0.000000000 0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.898E+01 0.445E+01 0.603E+02 0.711E-13 -.172E-11 -.111E-11 -.901E+01 -.454E+01 -.603E+02 -.908E-02 0.188E-01 0.247E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59862 5.96228 11.85078 -0.000818 0.015041 -0.002763
0.29554 6.65761 12.44717 -0.014686 -0.010491 -0.006317
0.38497 7.93158 11.86886 -0.000677 -0.006821 0.001688
12.77556 8.04884 10.83966 -0.015938 0.013193 -0.023639
1.30971 8.87322 12.30431 -0.011569 -0.005008 -0.018557
2.12100 8.45445 13.35111 0.013955 -0.005929 -0.001227
2.04485 7.20447 0.43959 0.009133 -0.001718 -0.002019
1.13538 6.25427 -0.00553 0.007812 -0.010784 0.006966
2.89682 7.17014 1.65391 0.021848 -0.022831 0.033099
3.01716 9.31482 0.72154 0.002523 -0.026237 0.006331
3.66001 9.05800 3.08694 0.004910 -0.002448 -0.020771
4.59273 10.08282 3.22733 -0.005676 -0.002209 0.009388
4.67720 10.79341 4.42530 0.001072 -0.003367 -0.001978
3.82359 10.45422 5.47290 0.003233 0.008857 0.017409
2.89546 9.41462 5.33992 -0.001111 0.001740 0.004470
2.81304 8.71619 4.15035 0.000064 -0.001516 -0.007690
4.46602 12.25193 6.98809 -0.001984 -0.022046 0.000440
5.85451 12.35138 7.01557 -0.017771 0.003525 0.008799
6.43625 0.01083 7.61913 -0.014017 0.001149 0.001001
5.62419 1.01761 8.14239 0.012529 0.014724 0.009033
4.23140 0.92620 8.06939 0.014088 -0.003289 -0.001515
3.65705 13.27454 7.46937 0.009471 -0.009258 0.002640
7.18000 2.03805 9.83564 -0.009243 0.006010 -0.006296
7.29846 3.40620 10.40597 -0.003515 0.003864 0.001561
6.33915 4.22031 9.79569 0.003579 0.000246 0.002447
5.65403 3.42575 8.75661 0.011906 -0.011048 0.000804
6.13324 5.54988 10.14666 -0.007915 0.011409 -0.004187
7.00716 6.03084 11.11225 -0.002189 -0.003198 0.000564
7.98667 5.22482 11.69770 -0.006001 0.002227 0.003940
8.15798 3.88086 11.38930 0.002045 -0.002665 0.007309
8.84020 6.07775 12.54904 -0.007635 0.007675 0.005757
7.20051 7.42282 11.59355 0.007994 -0.001151 0.009213
9.26180 8.53464 12.53272 0.000813 -0.004872 0.006179
10.26690 8.50804 0.03280 0.008032 0.012989 -0.000688
11.25841 9.47874 0.05959 0.003146 -0.007702 0.001981
11.22698 10.49757 12.61976 0.013957 0.015515 -0.011164
10.18940 10.60353 11.69475 0.002558 -0.007984 -0.005281
9.20763 9.62001 11.64396 0.011651 0.008822 -0.003048
12.58195 11.97263 0.39299 0.005038 0.003795 -0.005336
0.45072 12.10352 0.76746 0.013594 0.002596 0.011284
0.76910 12.49729 2.07255 -0.011386 -0.000050 -0.004084
13.20772 12.79269 2.96415 0.006296 0.007502 0.003783
11.87315 12.77017 2.53589 0.011483 0.000960 -0.004813
11.55521 12.34591 1.26233 0.008068 0.009508 0.018416
12.55658 12.30308 5.25595 0.033525 0.038733 -0.008525
12.60990 13.01635 6.53571 0.009720 -0.004780 -0.012364
0.19222 0.46706 6.50496 0.006110 -0.004943 0.000240
0.67383 0.52208 5.08144 0.008561 -0.000495 -0.011807
0.61391 1.15433 7.63944 0.008586 -0.003926 -0.015984
13.31770 0.94307 8.78796 -0.006990 0.010531 0.005592
12.15369 0.17982 8.76282 0.003812 -0.005902 -0.012826
11.78716 12.87059 7.63959 -0.009937 0.001403 0.023305
11.45917 0.28215 10.05666 -0.003714 0.000018 0.015103
0.04736 1.46992 10.19998 0.004503 -0.013819 0.006316
11.92433 1.44457 12.21411 0.011250 -0.000457 -0.011129
10.57426 1.45495 12.61076 -0.001561 0.005437 0.012935
10.21021 1.92948 0.41066 0.014050 -0.001799 -0.003099
11.18414 2.39200 1.29725 -0.002417 0.001706 0.007944
12.52928 2.36196 0.92366 -0.000450 -0.003818 -0.007894
12.90120 1.86213 13.13721 -0.010451 -0.000313 -0.001913
9.78835 3.37770 3.05470 0.016398 -0.006076 -0.005743
8.84297 4.02287 2.25051 -0.013000 0.006847 0.004025
7.77463 4.70154 2.84181 0.005439 -0.007846 -0.002649
7.64337 4.73918 4.22767 -0.005558 0.003774 -0.012828
8.58571 4.07971 5.02876 0.000574 -0.007001 0.002425
9.64725 3.39676 4.44985 -0.010754 0.007767 -0.001327
5.40989 5.36116 5.39021 -0.015534 0.001465 0.001579
5.13481 6.50157 6.33591 -0.006435 -0.001782 -0.002459
6.24322 7.35722 6.32488 -0.015829 0.005778 0.015786
7.18501 6.87019 5.29712 0.031729 0.009330 -0.025956
6.39183 8.43612 7.19241 0.003020 -0.002786 -0.008818
5.32295 8.63987 8.05224 -0.010210 -0.002369 0.004523
4.16902 7.85435 8.01245 0.009546 -0.006552 -0.007728
4.04233 6.75129 7.16591 -0.008928 -0.000382 0.001581
3.16752 8.47663 8.92146 -0.042996 0.008252 0.029765
5.12470 9.73811 9.02617 0.013464 0.019100 0.008674
3.06030 10.76603 9.99147 -0.005892 -0.001466 0.002182
1.69655 10.91844 9.71752 0.014208 -0.002707 0.002697
1.02812 12.08887 10.06615 0.002048 0.003324 0.000656
1.73300 13.16940 10.60469 -0.012142 0.008478 -0.001804
3.06262 12.97355 10.99372 -0.007862 0.006848 0.002356
3.71942 11.77588 10.71355 -0.009902 -0.012404 -0.003986
1.49238 3.62209 10.04589 0.005560 0.002935 -0.017182
0.09230 3.04492 10.19814 -0.004287 -0.007312 -0.022871
12.56764 3.57150 9.20742 -0.011332 0.004488 0.009200
12.96476 4.28781 8.12931 0.010857 -0.002185 0.006487
0.90373 4.51162 7.85429 0.003670 0.003842 -0.009282
1.85902 4.16657 8.74740 0.020461 0.003036 -0.008608
11.07672 5.85503 7.91197 -0.022746 -0.014182 0.049405
10.86990 6.98133 6.99536 -0.001192 0.014997 0.000864
11.51732 6.69583 5.78422 0.005222 -0.007568 0.009151
12.30654 5.45123 5.97486 -0.005636 0.015027 -0.009795
11.39380 7.52212 4.66908 -0.011083 0.015393 -0.001564
10.63378 8.66895 4.88099 -0.004717 -0.001621 0.006215
10.10902 9.00175 6.13207 -0.008774 0.012574 -0.009737
10.18589 8.16522 7.23380 0.012206 -0.024164 -0.000989
9.33183 10.25129 6.00553 0.018385 -0.031487 -0.018288
10.10193 9.65370 3.90085 -0.005745 0.007030 -0.033343
8.61517 11.68363 4.11808 -0.003371 0.006917 0.004404
7.82129 11.57238 2.97148 0.003771 -0.012382 0.004881
7.02844 12.64445 2.55876 -0.006663 0.009217 -0.001628
7.03073 0.36209 3.33816 0.006721 -0.012909 -0.006186
7.87015 0.48711 4.45140 -0.012724 0.006955 -0.008057
8.66248 12.89649 4.81886 0.000401 -0.019024 0.001648
5.58238 1.72399 1.93999 0.006087 -0.008915 -0.005844
4.39323 2.45186 2.04453 0.013105 -0.005322 0.011134
3.75314 2.86597 0.87905 0.002070 -0.001471 -0.001550
4.27999 2.51618 13.09373 0.001641 -0.004850 0.008124
5.46461 1.78423 13.01299 -0.002019 -0.003906 -0.010447
6.13481 1.41173 0.69561 0.008831 -0.008475 0.005484
12.05982 6.85540 10.93470 -0.008916 -0.022824 0.011613
3.39963 8.48606 1.81182 0.004915 -0.002471 0.010938
6.18667 2.12641 8.82648 -0.007545 0.010360 -0.008937
8.40288 7.41461 12.34494 -0.010011 0.018188 0.001289
13.38889 13.00236 4.36209 -0.019026 -0.024476 -0.011073
12.28262 1.02825 10.89930 0.016384 0.016962 -0.002978
6.71882 5.61686 4.88090 -0.008475 -0.010666 -0.008544
3.76755 9.64376 9.46007 -0.018720 -0.004159 0.005321
12.04821 5.02037 7.32193 -0.010003 0.006528 -0.000033
9.30878 10.56471 4.64209 0.000270 -0.005492 0.005422
3.78497 11.07699 6.69508 0.008205 0.001429 -0.002349
12.17243 4.84179 12.09848 -0.021608 -0.032896 0.005498
12.53291 8.95482 10.05466 0.006031 0.003673 -0.004826
3.09686 6.23954 2.42017 -0.013583 0.000431 -0.016314
3.32473 10.48771 0.58391 0.011479 0.043937 -0.005163
12.25715 11.44095 12.60954 -0.001645 -0.001645 -0.016832
7.76106 1.02285 10.17740 0.010115 -0.023791 0.013737
4.79895 3.80255 7.96681 -0.008379 0.007943 -0.013700
9.75861 5.71522 13.26616 0.018939 0.005995 0.022260
6.48800 8.39219 11.38061 -0.004201 0.026327 -0.006754
10.93728 2.76438 2.60989 -0.001726 0.001444 -0.002900
11.94818 11.26975 5.01437 -0.010783 -0.026180 -0.017725
1.50149 1.25948 4.57797 0.008683 0.005716 0.010226
10.35156 13.28591 10.27493 0.000280 -0.008853 -0.012132
2.25653 3.69251 11.01469 0.017015 -0.003241 0.012044
1.23433 0.98959 10.83830 -0.019841 0.011718 -0.008198
4.71032 4.41176 5.10394 0.008873 -0.005188 -0.007905
8.17974 7.42981 4.85545 -0.028276 -0.016568 0.006549
2.02818 8.07571 9.13333 0.033032 0.004188 -0.006544
5.93760 10.57890 9.36476 -0.024781 -0.009962 -0.001042
6.20231 1.43387 3.14336 0.007049 0.000565 0.005735
10.52072 5.64657 8.99014 0.016607 0.015899 -0.056243
13.05895 4.88921 5.19876 -0.003527 -0.004596 0.007104
8.77621 10.86934 6.90995 -0.009729 0.013989 0.011115
10.24599 9.67447 2.69287 0.003266 -0.012065 0.048545
1.35231 9.88046 11.89657 0.005910 0.009095 -0.003195
1.03983 5.26862 0.44999 -0.007289 -0.009902 -0.000625
5.22687 10.35410 2.38624 0.002392 0.001662 0.000906
5.38499 11.61473 4.51970 -0.002083 0.000888 0.012961
2.21898 9.19694 6.16659 -0.005189 -0.001340 0.005904
2.07276 7.92517 4.03479 -0.002399 -0.001138 -0.010125
6.49743 11.54503 6.67039 -0.007434 -0.006769 0.001023
7.51960 0.06941 7.70727 0.003933 0.000966 0.003610
3.60859 1.70922 8.49524 0.006780 0.004391 0.002631
2.58002 13.13035 7.46222 -0.007983 -0.002394 0.001348
5.37176 6.16846 9.67401 0.008737 0.001796 0.001224
8.93607 3.27167 11.84961 -0.003618 0.007442 0.006399
10.28866 7.69839 0.75338 0.001559 -0.003769 0.013006
12.03390 9.43290 0.82234 0.010394 0.009486 -0.001268
10.14613 11.45274 11.01653 0.005526 0.014744 -0.020965
8.40412 9.70945 10.91446 -0.007657 -0.004168 -0.011227
1.24808 11.84545 0.07095 0.002397 -0.001663 -0.006403
1.81097 12.53027 2.39263 -0.000467 -0.001704 0.000718
11.07580 13.06049 3.22020 0.012986 -0.004487 -0.011412
10.51598 12.27561 0.94569 -0.005779 0.001284 -0.012336
1.47718 1.81804 7.60772 -0.009154 -0.012726 0.007502
10.92495 12.20246 7.67280 -0.004006 -0.003735 -0.012083
9.80739 1.08379 11.93323 0.007152 -0.000037 -0.001165
9.16260 1.88954 0.70720 0.002235 -0.001501 0.002548
13.28768 2.67935 1.64103 -0.002518 -0.000654 0.005037
0.48795 1.82437 12.88037 0.001471 -0.000133 -0.002174
8.97427 4.06330 1.17288 0.011795 -0.001109 -0.008554
7.05806 5.23841 2.21871 -0.003785 0.000221 -0.005729
8.49481 4.12647 6.11629 -0.010046 0.003494 0.002145
10.39585 2.89147 5.06102 0.013733 -0.005191 0.009448
7.26586 9.08778 7.19998 -0.019009 -0.006587 0.003342
3.14724 6.13304 7.14989 0.007985 0.001429 -0.005965
1.12281 10.11557 9.26072 0.004126 0.015185 0.010054
13.42956 12.11097 9.90531 -0.004277 0.010998 -0.002514
3.59277 0.30484 11.54150 -0.008969 0.010460 -0.001327
4.75937 11.65488 11.00468 -0.008238 0.008188 0.005684
13.23032 3.34357 11.20716 -0.006324 0.021738 0.011631
11.51103 3.40425 9.41209 -0.003403 0.000887 -0.002022
1.17788 4.99052 6.91405 0.000651 -0.000646 -0.006274
2.91226 4.38230 8.56871 -0.018508 -0.007010 -0.001259
11.82957 7.27446 3.70060 0.000745 -0.010017 0.001130
9.73499 8.40932 8.19575 -0.008428 0.009301 0.006186
7.79960 10.63391 2.41688 -0.003614 0.014230 0.013599
6.37343 12.53047 1.69555 0.016262 -0.004705 0.010309
7.85619 1.42402 5.00491 0.005088 -0.005953 -0.003472
9.29365 12.99059 5.70051 -0.007879 0.005245 0.001324
4.00341 2.69801 3.03321 0.003365 0.001927 0.005208
2.83305 3.44784 0.95528 0.008834 0.002427 0.010216
5.88419 1.50956 12.04435 -0.004979 0.001388 0.018950
7.07191 0.86159 0.61822 -0.005583 -0.000617 -0.000292
11.27484 6.60439 10.32495 0.003442 -0.000479 0.001955
3.76205 2.84386 12.19420 -0.002594 -0.003187 0.003585
-----------------------------------------------------------------------------------
total drift: -0.039075 -0.074044 0.045046
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5052868454 eV
energy without entropy= -1428.5550713736 energy(sigma->0) = -1428.52188169
d Force = 0.6765182E-04[ 0.186E-04, 0.117E-03] d Energy = 0.6938721E-04-0.174E-05
d Force = 0.4781873E+00[ 0.478E+00, 0.478E+00] d Ewald = 0.4781877E+00-0.346E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.4759300E-03 (-0.1112478E-01)
number of electron 692.0000051 magnetization
augmentation part 29.5152680 magnetization
free energy = -0.142850576526E+04 energy without entropy= -0.142855558917E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.2199241E-03 (-0.2761506E-03)
number of electron 692.0000051 magnetization
augmentation part 29.5158866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9398
0.9398
free energy = -0.142850598518E+04 energy without entropy= -0.142855578351E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.1100117E-04 (-0.8452050E-05)
number of electron 692.0000051 magnetization
augmentation part 29.5154614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3902
0.9817 1.7988
free energy = -0.142850597418E+04 energy without entropy= -0.142855582588E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.5952024E-06 (-0.3103985E-05)
number of electron 692.0000051 magnetization
augmentation part 29.5154614 magnetization
free energy = -0.142850597478E+04 energy without entropy= -0.142855580351E+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 -57.1287 2 -55.2139 3 -55.2337 4 -57.1504 5 -55.0767
6 -55.2799 7 -55.2944 8 -55.1798 9 -57.2131 10 -57.2393
11 -55.3207 12 -54.4045 13 -54.2884 14 -55.8346 15 -54.3409
16 -54.4591 17 -55.6513 18 -54.2357 19 -54.3347 20 -55.3766
21 -54.3914 22 -54.2275 23 -57.4049 24 -55.5154 25 -55.5108
26 -57.4457 27 -55.4152 28 -55.5216 29 -55.4879 30 -55.3374
31 -57.3860 32 -57.4317 33 -55.3061 34 -54.1055 35 -54.0632
36 -55.4206 37 -53.8708 38 -54.1332 39 -55.5652 40 -54.1302
41 -54.2962 42 -55.2428 43 -54.2595 44 -54.1188 45 -57.2916
46 -55.3176 47 -55.3986 48 -57.2825 49 -55.2674 50 -55.4693
51 -55.2389 52 -55.1844 53 -56.9288 54 -57.4806 55 -55.3614
56 -54.1958 57 -54.2836 58 -55.6895 59 -54.1680 60 -54.2625
61 -55.9677 62 -54.3741 63 -54.5458 64 -55.3874 65 -54.6558
66 -54.4981 67 -57.2009 68 -55.3742 69 -55.3772 70 -57.2668
71 -55.2194 72 -55.3215 73 -55.3663 74 -55.2975 75 -57.3050
76 -57.1585 77 -55.2879 78 -54.1541 79 -54.2098 80 -55.7352
81 -54.1188 82 -54.1682 83 -56.4391 84 -55.0223 85 -55.0220
86 -56.0360 87 -55.1687 88 -54.6087 89 -57.8584 90 -55.5886
91 -55.5954 92 -57.7086 93 -55.4020 94 -55.4299 95 -55.4112
96 -55.3899 97 -57.3375 98 -57.2814 99 -55.4389 100 -54.5340
101 -54.4186 102 -55.8511 103 -54.3034 104 -54.5110 105 -55.4497
106 -53.7768 107 -53.8380 108 -53.6416 109 -53.9683 110 -54.0337
111 -70.2530 112 -70.5921 113 -70.8901 114 -70.8568 115 -70.6726
116 -70.5546 117 -70.5807 118 -70.6760 119 -71.1757 120 -70.7816
121 -77.2322 122 -75.8251 123 -75.7961 124 -75.9181 125 -75.9786
126 -76.8518 127 -76.0803 128 -76.1706 129 -76.1308 130 -76.1384
131 -77.2955 132 -76.0731 133 -75.9198 134 -75.5136 135 -75.7418
136 -77.1727 137 -75.8333 138 -76.0072 139 -75.9960 140 -75.8691
141 -77.1102 142 -76.6783 143 -76.4300 144 -76.0507 145 -75.9711
146 -37.9415 147 -38.0896 148 -37.5948 149 -37.6077 150 -37.7308
151 -37.7410 152 -37.4647 153 -37.4897 154 -37.7348 155 -37.6343
156 -38.3948 157 -38.2031 158 -37.2671 159 -37.4000 160 -36.9457
161 -37.2701 162 -37.3267 163 -37.4079 164 -37.5650 165 -37.4329
166 -38.2733 167 -38.1091 168 -37.2369 169 -37.7090 170 -37.3999
171 -37.4242 172 -37.6106 173 -37.7097 174 -38.0228 175 -37.8574
176 -38.1609 177 -38.2507 178 -37.2505 179 -37.6623 180 -37.3552
181 -37.1851 182 -37.8613 183 -38.0993 184 -38.1723 185 -37.7259
186 -38.3119 187 -38.3480 188 -37.6857 189 -37.7256 190 -37.5859
191 -37.8019 192 -36.8682 193 -37.0268 194 -37.3203 195 -37.5596
196 -39.8325 197 -36.8033
E-fermi : -0.3769 XC(G=0): -7.3699 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9675 2.00000
2 -22.6499 2.00000
3 -22.6458 2.00000
4 -22.6254 2.00000
5 -22.6097 2.00000
6 -22.5619 2.00000
7 -22.5275 2.00000
8 -22.5146 2.00000
9 -22.4461 2.00000
10 -22.4242 2.00000
11 -22.3853 2.00000
12 -22.3768 2.00000
13 -22.3333 2.00000
14 -22.2837 2.00000
15 -22.2069 2.00000
16 -22.0824 2.00000
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28 -19.8809 2.00000
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93 -11.9598 2.00000
94 -11.7247 2.00000
95 -11.6927 2.00000
96 -11.5998 2.00000
97 -11.4389 2.00000
98 -11.4259 2.00000
99 -11.3002 2.00000
100 -11.1976 2.00000
101 -11.1551 2.00000
102 -11.0499 2.00000
103 -11.0226 2.00000
104 -10.9758 2.00000
105 -10.9532 2.00000
106 -10.8805 2.00000
107 -10.8169 2.00000
108 -10.6700 2.00000
109 -10.6332 2.00000
110 -10.5467 2.00000
111 -10.5233 2.00000
112 -10.5121 2.00000
113 -10.3986 2.00000
114 -10.3590 2.00000
115 -10.3125 2.00000
116 -10.2490 2.00000
117 -10.2449 2.00000
118 -10.1839 2.00000
119 -10.1637 2.00000
120 -10.0852 2.00000
121 -10.0325 2.00000
122 -9.9871 2.00000
123 -9.8993 2.00000
124 -9.7791 2.00000
125 -9.6916 2.00000
126 -9.5474 2.00000
127 -9.4478 2.00000
128 -9.3951 2.00000
129 -9.3026 2.00000
130 -9.1964 2.00000
131 -9.1534 2.00000
132 -9.0957 2.00000
133 -9.0701 2.00000
134 -9.0214 2.00000
135 -8.9318 2.00000
136 -8.8387 2.00000
137 -8.7982 2.00000
138 -8.7808 2.00000
139 -8.7686 2.00000
140 -8.6859 2.00000
141 -8.6752 2.00000
142 -8.4466 2.00000
143 -8.3801 2.00000
144 -8.3255 2.00000
145 -8.2619 2.00000
146 -8.1195 2.00000
147 -8.0840 2.00000
148 -8.0651 2.00000
149 -7.9922 2.00000
150 -7.8873 2.00000
151 -7.8426 2.00000
152 -7.8265 2.00000
153 -7.7796 2.00000
154 -7.7712 2.00000
155 -7.6925 2.00000
156 -7.6509 2.00000
157 -7.6091 2.00000
158 -7.5535 2.00000
159 -7.5075 2.00000
160 -7.4038 2.00000
161 -7.3688 2.00000
162 -7.3253 2.00000
163 -7.2764 2.00000
164 -7.1946 2.00000
165 -7.1734 2.00000
166 -7.1361 2.00000
167 -7.1220 2.00000
168 -7.1020 2.00000
169 -7.0959 2.00000
170 -7.0784 2.00000
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190 -6.5504 2.00000
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198 -6.3330 2.00000
199 -6.3129 2.00000
200 -6.2712 2.00000
201 -6.2464 2.00000
202 -6.2063 2.00000
203 -6.1742 2.00000
204 -6.1592 2.00000
205 -6.1260 2.00000
206 -6.1028 2.00000
207 -6.0838 2.00000
208 -6.0749 2.00000
209 -6.0280 2.00000
210 -6.0098 2.00000
211 -5.9842 2.00000
212 -5.9726 2.00000
213 -5.9289 2.00000
214 -5.9218 2.00000
215 -5.8963 2.00000
216 -5.8834 2.00000
217 -5.8681 2.00000
218 -5.8449 2.00000
219 -5.8324 2.00000
220 -5.8041 2.00000
221 -5.7754 2.00000
222 -5.7462 2.00000
223 -5.7351 2.00000
224 -5.6902 2.00000
225 -5.6690 2.00000
226 -5.6594 2.00000
227 -5.6148 2.00000
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230 -5.5297 2.00000
231 -5.5107 2.00000
232 -5.4973 2.00000
233 -5.4919 2.00000
234 -5.4403 2.00000
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236 -5.3749 2.00000
237 -5.3536 2.00000
238 -5.3325 2.00000
239 -5.3061 2.00000
240 -5.2841 2.00000
241 -5.2604 2.00000
242 -5.2330 2.00000
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244 -5.1842 2.00000
245 -5.1646 2.00000
246 -5.1556 2.00000
247 -5.0951 2.00000
248 -5.0770 2.00000
249 -5.0697 2.00000
250 -5.0496 2.00000
251 -5.0333 2.00000
252 -4.9860 2.00000
253 -4.9534 2.00000
254 -4.9430 2.00000
255 -4.9148 2.00000
256 -4.8941 2.00000
257 -4.8284 2.00000
258 -4.8161 2.00000
259 -4.7966 2.00000
260 -4.7614 2.00000
261 -4.7444 2.00000
262 -4.7134 2.00000
263 -4.6717 2.00000
264 -4.6199 2.00000
265 -4.6043 2.00000
266 -4.5387 2.00000
267 -4.4683 2.00000
268 -4.3785 2.00000
269 -4.3186 2.00000
270 -4.2950 2.00000
271 -4.2725 2.00000
272 -4.1271 2.00000
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274 -4.0900 2.00000
275 -4.0599 2.00000
276 -3.9701 2.00000
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278 -3.8480 2.00000
279 -3.7912 2.00000
280 -3.6878 2.00000
281 -3.5903 2.00000
282 -3.5496 2.00000
283 -3.4303 2.00000
284 -3.4241 2.00000
285 -3.4021 2.00000
286 -3.3837 2.00000
287 -3.2452 2.00000
288 -3.1151 2.00000
289 -3.0386 2.00000
290 -2.9651 2.00000
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293 -2.8550 2.00000
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297 -2.7618 2.00000
298 -2.7328 2.00000
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300 -2.6582 2.00000
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305 -2.4920 2.00000
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343 -0.6940 2.04747
344 -0.6247 2.07085
345 -0.5353 1.97608
346 -0.5121 1.90248
347 0.5125 -0.00000
348 0.6057 -0.00000
349 0.8053 -0.00000
350 0.8653 -0.00000
351 1.0434 -0.00000
352 1.1706 -0.00000
353 1.6247 -0.00000
354 1.6473 -0.00000
355 1.7985 -0.00000
356 1.8212 -0.00000
357 1.8702 -0.00000
358 1.9326 -0.00000
359 1.9531 -0.00000
360 2.1363 -0.00000
361 2.1985 -0.00000
362 2.7048 -0.00000
363 2.9402 -0.00000
364 3.0413 -0.00000
365 3.0554 -0.00000
366 3.1014 -0.00000
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368 3.2228 -0.00000
369 3.2479 -0.00000
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371 3.3405 -0.00000
372 3.3848 -0.00000
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375 3.5739 -0.00000
376 3.5797 -0.00000
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380 3.8039 -0.00000
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383 4.0954 -0.00000
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391 4.7529 -0.00000
392 4.7884 -0.00000
393 4.8286 -0.00000
394 4.8510 -0.00000
395 4.8999 -0.00000
396 4.9642 0.00000
397 4.9845 0.00000
398 5.0139 0.00000
399 5.0365 0.00000
400 5.0599 0.00000
401 5.0762 0.00000
402 5.1204 0.00000
403 5.1288 0.00000
404 5.1621 0.00000
405 5.2500 0.00000
406 5.2761 0.00000
407 5.4042 0.00000
408 5.4466 0.00000
409 5.5003 0.00000
410 5.5651 0.00000
411 5.6354 0.00000
412 5.7019 0.00000
413 5.7376 0.00000
414 5.8334 0.00000
415 5.9103 0.00000
416 5.9786 0.00000
417 6.0196 0.00000
418 6.1152 0.00000
419 6.1776 0.00000
420 6.2079 0.00000
421 6.2474 0.00000
422 6.3104 0.00000
423 6.3598 0.00000
424 6.3930 0.00000
425 6.3988 0.00000
426 6.4637 0.00000
427 6.5447 0.00000
428 6.6000 0.00000
429 6.6264 0.00000
430 6.7051 0.00000
431 6.7364 0.00000
432 6.7528 0.00000
433 6.7672 0.00000
434 6.8159 0.00000
435 6.8269 0.00000
436 6.8843 0.00000
437 6.9155 0.00000
438 6.9477 0.00000
439 6.9672 0.00000
440 7.0312 0.00000
441 7.0384 0.00000
442 7.0649 0.00000
443 7.1118 0.00000
444 7.1669 0.00000
445 7.1797 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
9.130 -4.360 -0.448 -0.027 -0.314 -0.105 -0.003 -0.070
-4.360 2.233 0.284 0.050 0.241 0.067 0.002 0.046
-0.448 0.284 1.884 -0.201 0.248 0.204 -0.039 0.035
-0.027 0.050 -0.201 1.399 0.207 -0.040 0.119 0.027
-0.314 0.241 0.248 0.207 1.531 0.035 0.027 0.131
-0.105 0.067 0.204 -0.040 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 0.046 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 -3801.76317 78.14282 -2993.05491 -179.61389 2243.78752 1107.41966
Hartree 6004.50658 9649.56590 6508.67604 -310.29953 1150.62416 202.69397
E(xc) -2772.83648 -2774.73180 -2772.51872 1.02474 5.70219 4.85420
Local -10837.42207-18454.16893-12208.55171 517.60420 -3324.86242 -1231.36237
n-local -1260.21939 -1259.13414 -1258.36825 -8.22998 -0.24978 -5.07693
augment 137.04399 139.30224 140.78528 -0.38157 2.31660 0.26379
Kinetic 11611.25679 11705.97162 11666.06974 -17.68575 -76.62542 -74.82636
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.1346750 -14.7532071 -16.6634312 2.4182267 0.6928508 3.9659532
in kB -12.5418066 -9.6699772 -10.9220320 1.5850246 0.4541285 2.5994807
external PRESSURE = -11.0446053 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 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 -0.033676850 0.000000000 0.074235440 0.000185589
0.000000000 -0.033676850 13.470739210 0.000000000 0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.908E+01 0.447E+01 0.602E+02 0.172E-12 0.148E-11 0.458E-12 -.911E+01 -.454E+01 -.602E+02 -.137E-01 -.248E-02 0.856E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59811 5.96178 11.85086 -0.002210 -0.000734 0.003462
0.29528 6.65710 12.44717 -0.013410 -0.004529 -0.005929
0.38483 7.93123 11.86890 -0.009378 -0.006281 -0.006968
12.77530 8.04897 10.83938 -0.008762 -0.009641 -0.004481
1.30960 8.87292 12.30396 -0.003115 -0.001456 -0.010829
2.12135 8.45439 13.35065 0.016425 -0.004774 0.006869
2.04516 7.20449 0.43927 0.008681 -0.008712 0.004414
1.13550 6.25414 -0.00557 0.003439 -0.012899 0.005354
2.89705 7.16982 1.65412 0.010919 -0.001578 0.003412
3.01762 9.31491 0.72146 0.005050 -0.004579 0.001846
3.66009 9.05790 3.08672 0.003542 0.003252 -0.003238
4.59263 10.08289 3.22765 -0.002087 -0.004369 -0.001121
4.67724 10.79351 4.42554 -0.002857 -0.005912 0.001232
3.82364 10.45414 5.47312 0.003357 0.009730 0.016653
2.89545 9.41458 5.33979 -0.000270 0.005558 0.011083
2.81296 8.71620 4.15030 0.003371 -0.004232 -0.019585
4.46591 12.25155 6.98843 0.004577 -0.010244 0.001256
5.85443 12.35114 7.01572 -0.016618 0.002805 0.007617
6.43610 0.01076 7.61907 -0.007268 0.001940 0.003368
5.62428 1.01773 8.14243 0.006327 0.006485 0.001879
4.23145 0.92632 8.06934 0.014376 -0.002288 0.001214
3.65715 13.27445 7.46957 0.001652 -0.009012 0.002136
7.18005 2.03792 9.83570 -0.005411 -0.000932 -0.002823
7.29847 3.40635 10.40616 -0.006760 -0.001428 -0.002898
6.33919 4.22057 9.79582 0.002001 -0.010988 -0.004985
5.65407 3.42574 8.75634 0.005463 0.000314 -0.000624
6.13333 5.55018 10.14679 -0.006863 0.003330 -0.005542
7.00703 6.03106 11.11244 0.003895 0.001118 0.005571
7.98660 5.22500 11.69804 -0.006058 0.006469 0.005002
8.15785 3.88113 11.38960 0.002618 -0.007075 0.004761
8.84020 6.07790 12.54944 -0.001525 0.009932 0.011132
7.20047 7.42321 11.59359 0.000085 0.005890 0.007936
9.26164 8.53466 12.53277 0.003300 0.005841 0.001142
10.26693 8.50853 0.03260 0.012159 0.001585 0.012242
11.25877 9.47899 0.05939 0.007533 -0.005355 0.006046
11.22751 10.49780 12.61945 0.011612 0.008792 -0.006981
10.18977 10.60331 11.69466 -0.004269 0.004808 -0.019308
9.20764 9.61997 11.64380 0.007932 0.008298 -0.006363
12.58223 11.97276 0.39302 0.002997 0.001773 -0.015135
0.45095 12.10353 0.76727 0.009066 0.002362 0.011739
0.76903 12.49716 2.07225 -0.001223 0.003204 0.005581
13.20784 12.79274 2.96394 0.001878 0.003541 0.001246
11.87328 12.77019 2.53569 0.012096 0.004258 0.002047
11.55545 12.34614 1.26219 -0.001252 0.005643 0.011491
12.55698 12.30312 5.25556 0.004166 0.003044 -0.010685
12.60964 13.01611 6.53565 0.015477 -0.002810 -0.016766
0.19205 0.46669 6.50493 0.011687 -0.000656 -0.003762
0.67389 0.52202 5.08142 0.005198 -0.005491 -0.007755
0.61411 1.15405 7.63917 0.003818 -0.000970 -0.004257
13.31791 0.94322 8.78785 -0.014391 0.002692 0.001679
12.15395 0.17970 8.76260 0.000808 0.001228 0.000369
11.78690 12.87058 7.63969 0.003636 0.001865 0.008348
11.45928 0.28211 10.05653 0.001405 0.002027 0.011501
0.04722 1.47008 10.20003 0.007616 -0.011328 -0.001194
11.92438 1.44479 12.21414 0.006370 -0.002544 -0.014665
10.57424 1.45501 12.61087 0.004690 0.002098 0.002550
10.21043 1.92940 0.41065 0.007827 -0.000145 0.002286
11.18433 2.39193 1.29723 -0.003259 0.003280 0.009127
12.52941 2.36196 0.92377 0.000525 -0.003581 -0.007512
12.90110 1.86219 13.13719 0.002130 0.001458 0.000136
9.78870 3.37768 3.05460 0.001413 0.001025 -0.002446
8.84309 4.02282 2.25040 -0.006369 0.003622 -0.001808
7.77469 4.70125 2.84186 0.002949 -0.003593 -0.015942
7.64324 4.73898 4.22749 -0.010576 0.005575 -0.004897
8.58537 4.07959 5.02876 0.002597 -0.005715 0.007270
9.64701 3.39696 4.44981 0.004208 -0.002146 0.001642
5.40953 5.36093 5.38999 -0.007146 0.001599 -0.001124
5.13435 6.50135 6.33581 0.003564 0.002578 -0.004920
6.24278 7.35717 6.32490 -0.007478 -0.001986 0.005169
7.18499 6.87017 5.29691 -0.004569 -0.008950 -0.011658
6.39170 8.43605 7.19223 -0.003417 -0.001779 -0.001717
5.32295 8.63986 8.05229 -0.012429 0.002501 0.010243
4.16914 7.85435 8.01243 -0.000895 -0.003076 0.000035
4.04212 6.75131 7.16586 -0.005793 0.000163 0.001642
3.16727 8.47665 8.92176 -0.006528 0.015022 0.018798
5.12461 9.73828 9.02660 -0.005951 0.002603 -0.001038
3.05996 10.76616 9.99175 -0.006238 -0.000271 0.002377
1.69631 10.91861 9.71763 0.016748 -0.000294 0.003949
1.02805 12.08922 10.06610 -0.002445 -0.001267 -0.000845
1.73284 13.16967 10.60475 -0.009290 0.009804 -0.001835
3.06252 12.97405 10.99391 -0.015364 0.001399 -0.001844
3.71895 11.77616 10.71374 -0.007703 -0.011587 -0.002934
1.49254 3.62217 10.04581 0.012801 0.002565 -0.014817
0.09234 3.04502 10.19766 -0.007503 -0.001003 0.004924
12.56733 3.57163 9.20756 0.001739 0.007542 -0.001916
12.96466 4.28781 8.12939 0.011489 0.003474 0.000771
0.90382 4.51170 7.85412 -0.005125 -0.004748 0.003463
1.85909 4.16647 8.74723 0.014962 0.004850 -0.007217
11.07661 5.85532 7.91198 -0.001259 -0.010488 0.007151
10.87011 6.98137 6.99512 -0.005335 0.019262 0.007049
11.51758 6.69583 5.78408 -0.001194 0.001763 0.005355
12.30654 5.45130 5.97474 -0.003323 0.010003 -0.002686
11.39354 7.52228 4.66898 -0.004158 0.004875 0.003253
10.63344 8.66894 4.88152 0.000922 -0.003758 -0.011003
10.10868 9.00179 6.13227 -0.002851 0.003230 -0.004406
10.18585 8.16499 7.23385 0.006443 -0.012576 0.002107
9.33184 10.25112 6.00540 0.001307 -0.012462 0.000164
10.10174 9.65357 3.90111 -0.004869 0.001548 0.000484
8.61489 11.68366 4.11826 -0.000552 -0.002271 0.003411
7.82114 11.57208 2.97155 0.006574 -0.000016 0.012854
7.02858 12.64433 2.55893 -0.001381 0.005599 0.001220
7.03091 0.36199 3.33819 0.009973 -0.012790 -0.002323
7.87011 0.48735 4.45157 -0.007558 -0.010014 -0.011057
8.66229 12.89637 4.81903 -0.007714 -0.006234 -0.003889
5.58254 1.72379 1.94004 0.002494 -0.007095 -0.002317
4.39331 2.45180 2.04492 0.017886 -0.007415 0.003170
3.75329 2.86590 0.87932 0.005743 -0.003587 0.005238
4.28018 2.51595 13.09411 -0.004845 -0.001074 -0.002404
5.46466 1.78401 13.01302 -0.000178 -0.004692 -0.001929
6.13488 1.41148 0.69567 0.005499 -0.006139 0.000677
12.05950 6.85491 10.93499 -0.007292 -0.003236 0.000614
3.39999 8.48589 1.81179 0.003067 0.000524 0.005166
6.18667 2.12652 8.82620 0.003308 0.011846 0.001986
8.40257 7.41486 12.34514 -0.003530 0.012092 0.004599
13.38890 13.00200 4.36189 -0.005184 -0.008843 -0.010484
12.28263 1.02865 10.89919 0.008269 0.010434 -0.002855
6.71850 5.61667 4.88057 -0.007023 -0.003263 -0.003968
3.76715 9.64379 9.46055 -0.007569 -0.006085 0.000839
12.04819 5.02058 7.32194 -0.006826 0.003347 -0.000155
9.30848 10.56460 4.64217 0.000550 -0.003638 0.004652
3.78523 11.07682 6.69552 -0.000617 -0.009818 -0.009870
12.17160 4.84096 12.09846 -0.009791 -0.007313 0.001638
12.53315 8.95489 10.05443 0.000091 0.003059 -0.008158
3.09648 6.23922 2.41993 -0.006656 -0.014588 0.001635
3.32507 10.48838 0.58428 0.001710 0.005484 -0.002648
12.25769 11.44113 12.60928 -0.005992 -0.001011 -0.013106
7.76090 1.02231 10.17754 0.000281 -0.002314 0.007082
4.79884 3.80255 7.96639 0.003208 0.004190 -0.002344
9.75895 5.71595 13.26679 0.003445 0.006200 0.009162
6.48818 8.39299 11.38048 0.002440 0.010595 -0.005004
10.93743 2.76448 2.60982 0.001991 -0.001063 -0.001129
11.94826 11.26946 5.01342 0.005672 0.002129 -0.005487
1.50169 1.25949 4.57843 0.007123 0.004633 0.006402
10.35176 13.28555 10.27439 -0.000941 -0.005865 -0.006530
2.25715 3.69245 11.01453 0.003496 -0.004671 0.001632
1.23415 0.98984 10.83809 -0.017329 0.012875 -0.003701
4.71055 4.41120 5.10342 0.003227 -0.003133 -0.004371
8.17929 7.42950 4.85533 0.000004 -0.000323 -0.003925
2.02848 8.07561 9.13336 -0.001853 -0.006596 -0.000200
5.93690 10.57925 9.36505 -0.008304 0.000947 0.003329
6.20276 1.43362 3.14320 0.000320 0.008046 0.005966
10.52044 5.64709 8.98924 -0.003514 0.005880 -0.009599
13.05892 4.88895 5.19889 -0.002936 -0.003621 0.003865
8.77610 10.86957 6.90992 -0.000429 0.002768 -0.000289
10.24648 9.67375 2.69377 0.003679 -0.006249 0.005317
1.35278 9.88044 11.89686 0.001580 0.005958 -0.006479
1.03931 5.26827 0.44973 -0.002978 -0.003994 0.000201
5.22673 10.35396 2.38637 0.002138 0.002880 0.003662
5.38492 11.61482 4.52042 -0.000508 0.001467 0.010283
2.21914 9.19712 6.16659 -0.007452 -0.003170 0.006424
2.07275 7.92512 4.03409 -0.002378 0.000589 -0.006147
6.49716 11.54455 6.67030 -0.008400 -0.002019 0.003633
7.51953 0.06946 7.70747 0.000938 -0.000313 0.001942
3.60892 1.70960 8.49552 0.007300 -0.000470 -0.000962
2.57994 13.13030 7.46227 -0.002224 -0.001410 0.002144
5.37206 6.16853 9.67398 0.003996 0.006510 -0.001296
8.93592 3.27193 11.84984 -0.002329 0.006668 0.007397
10.28868 7.69871 0.75342 0.001914 0.004010 0.007438
12.03453 9.43351 0.82233 0.001668 0.007035 -0.007695
10.14644 11.45279 11.01618 0.005770 0.004687 -0.013666
8.40373 9.70895 10.91411 0.003635 -0.001319 -0.003134
1.24814 11.84540 0.07081 0.006076 -0.002559 -0.009075
1.81085 12.53024 2.39278 -0.001987 -0.002631 -0.001579
11.07610 13.06047 3.22024 0.012375 -0.004947 -0.012986
10.51606 12.27570 0.94540 0.000559 0.001894 -0.010436
1.47719 1.81794 7.60840 -0.006721 -0.012961 0.000950
10.92512 12.20239 7.67199 -0.014047 -0.008743 -0.006149
9.80764 1.08372 11.93306 0.006245 0.000647 0.000737
9.16282 1.88946 0.70718 0.002216 -0.001439 0.003366
13.28765 2.67942 1.64145 -0.003552 -0.002179 0.001113
0.48801 1.82433 12.88028 -0.003935 0.000377 -0.001084
8.97486 4.06316 1.17254 0.008118 0.000111 0.000665
7.05808 5.23830 2.21878 -0.001541 -0.001838 -0.004603
8.49419 4.12679 6.11641 -0.007989 0.001277 -0.003097
10.39601 2.89154 5.06091 0.006545 -0.000453 0.006264
7.26536 9.08797 7.20034 -0.013127 -0.005983 -0.000363
3.14743 6.13277 7.14946 0.001573 0.001041 -0.002929
1.12288 10.11560 9.26084 0.001153 0.014910 0.009159
13.42946 12.11122 9.90513 -0.002483 0.012000 -0.001929
3.59251 0.30548 11.54156 -0.007339 0.010246 -0.000683
4.75879 11.65520 11.00483 -0.004060 0.007090 0.006937
13.23035 3.34456 11.20703 -0.002075 0.014039 -0.000962
11.51088 3.40434 9.41191 -0.009514 -0.000550 0.001132
1.17786 4.99035 6.91402 0.002247 0.003131 -0.013252
2.91217 4.38213 8.56860 -0.012530 -0.005796 -0.002741
11.82978 7.27366 3.70078 -0.004599 -0.002361 0.002962
9.73463 8.41003 8.19567 -0.003549 0.001664 0.001956
7.79933 10.63392 2.41694 -0.002927 0.006704 0.010547
6.37412 12.52993 1.69578 0.008085 -0.002477 0.002097
7.85643 1.42414 5.00502 0.004094 -0.002044 -0.001880
9.29320 12.99108 5.70053 -0.002607 0.001717 0.006943
4.00344 2.69819 3.03345 0.004211 0.001301 0.007352
2.83345 3.44796 0.95590 0.005912 0.003602 0.008008
5.88431 1.50943 12.04456 -0.004289 0.000442 0.014343
7.07189 0.86146 0.61791 -0.002192 -0.002755 0.001548
11.27475 6.60412 10.32497 0.001363 -0.002722 0.002571
3.76206 2.84359 12.19448 -0.000466 -0.003938 0.007528
-----------------------------------------------------------------------------------
total drift: -0.038971 -0.070910 0.045391
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5059747785 eV
energy without entropy= -1428.5558035088 energy(sigma->0) = -1428.52258436
d Force = 0.6709028E-03[ 0.355E-03, 0.987E-03] d Energy = 0.6879332E-03-0.170E-04
d Force = 0.9745711E+00[ 0.974E+00, 0.975E+00] d Ewald = 0.9745712E+00-0.422E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000688 1 .order -0.000671 -0.000987 -0.000355
(g-gl).g = 0.347E-02 g.g = 0.346E-02 gl.gl = 0.352E-02
g(Force) = 0.346E-02 g(Stress)= 0.000E+00 ortho = 0.147E-03
gamma = 0.98473
trial = 0.27356
opt step = 0.42730 (harmonic = 0.42730) maximal distance =0.00155446
next E = -1428.506058 (d E = -0.00077)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.5461441E-04 (-0.3527411E-02)
number of electron 692.0000049 magnetization
augmentation part 29.5152488 magnetization
free energy = -0.142850602880E+04 energy without entropy= -0.142855590439E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.6992767E-04 (-0.8826912E-04)
number of electron 692.0000049 magnetization
augmentation part 29.5156179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9515
0.9515
free energy = -0.142850609873E+04 energy without entropy= -0.142855595308E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 708
total energy-change (2. order) : 0.3596855E-05 (-0.2428046E-05)
number of electron 692.0000049 magnetization
augmentation part 29.5156179 magnetization
free energy = -0.142850609513E+04 energy without entropy= -0.142855598107E+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 -57.1291 2 -55.2137 3 -55.2331 4 -57.1508 5 -55.0761
6 -55.2798 7 -55.2938 8 -55.1795 9 -57.2141 10 -57.2390
11 -55.3206 12 -54.4043 13 -54.2886 14 -55.8347 15 -54.3409
16 -54.4592 17 -55.6514 18 -54.2354 19 -54.3342 20 -55.3763
21 -54.3911 22 -54.2271 23 -57.4048 24 -55.5155 25 -55.5109
26 -57.4455 27 -55.4151 28 -55.5218 29 -55.4880 30 -55.3375
31 -57.3860 32 -57.4317 33 -55.3054 34 -54.1047 35 -54.0626
36 -55.4197 37 -53.8700 38 -54.1328 39 -55.5649 40 -54.1305
41 -54.2964 42 -55.2425 43 -54.2596 44 -54.1188 45 -57.2906
46 -55.3176 47 -55.3982 48 -57.2826 49 -55.2671 50 -55.4688
51 -55.2386 52 -55.1843 53 -56.9285 54 -57.4806 55 -55.3612
56 -54.1959 57 -54.2837 58 -55.6897 59 -54.1684 60 -54.2625
61 -55.9676 62 -54.3739 63 -54.5453 64 -55.3870 65 -54.6556
66 -54.4978 67 -57.2011 68 -55.3741 69 -55.3767 70 -57.2669
71 -55.2188 72 -55.3211 73 -55.3656 74 -55.2972 75 -57.3053
76 -57.1585 77 -55.2875 78 -54.1538 79 -54.2094 80 -55.7350
81 -54.1188 82 -54.1677 83 -56.4386 84 -55.0218 85 -55.0216
86 -56.0355 87 -55.1687 88 -54.6086 89 -57.8589 90 -55.5882
91 -55.5954 92 -57.7083 93 -55.4019 94 -55.4294 95 -55.4111
96 -55.3899 97 -57.3369 98 -57.2816 99 -55.4396 100 -54.5344
101 -54.4188 102 -55.8523 103 -54.3039 104 -54.5110 105 -55.4510
106 -53.7778 107 -53.8382 108 -53.6423 109 -53.9687 110 -54.0345
111 -70.2530 112 -70.5925 113 -70.8905 114 -70.8570 115 -70.6735
116 -70.5540 117 -70.5789 118 -70.6748 119 -71.1738 120 -70.7821
121 -77.2338 122 -75.8257 123 -75.7983 124 -75.9201 125 -75.9787
126 -76.8522 127 -76.0810 128 -76.1703 129 -76.1316 130 -76.1389
131 -77.2966 132 -76.0702 133 -75.9211 134 -75.5137 135 -75.7414
136 -77.1727 137 -75.8337 138 -76.0076 139 -75.9965 140 -75.8694
141 -77.1122 142 -76.6791 143 -76.4299 144 -76.0491 145 -75.9708
146 -37.9410 147 -38.0890 148 -37.5938 149 -37.6083 150 -37.7309
151 -37.7410 152 -37.4640 153 -37.4885 154 -37.7339 155 -37.6329
156 -38.3960 157 -38.2035 158 -37.2646 159 -37.3984 160 -36.9432
161 -37.2683 162 -37.3279 163 -37.4073 164 -37.5647 165 -37.4318
166 -38.2734 167 -38.1107 168 -37.2369 169 -37.7089 170 -37.3999
171 -37.4232 172 -37.6092 173 -37.7086 174 -38.0220 175 -37.8552
176 -38.1612 177 -38.2514 178 -37.2507 179 -37.6619 180 -37.3558
181 -37.1847 182 -37.8581 183 -38.1008 184 -38.1737 185 -37.7266
186 -38.3108 187 -38.3467 188 -37.6877 189 -37.7270 190 -37.5873
191 -37.8027 192 -36.8694 193 -37.0273 194 -37.3214 195 -37.5606
196 -39.8333 197 -36.8022
E-fermi : -0.3771 XC(G=0): -7.3699 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9705 2.00000
2 -22.6506 2.00000
3 -22.6472 2.00000
4 -22.6267 2.00000
5 -22.6082 2.00000
6 -22.5609 2.00000
7 -22.5298 2.00000
8 -22.5145 2.00000
9 -22.4479 2.00000
10 -22.4228 2.00000
11 -22.3867 2.00000
12 -22.3763 2.00000
13 -22.3354 2.00000
14 -22.2831 2.00000
15 -22.2061 2.00000
16 -22.0806 2.00000
17 -22.0689 2.00000
18 -21.9615 2.00000
19 -21.9075 2.00000
20 -21.8698 2.00000
21 -21.8654 2.00000
22 -21.8435 2.00000
23 -21.7791 2.00000
24 -21.7219 2.00000
25 -21.4752 2.00000
26 -20.2502 2.00000
27 -19.9431 2.00000
28 -19.8805 2.00000
29 -19.8488 2.00000
30 -19.7598 2.00000
31 -19.7224 2.00000
32 -19.7143 2.00000
33 -19.6880 2.00000
34 -19.6396 2.00000
35 -19.3656 2.00000
36 -18.1380 2.00000
37 -18.0942 2.00000
38 -17.9627 2.00000
39 -17.9216 2.00000
40 -17.7349 2.00000
41 -17.2596 2.00000
42 -17.1176 2.00000
43 -17.0986 2.00000
44 -16.9554 2.00000
45 -16.8862 2.00000
46 -16.8296 2.00000
47 -16.7460 2.00000
48 -16.6729 2.00000
49 -16.5764 2.00000
50 -16.3810 2.00000
51 -16.0007 2.00000
52 -15.9375 2.00000
53 -15.8438 2.00000
54 -15.7360 2.00000
55 -15.6011 2.00000
56 -15.3467 2.00000
57 -15.2471 2.00000
58 -15.2457 2.00000
59 -15.0621 2.00000
60 -14.9927 2.00000
61 -14.9747 2.00000
62 -14.7615 2.00000
63 -14.7291 2.00000
64 -14.7023 2.00000
65 -14.4046 2.00000
66 -14.3123 2.00000
67 -14.2784 2.00000
68 -14.2018 2.00000
69 -14.1764 2.00000
70 -14.1571 2.00000
71 -14.0673 2.00000
72 -14.0197 2.00000
73 -13.9755 2.00000
74 -13.9517 2.00000
75 -13.9080 2.00000
76 -13.8503 2.00000
77 -13.6888 2.00000
78 -13.6225 2.00000
79 -13.4687 2.00000
80 -13.3633 2.00000
81 -13.0231 2.00000
82 -12.8990 2.00000
83 -12.8577 2.00000
84 -12.7804 2.00000
85 -12.6407 2.00000
86 -12.5513 2.00000
87 -12.5397 2.00000
88 -12.4866 2.00000
89 -12.4245 2.00000
90 -12.2648 2.00000
91 -12.1484 2.00000
92 -11.9770 2.00000
93 -11.9601 2.00000
94 -11.7250 2.00000
95 -11.6911 2.00000
96 -11.5995 2.00000
97 -11.4390 2.00000
98 -11.4259 2.00000
99 -11.3007 2.00000
100 -11.1973 2.00000
101 -11.1550 2.00000
102 -11.0497 2.00000
103 -11.0227 2.00000
104 -10.9756 2.00000
105 -10.9529 2.00000
106 -10.8804 2.00000
107 -10.8168 2.00000
108 -10.6699 2.00000
109 -10.6328 2.00000
110 -10.5466 2.00000
111 -10.5233 2.00000
112 -10.5121 2.00000
113 -10.3986 2.00000
114 -10.3589 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3802.36090 78.13995 -2993.00160 -179.69554 2243.49105 1106.64896
Hartree 6004.14474 9649.41414 6508.64519 -310.53836 1150.18685 202.19016
E(xc) -2772.83028 -2774.72244 -2772.51108 1.02553 5.70378 4.85374
Local -10836.48910-18453.97694-12208.57340 517.97897 -3324.02886 -1230.12131
n-local -1260.21745 -1259.10934 -1258.37515 -8.23465 -0.23039 -5.06797
augment 137.04885 139.30303 140.79156 -0.38280 2.31273 0.26325
Kinetic 11611.29537 11705.77805 11666.07470 -17.72892 -76.80732 -74.83963
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.1096864 -14.8744742 -16.6507032 2.4242277 0.6278443 3.9271964
in kB -12.5254279 -9.7494616 -10.9136894 1.5889580 0.4115200 2.5740776
external PRESSURE = -11.0628596 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
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length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.480E+02 0.328E+02 -.625E+01 -.527E+02 -.365E+02 0.647E+01 0.469E+01 0.363E+01 -.232E+00 0.138E-03 -.309E-04 0.519E-03
0.656E+02 0.177E+02 0.126E+02 -.697E+02 -.198E+02 -.163E+02 0.417E+01 0.216E+01 0.376E+01 0.270E-04 0.760E-04 0.544E-05
0.654E+02 0.125E+02 -.857E+01 -.709E+02 -.127E+02 0.101E+02 0.557E+01 0.240E+00 -.156E+01 0.194E-03 0.441E-04 -.399E-03
-.622E+02 -.321E+02 -.494E+02 0.662E+02 0.338E+02 0.532E+02 -.402E+01 -.167E+01 -.384E+01 0.430E-04 -.362E-04 -.216E-03
-.708E+02 -.842E+01 -.316E+02 0.766E+02 0.819E+01 0.303E+02 -.576E+01 0.235E+00 0.135E+01 -.325E-03 0.678E-04 0.281E-03
0.113E+02 -.744E+01 0.424E+02 -.105E+02 0.776E+01 -.483E+02 -.764E+00 -.319E+00 0.588E+01 -.172E-03 0.592E-04 -.283E-03
0.482E+02 -.339E+02 0.473E+02 -.521E+02 0.368E+02 -.506E+02 0.384E+01 -.284E+01 0.331E+01 -.295E-05 0.298E-03 -.220E-03
-.159E+01 0.146E+02 -.595E+02 0.111E+01 -.144E+02 0.651E+02 0.474E+00 -.229E+00 -.568E+01 0.482E-03 -.101E-04 0.505E-04
-.373E+02 0.289E+02 -.383E+02 0.413E+02 -.316E+02 0.415E+02 -.398E+01 0.268E+01 -.319E+01 -.917E-04 -.393E-04 -.260E-03
-.403E+02 -.252E+02 -.971E+01 0.450E+02 0.287E+02 0.980E+01 -.472E+01 -.360E+01 -.937E-01 0.301E-04 -.354E-03 0.939E-04
0.555E+02 0.321E+02 0.183E+02 -.603E+02 -.355E+02 -.184E+02 0.485E+01 0.339E+01 0.973E-01 -.163E-03 0.569E-04 0.132E-03
0.414E+02 0.310E+02 0.387E+02 -.446E+02 -.354E+02 -.411E+02 0.321E+01 0.445E+01 0.243E+01 -.331E-03 -.682E-03 0.735E-04
0.478E+02 0.297E+02 0.113E+02 -.536E+02 -.298E+02 -.122E+02 0.589E+01 0.448E-01 0.836E+00 -.369E-03 -.492E-03 0.261E-03
-.454E+02 -.330E+02 -.475E+02 0.482E+02 0.373E+02 0.502E+02 -.283E+01 -.427E+01 -.278E+01 0.459E-03 0.349E-06 0.227E-03
-.678E+02 -.693E+01 -.524E+02 0.736E+02 0.625E+01 0.540E+02 -.576E+01 0.679E+00 -.154E+01 0.471E-03 -.291E-03 -.214E-04
0.652E+01 -.257E+02 -.576E+02 -.823E+01 0.274E+02 0.627E+02 0.171E+01 -.165E+01 -.517E+01 0.369E-04 -.440E-03 -.348E-04
0.734E+02 0.117E+02 0.721E-01 -.791E+02 -.125E+02 0.106E+01 0.573E+01 0.807E+00 -.113E+01 -.317E-03 0.121E-03 0.389E-03
-.339E+02 -.270E+02 0.652E+02 0.354E+02 0.295E+02 -.704E+02 -.153E+01 -.249E+01 0.515E+01 0.190E-03 0.246E-03 -.110E-03
-.414E+02 -.187E+02 0.139E+02 0.471E+02 0.198E+02 -.149E+02 -.576E+01 -.111E+01 0.982E+00 0.246E-03 0.266E-03 0.178E-03
-.409E+02 0.216E+02 0.633E+02 0.432E+02 -.229E+02 -.685E+02 -.234E+01 0.135E+01 0.524E+01 0.134E-03 0.679E-04 -.309E-03
0.242E+02 -.180E+02 -.569E+02 -.266E+02 0.193E+02 0.621E+02 0.241E+01 -.138E+01 -.521E+01 0.218E-03 -.328E-03 0.553E-03
0.228E+02 0.497E+02 0.547E+02 -.228E+02 -.547E+02 -.577E+02 0.552E-01 0.503E+01 0.301E+01 0.407E-03 -.400E-03 -.559E-03
0.380E+02 0.213E+02 0.614E+02 -.415E+02 -.220E+02 -.660E+02 0.352E+01 0.626E+00 0.464E+01 -.285E-03 0.212E-04 -.434E-03
-.140E+00 -.461E+02 -.370E+02 0.374E-01 0.511E+02 0.400E+02 0.106E+00 -.507E+01 -.295E+01 0.280E-04 0.301E-03 0.183E-03
-.277E+02 -.339E+02 -.466E+02 0.310E+02 0.344E+02 0.514E+02 -.334E+01 -.498E+00 -.477E+01 0.498E-03 0.181E-03 -.105E-03
0.381E+02 -.157E+02 -.445E+02 -.402E+02 0.171E+02 0.498E+02 0.210E+01 -.136E+01 -.534E+01 -.564E-03 0.232E-03 -.163E-03
0.441E+02 -.293E+02 -.179E+02 -.489E+02 0.324E+02 0.184E+02 0.483E+01 -.309E+01 -.427E+00 -.262E-03 0.190E-03 -.304E-03
-.145E+02 0.257E+02 0.247E+02 0.168E+02 -.272E+02 -.298E+02 -.222E+01 0.149E+01 0.507E+01 0.272E-03 0.400E-03 -.248E-03
-.398E+02 0.359E+02 0.207E+02 0.448E+02 -.388E+02 -.212E+02 -.494E+01 0.292E+01 0.474E+00 0.504E-03 0.655E-04 -.254E-03
0.562E+02 0.239E+01 0.316E+02 -.618E+02 -.423E+01 -.359E+02 0.559E+01 0.183E+01 0.431E+01 0.834E-04 0.350E-03 -.297E-03
0.942E+01 -.184E+02 0.176E+02 -.123E+02 0.202E+02 -.225E+02 0.289E+01 -.184E+01 0.485E+01 0.168E-03 0.363E-03 0.171E-03
-----------------------------------------------------------------------------------------------
0.914E+01 0.445E+01 0.601E+02 0.108E-11 0.106E-11 0.369E-12 -.916E+01 -.455E+01 -.601E+02 -.217E-01 0.211E-01 0.956E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59782 5.96150 11.85091 -0.004155 -0.010831 0.007019
0.29514 6.65682 12.44718 -0.011498 -0.001609 -0.005284
0.38476 7.93104 11.86892 -0.013546 -0.005243 -0.011810
12.77516 8.04904 10.83922 -0.003788 -0.021024 0.006149
1.30954 8.87274 12.30376 0.002568 0.000852 -0.006786
2.12156 8.45436 13.35039 0.018367 -0.003322 0.008345
2.04534 7.20450 0.43910 0.009571 -0.012979 0.007492
1.13557 6.25406 -0.00559 0.001188 -0.015425 0.003837
2.89718 7.16964 1.65423 0.004865 0.009927 -0.013458
3.01788 9.31497 0.72141 0.007371 0.008731 -0.000735
3.66013 9.05784 3.08660 0.002713 0.006283 0.006639
4.59258 10.08293 3.22783 -0.000127 -0.005381 -0.006822
4.67726 10.79357 4.42568 -0.005085 -0.007208 0.003975
3.82367 10.45410 5.47325 0.003893 0.009886 0.015541
2.89544 9.41455 5.33972 -0.000168 0.007883 0.014363
2.81291 8.71620 4.15027 0.005026 -0.005675 -0.026353
4.46586 12.25133 6.98862 0.008583 -0.003828 0.002865
5.85438 12.35100 7.01580 -0.016258 0.001630 0.007324
6.43601 0.01072 7.61904 -0.003401 0.002468 0.004925
5.62433 1.01781 8.14246 0.002967 0.002124 -0.001809
4.23148 0.92639 8.06931 0.014405 -0.001410 0.003121
3.65721 13.27440 7.46968 -0.002909 -0.009342 0.002257
7.18008 2.03785 9.83574 -0.003088 -0.005413 -0.000611
7.29849 3.40644 10.40626 -0.008582 -0.003864 -0.004770
6.33921 4.22072 9.79589 0.001603 -0.016225 -0.008977
5.65410 3.42573 8.75620 0.001711 0.006579 -0.002058
6.13339 5.55035 10.14686 -0.006431 -0.000612 -0.006337
7.00696 6.03119 11.11254 0.006127 0.003513 0.008756
7.98656 5.22510 11.69823 -0.006307 0.007779 0.006400
8.15778 3.88128 11.38978 0.002336 -0.009581 0.004419
8.84021 6.07799 12.54967 0.001907 0.010742 0.015499
7.20045 7.42343 11.59361 -0.004687 0.011040 0.007562
9.26156 8.53467 12.53280 0.004647 0.011868 -0.001440
10.26695 8.50881 0.03249 0.014511 -0.005197 0.019772
11.25897 9.47913 0.05928 0.010050 -0.004486 0.008735
11.22781 10.49793 12.61927 0.010899 0.005092 -0.004822
10.18998 10.60318 11.69460 -0.007722 0.012149 -0.029300
9.20765 9.61996 11.64371 0.005202 0.007898 -0.009469
12.58239 11.97284 0.39303 0.001960 0.001281 -0.021304
0.45107 12.10354 0.76716 0.007837 0.002886 0.011579
0.76899 12.49709 2.07208 0.005355 0.005134 0.009493
13.20790 12.79277 2.96382 -0.000836 0.001394 0.000053
11.87335 12.77020 2.53558 0.012072 0.006226 0.005443
11.55558 12.34626 1.26212 -0.006779 0.004091 0.008382
12.55721 12.30314 5.25535 -0.012706 -0.017393 -0.011810
12.60950 13.01597 6.53562 0.018434 -0.001589 -0.018583
0.19196 0.46648 6.50492 0.015209 0.001752 -0.005782
0.67392 0.52199 5.08141 0.004290 -0.008304 -0.005195
0.61423 1.15390 7.63902 0.001231 0.000582 0.003282
13.31803 0.94330 8.78779 -0.018212 -0.001838 -0.000687
12.15410 0.17963 8.76247 -0.001184 0.004776 0.007781
11.78675 12.87057 7.63975 0.011144 0.002081 -0.000341
11.45934 0.28209 10.05646 0.003974 0.002749 0.008962
0.04715 1.47018 10.20006 0.009489 -0.009953 -0.005377
11.92441 1.44491 12.21416 0.003991 -0.003542 -0.017134
10.57424 1.45505 12.61093 0.007516 0.000413 -0.002548
10.21056 1.92935 0.41065 0.004038 0.000452 0.004599
11.18444 2.39190 1.29723 -0.003536 0.004219 0.010326
12.52949 2.36196 0.92383 0.001711 -0.003270 -0.006960
12.90105 1.86223 13.13717 0.009654 0.002606 0.001838
9.78890 3.37768 3.05453 -0.007069 0.005141 -0.000809
8.84316 4.02280 2.25034 -0.002408 0.001638 -0.005144
7.77473 4.70108 2.84189 0.001067 -0.001391 -0.022894
7.64316 4.73886 4.22739 -0.013496 0.006052 -0.000353
8.58518 4.07952 5.02877 0.002974 -0.004831 0.009338
9.64688 3.39707 4.44978 0.012561 -0.007658 0.003410
5.40933 5.36080 5.38986 -0.002455 0.000912 -0.003061
5.13409 6.50122 6.33575 0.008056 0.005090 -0.006747
6.24254 7.35714 6.32492 -0.002232 -0.005574 -0.001207
7.18498 6.87016 5.29680 -0.025132 -0.018753 -0.003472
6.39162 8.43601 7.19213 -0.007010 -0.001905 0.001310
5.32295 8.63985 8.05232 -0.014417 0.004572 0.013105
4.16921 7.85435 8.01242 -0.006779 -0.001008 0.004527
4.04201 6.75132 7.16584 -0.004068 0.000050 0.001017
3.16712 8.47666 8.92192 0.014135 0.018758 0.012759
5.12456 9.73837 9.02684 -0.016799 -0.006902 -0.006490
3.05977 10.76624 9.99190 -0.006651 0.000283 0.002456
1.69617 10.91870 9.71769 0.018271 0.001013 0.004785
1.02801 12.08942 10.06607 -0.004592 -0.003965 -0.001448
1.73275 13.16982 10.60478 -0.007688 0.010734 -0.001796
3.06247 12.97432 10.99401 -0.019601 -0.001548 -0.004082
3.71868 11.77632 10.71385 -0.006939 -0.010779 -0.002737
1.49262 3.62221 10.04577 0.017093 0.002279 -0.013599
0.09236 3.04508 10.19739 -0.009363 0.002938 0.019366
12.56716 3.57170 9.20764 0.008965 0.009412 -0.008073
12.96461 4.28781 8.12944 0.011647 0.007155 -0.002265
0.90387 4.51175 7.85402 -0.009705 -0.009524 0.010337
1.85914 4.16641 8.74714 0.012163 0.005718 -0.006634
11.07655 5.85549 7.91198 0.010978 -0.008181 -0.017285
10.87023 6.98139 6.99498 -0.007285 0.021055 0.010793
11.51772 6.69583 5.78401 -0.004933 0.006916 0.003689
12.30654 5.45134 5.97467 -0.001770 0.007676 0.001177
11.39340 7.52238 4.66893 -0.000880 -0.001472 0.006147
10.63325 8.66894 4.88182 0.001720 -0.003936 -0.018951
10.10849 9.00182 6.13238 -0.000229 -0.002505 -0.000880
10.18583 8.16486 7.23388 0.002952 -0.005810 0.003491
9.33185 10.25102 6.00533 -0.008559 -0.001715 0.010176
10.10163 9.65350 3.90125 -0.003906 -0.001815 0.020251
8.61473 11.68367 4.11836 0.000840 -0.007704 0.002952
7.82106 11.57191 2.97159 0.007946 0.007102 0.018448
7.02867 12.64426 2.55903 0.001291 0.004360 0.003522
7.03101 0.36193 3.33821 0.012017 -0.013565 -0.000420
7.87009 0.48749 4.45167 -0.005405 -0.019107 -0.014112
8.66219 12.89630 4.81913 -0.012268 0.000418 -0.006880
5.58263 1.72367 1.94007 -0.000329 -0.006097 -0.001037
4.39336 2.45176 2.04513 0.021833 -0.009870 -0.000570
3.75337 2.86586 0.87947 0.008293 -0.004944 0.008060
4.28028 2.51582 13.09432 -0.008996 0.001226 -0.007549
5.46469 1.78389 13.01305 -0.000571 -0.004356 0.003135
6.13492 1.41134 0.69571 0.003130 -0.004487 -0.000359
12.05932 6.85464 10.93515 -0.008359 0.005205 -0.004698
3.40020 8.48580 1.81177 0.003356 0.002195 0.002475
6.18667 2.12658 8.82605 0.009011 0.012471 0.006865
8.40240 7.41500 12.34526 -0.000555 0.009873 0.006883
13.38890 13.00180 4.36177 0.002497 -0.000741 -0.010222
12.28263 1.02887 10.89912 0.003838 0.007582 -0.002672
6.71833 5.61657 4.88038 -0.007365 0.000282 -0.001896
3.76692 9.64380 9.46082 -0.001413 -0.007571 -0.001203
12.04817 5.02070 7.32195 -0.005005 0.001804 -0.000571
9.30831 10.56454 4.64221 0.000332 -0.002960 0.005081
3.78538 11.07672 6.69577 -0.003701 -0.016310 -0.012332
12.17113 4.84050 12.09845 -0.005554 0.006371 -0.001367
12.53329 8.95493 10.05431 -0.001902 0.002000 -0.009925
3.09627 6.23904 2.41980 -0.004088 -0.022071 0.009915
3.32527 10.48876 0.58448 -0.002777 -0.013839 -0.000130
12.25800 11.44123 12.60914 -0.007021 -0.000436 -0.010256
7.76081 1.02201 10.17762 -0.006230 0.008157 0.003988
4.79878 3.80255 7.96616 0.009781 0.001978 0.002956
9.75914 5.71636 13.26714 -0.004968 0.008636 0.003356
6.48829 8.39344 11.38040 0.007660 0.003483 -0.004405
10.93751 2.76454 2.60978 0.004046 -0.002141 -0.000768
11.94830 11.26930 5.01288 0.014650 0.017077 -0.000361
1.50181 1.25949 4.57868 0.006667 0.003948 0.005163
10.35187 13.28534 10.27409 -0.001452 -0.005392 -0.004751
2.25750 3.69241 11.01444 -0.002658 -0.005928 -0.004598
1.23405 0.98999 10.83797 -0.016026 0.013389 -0.001768
4.71067 4.41089 5.10314 0.001644 -0.002420 -0.003433
8.17904 7.42933 4.85526 0.014657 0.007995 -0.010241
2.02866 8.07555 9.13338 -0.019706 -0.012549 0.003489
5.93650 10.57945 9.36520 -0.000846 0.007696 0.006355
6.20302 1.43348 3.14310 -0.003050 0.012848 0.006454
10.52028 5.64737 8.98873 -0.015563 0.001365 0.013921
13.05891 4.88881 5.19896 -0.002290 -0.003943 0.001961
8.77604 10.86970 6.90990 0.004193 -0.002421 -0.006316
10.24676 9.67335 2.69428 0.005332 -0.004923 -0.017191
1.35304 9.88043 11.89702 -0.000681 0.004225 -0.008347
1.03902 5.26807 0.44958 -0.000628 -0.000814 0.000574
5.22666 10.35388 2.38644 0.002017 0.003601 0.005153
5.38488 11.61487 4.52083 0.000349 0.001820 0.008973
2.21923 9.19723 6.16659 -0.008694 -0.004150 0.006725
2.07275 7.92509 4.03370 -0.002406 0.001640 -0.003933
6.49701 11.54428 6.67024 -0.008909 0.000485 0.005163
7.51949 0.06948 7.70759 -0.000649 -0.001020 0.001066
3.60911 1.70981 8.49568 0.007583 -0.003030 -0.002888
2.57989 13.13027 7.46229 0.000821 -0.000890 0.002692
5.37223 6.16857 9.67397 0.001543 0.009098 -0.002594
8.93583 3.27207 11.84998 -0.001774 0.006385 0.008037
10.28870 7.69889 0.75343 0.002093 0.008213 0.004508
12.03489 9.43386 0.82232 -0.002778 0.005677 -0.011120
10.14661 11.45282 11.01598 0.006048 -0.000877 -0.009847
8.40351 9.70867 10.91392 0.009752 0.000231 0.001205
1.24817 11.84536 0.07074 0.008014 -0.002979 -0.010394
1.81078 12.53023 2.39287 -0.002905 -0.003185 -0.002953
11.07627 13.06046 3.22026 0.011995 -0.005104 -0.013807
10.51611 12.27575 0.94524 0.003904 0.002406 -0.009490
1.47720 1.81789 7.60878 -0.005258 -0.013106 -0.002582
10.92522 12.20236 7.67154 -0.019491 -0.011373 -0.002899
9.80777 1.08368 11.93296 0.005709 0.001058 0.001859
9.16294 1.88942 0.70717 0.002213 -0.001426 0.003813
13.28763 2.67945 1.64169 -0.004192 -0.003037 -0.001060
0.48805 1.82431 12.88023 -0.006969 0.000733 -0.000461
8.97518 4.06309 1.17235 0.006140 0.000830 0.005706
7.05809 5.23823 2.21882 -0.000400 -0.002978 -0.003940
8.49384 4.12697 6.11648 -0.006997 0.000049 -0.005906
10.39610 2.89158 5.06085 0.002656 0.002135 0.004643
7.26508 9.08807 7.20055 -0.009814 -0.005532 -0.002414
3.14754 6.13262 7.14922 -0.001912 0.000873 -0.001287
1.12292 10.11562 9.26091 -0.000603 0.014699 0.008648
13.42940 12.11135 9.90502 -0.001469 0.012611 -0.001634
3.59236 0.30583 11.54159 -0.006518 0.010099 -0.000360
4.75846 11.65538 11.00492 -0.001645 0.006533 0.007774
13.23037 3.34512 11.20695 0.000266 0.009810 -0.007853
11.51080 3.40438 9.41180 -0.012912 -0.001321 0.002881
1.17785 4.99026 6.91400 0.003170 0.005227 -0.017188
2.91212 4.38203 8.56854 -0.009159 -0.005157 -0.003614
11.82989 7.27321 3.70089 -0.007534 0.001873 0.003862
9.73443 8.41043 8.19562 -0.000931 -0.002496 -0.000288
7.79917 10.63392 2.41697 -0.002593 0.002504 0.008859
6.37451 12.52963 1.69591 0.003693 -0.001202 -0.002339
7.85657 1.42420 5.00508 0.003491 0.000077 -0.001065
9.29294 12.99136 5.70055 0.000347 -0.000291 0.010244
4.00346 2.69829 3.03359 0.004774 0.000906 0.008343
2.83368 3.44803 0.95624 0.004228 0.004363 0.006751
5.88437 1.50937 12.04467 -0.003967 -0.000130 0.011842
7.07189 0.86139 0.61774 -0.000695 -0.003843 0.002637
11.27470 6.60397 10.32498 -0.000121 -0.004065 0.002928
3.76207 2.84343 12.19463 0.000859 -0.004502 0.010044
-----------------------------------------------------------------------------------
total drift: -0.037802 -0.073349 0.041519
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5060951286 eV
energy without entropy= -1428.5559810687 energy(sigma->0) = -1428.52272378
d Force = 0.1140879E-03[ 0.286E-04, 0.200E-03] d Energy = 0.1203500E-03-0.626E-05
d Force = 0.5472957E+00[ 0.547E+00, 0.547E+00] d Ewald = 0.5472954E+00 0.325E-06
--------------------------------------------------------------------------------------------------------
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--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.3119589E-03 (-0.5384097E-02)
number of electron 692.0000047 magnetization
augmentation part 29.5145988 magnetization
free energy = -0.142850641068E+04 energy without entropy= -0.142855619501E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.9482447E-04 (-0.1298648E-03)
number of electron 692.0000047 magnetization
augmentation part 29.5150187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8672
0.8672
free energy = -0.142850650551E+04 energy without entropy= -0.142855612683E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) : 0.8969240E-05 (-0.4234570E-05)
number of electron 692.0000047 magnetization
augmentation part 29.5150187 magnetization
free energy = -0.142850649654E+04 energy without entropy= -0.142855617744E+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 -57.1304 2 -55.2142 3 -55.2335 4 -57.1507 5 -55.0767
6 -55.2801 7 -55.2942 8 -55.1801 9 -57.2136 10 -57.2405
11 -55.3210 12 -54.4045 13 -54.2886 14 -55.8353 15 -54.3405
16 -54.4591 17 -55.6520 18 -54.2360 19 -54.3346 20 -55.3766
21 -54.3913 22 -54.2277 23 -57.4056 24 -55.5155 25 -55.5108
26 -57.4462 27 -55.4152 28 -55.5216 29 -55.4880 30 -55.3375
31 -57.3866 32 -57.4319 33 -55.3050 34 -54.1048 35 -54.0625
36 -55.4204 37 -53.8703 38 -54.1329 39 -55.5652 40 -54.1307
41 -54.2963 42 -55.2425 43 -54.2593 44 -54.1190 45 -57.2915
46 -55.3169 47 -55.3978 48 -57.2825 49 -55.2667 50 -55.4685
51 -55.2382 52 -55.1840 53 -56.9286 54 -57.4810 55 -55.3608
56 -54.1955 57 -54.2832 58 -55.6894 59 -54.1679 60 -54.2621
61 -55.9676 62 -54.3741 63 -54.5452 64 -55.3868 65 -54.6555
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101 -54.4181 102 -55.8510 103 -54.3034 104 -54.5106 105 -55.4498
106 -53.7768 107 -53.8374 108 -53.6415 109 -53.9677 110 -54.0336
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116 -70.5550 117 -70.5808 118 -70.6784 119 -71.1746 120 -70.7828
121 -77.2365 122 -75.8281 123 -75.7972 124 -75.9187 125 -75.9807
126 -76.8547 127 -76.0819 128 -76.1709 129 -76.1328 130 -76.1395
131 -77.2972 132 -76.0718 133 -75.9212 134 -75.5139 135 -75.7410
136 -77.1754 137 -75.8344 138 -76.0046 139 -75.9939 140 -75.8693
141 -77.1093 142 -76.6768 143 -76.4296 144 -76.0495 145 -75.9680
146 -37.9408 147 -38.0907 148 -37.5942 149 -37.6068 150 -37.7309
151 -37.7412 152 -37.4623 153 -37.4874 154 -37.7328 155 -37.6330
156 -38.3976 157 -38.2056 158 -37.2660 159 -37.4003 160 -36.9451
161 -37.2680 162 -37.3269 163 -37.4086 164 -37.5662 165 -37.4317
166 -38.2753 167 -38.1075 168 -37.2368 169 -37.7082 170 -37.3992
171 -37.4243 172 -37.6093 173 -37.7094 174 -38.0233 175 -37.8553
176 -38.1622 177 -38.2524 178 -37.2510 179 -37.6625 180 -37.3539
181 -37.1842 182 -37.8587 183 -38.0987 184 -38.1701 185 -37.7310
186 -38.3095 187 -38.3454 188 -37.6871 189 -37.7276 190 -37.5841
191 -37.8002 192 -36.8669 193 -37.0259 194 -37.3230 195 -37.5615
196 -39.8351 197 -36.8041
E-fermi : -0.3765 XC(G=0): -7.3700 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6547 2.00000
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4 -22.6279 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 17.933 -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
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-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.396
0.004 0.006 8.421 -0.008 0.004 -18.611 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 8.396 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.125 -4.357 -0.448 -0.028 -0.314 -0.105 -0.003 -0.070
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-0.448 0.283 1.884 -0.201 0.248 0.204 -0.039 0.035
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-0.314 0.240 0.248 0.207 1.531 0.035 0.027 0.131
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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 -3803.21726 78.30682 -2992.99057 -179.89156 2243.13779 1106.22260
Hartree 6003.38481 9649.14625 6508.90754 -310.72147 1149.57027 201.78248
E(xc) -2772.81699 -2774.70549 -2772.49628 1.02653 5.70576 4.85406
Local -10834.88571-18453.79903-12208.96542 518.37113 -3322.92480 -1229.24626
n-local -1260.21089 -1259.08708 -1258.36205 -8.24106 -0.22574 -5.06530
augment 137.05236 139.30005 140.79832 -0.38366 2.30697 0.26023
Kinetic 11611.29251 11705.50756 11666.05578 -17.75597 -77.00818 -74.89223
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.1020897 -15.0318508 -16.7535955 2.4039455 0.5620625 3.9155831
in kB -12.5204486 -9.8526140 -10.9811301 1.5756640 0.3684034 2.5664656
external PRESSURE = -11.1180643 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 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 -0.033676850 0.000000000 0.074235440 0.000185589
0.000000000 -0.033676850 13.470739210 0.000000000 0.000185589 0.074235440
length of vectors
13.470739210 13.470781306 13.470781306 0.074234976 0.074235672 0.074235672
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.481E+02 -.130E+02 -.765E+02 0.516E+02 0.141E+02 0.787E+02 -.356E+01 -.114E+01 -.226E+01 0.336E-02 0.238E-02 -.665E-04
-.556E+02 0.699E+02 -.960E+02 0.561E+02 -.705E+02 0.966E+02 -.526E+00 0.653E+00 -.582E+00 0.359E-02 0.402E-02 0.118E-02
-.523E+02 -.255E+02 -.187E+02 0.530E+02 0.266E+02 0.184E+02 -.618E+00 -.105E+01 0.209E+00 0.346E-02 0.125E-02 0.374E-02
-.295E+02 -.339E+01 -.327E+01 0.330E+02 0.422E+01 0.591E+01 -.357E+01 -.840E+00 -.264E+01 0.916E-03 0.995E-03 0.154E-02
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-----------------------------------------------------------------------------------------------
0.914E+01 0.441E+01 0.601E+02 0.439E-12 0.153E-11 0.426E-12 -.921E+01 -.451E+01 -.601E+02 0.283E-01 0.265E-01 0.529E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59747 5.96107 11.85106 -0.004479 -0.003719 0.003053
0.29482 6.65651 12.44710 -0.000680 -0.003149 0.005604
0.38448 7.93077 11.86876 -0.006801 -0.001350 -0.007424
12.77496 8.04880 10.83916 -0.007707 -0.009419 -0.004452
1.30951 8.87258 12.30347 0.009091 -0.004530 0.003442
2.12203 8.45428 13.35026 0.006988 -0.004192 -0.001550
2.04565 7.20432 0.43903 0.005930 -0.012047 0.003005
1.13565 6.25376 -0.00555 -0.002946 -0.002775 -0.005225
2.89738 7.16960 1.65415 0.006517 -0.006652 -0.000927
3.01824 9.31514 0.72135 0.003230 -0.001300 -0.000543
3.66022 9.05787 3.08658 0.001427 0.001940 0.002921
4.59252 10.08289 3.22792 0.004703 0.002008 -0.001021
4.67721 10.79352 4.42588 -0.000401 -0.003661 0.001062
3.82375 10.45420 5.47360 -0.001876 -0.003770 0.002642
2.89543 9.41465 5.33986 0.000179 -0.002003 -0.003382
2.81294 8.71612 4.14986 0.002661 0.005623 0.001422
4.46592 12.25106 6.98886 -0.005511 0.000245 0.004126
5.85410 12.35089 7.01599 0.001137 -0.001226 0.005938
6.43587 0.01071 7.61908 0.002228 0.000314 0.004622
5.62442 1.01791 8.14245 0.005338 0.002845 -0.001730
4.23172 0.92644 8.06933 0.001800 -0.006224 0.001599
3.65722 13.27422 7.46983 0.000834 -0.003407 0.005064
7.18007 2.03770 9.83576 -0.003692 0.002638 0.001348
7.29837 3.40647 10.40629 0.000426 -0.008103 0.002126
6.33925 4.22062 9.79584 -0.003139 -0.000452 -0.007333
5.65415 3.42582 8.75602 0.004448 0.007004 0.001365
6.13335 5.55051 10.14685 0.004481 -0.009632 -0.000591
7.00698 6.03136 11.11278 -0.003469 0.004999 0.001495
7.98643 5.22532 11.69851 0.000690 -0.000919 0.009345
8.15774 3.88129 11.39001 -0.007749 0.000602 -0.001155
8.84024 6.07823 12.55013 -0.005835 0.012775 0.009581
7.20036 7.42381 11.59374 -0.001224 0.004739 0.007336
9.26154 8.53486 12.53280 0.012663 0.014738 0.004604
10.26718 8.50901 0.03268 0.007179 -0.000284 0.008652
11.25932 9.47919 0.05930 0.006161 0.004502 -0.002885
11.22826 10.49814 12.61903 -0.006595 -0.006669 -0.008903
10.19008 10.60324 11.69412 0.005014 0.008814 -0.016061
9.20773 9.62006 11.64348 0.004626 0.004971 -0.008413
12.58257 11.97293 0.39273 -0.001701 0.005583 -0.008095
0.45132 12.10359 0.76723 0.003208 -0.000714 -0.001335
0.76904 12.49710 2.07206 0.005824 0.005537 0.010138
13.20796 12.79281 2.96371 0.003991 0.000660 -0.000335
11.87360 12.77031 2.53555 0.006887 0.004430 -0.000942
11.55561 12.34645 1.26217 0.001940 -0.001589 -0.006815
12.55724 12.30290 5.25496 -0.002949 0.000671 -0.003413
12.60963 13.01581 6.53531 0.010657 -0.001699 -0.004391
0.19209 0.46631 6.50482 0.014911 0.000077 -0.008321
0.67401 0.52184 5.08132 0.006061 -0.007251 -0.005042
0.61436 1.15375 7.63892 -0.009071 -0.003700 0.009328
13.31788 0.94336 8.78772 -0.007141 0.000443 -0.006141
12.15423 0.17963 8.76246 -0.008393 0.002619 0.009251
11.78677 12.87059 7.63980 0.011127 -0.005337 -0.015355
11.45947 0.28212 10.05652 0.002538 0.000873 0.003880
0.04721 1.47012 10.20000 0.002248 0.002196 -0.007899
11.92449 1.44498 12.21393 0.004165 0.000968 -0.005127
10.57434 1.45508 12.61096 0.011352 -0.001211 -0.006289
10.21075 1.92930 0.41071 0.000662 0.000896 0.005729
11.18450 2.39193 1.29737 0.000541 0.001734 0.002270
12.52959 2.36192 0.92380 -0.000221 -0.001102 -0.001309
12.90114 1.86230 13.13718 0.004527 0.000158 -0.003197
9.78899 3.37774 3.05446 -0.008286 0.005084 0.003928
8.84320 4.02279 2.25020 0.004565 -0.002792 -0.007252
7.77478 4.70090 2.84159 -0.004273 0.002253 -0.009942
7.64289 4.73884 4.22728 -0.002135 -0.003059 -0.004373
8.58503 4.07938 5.02891 -0.001093 -0.000044 -0.004004
9.64694 3.39706 4.44981 0.009431 -0.005089 0.003416
5.40909 5.36068 5.38969 -0.001821 -0.001242 -0.004010
5.13395 6.50118 6.33560 -0.001805 0.003135 -0.001509
6.24226 7.35703 6.32491 0.004981 -0.004354 -0.006606
7.18460 6.86987 5.29663 -0.002694 -0.001977 -0.009631
6.39144 8.43595 7.19205 -0.015721 -0.001292 0.008569
5.32275 8.63991 8.05254 -0.005703 0.000189 0.002927
4.16918 7.85434 8.01247 -0.013408 0.001967 0.010198
4.04183 6.75134 7.16583 0.002201 0.001442 -0.002099
3.16719 8.47695 8.92228 -0.005917 -0.002521 0.006022
5.12426 9.73836 9.02698 -0.005628 0.004395 -0.001650
3.05948 10.76631 9.99209 0.006220 -0.004851 0.002381
1.69631 10.91881 9.71782 -0.000910 0.006520 0.003270
1.02790 12.08956 10.06602 -0.001103 -0.002363 -0.000314
1.73255 13.17013 10.60479 -0.011567 0.008236 -0.004149
3.06212 12.97458 10.99406 -0.010485 -0.001176 -0.001554
3.71832 11.77633 10.71392 -0.004578 0.001041 0.003414
1.49296 3.62229 10.04553 0.009305 -0.001546 -0.006584
0.09224 3.04519 10.19741 0.000130 0.007146 0.012894
12.56712 3.57192 9.20761 0.002541 0.004208 -0.003433
12.96473 4.28791 8.12946 0.004598 0.008226 -0.003218
0.90378 4.51166 7.85408 0.000909 -0.001698 -0.002761
1.85936 4.16644 8.74695 -0.003675 0.001494 -0.002983
11.07665 5.85553 7.91173 0.001588 -0.002285 -0.006657
10.87024 6.98172 6.99500 0.004364 -0.000010 0.006956
11.51779 6.69592 5.78398 -0.008246 0.012246 0.005155
12.30651 5.45150 5.97462 0.001336 0.003203 0.000460
11.39324 7.52245 4.66896 0.004520 -0.008241 0.002269
10.63309 8.66888 4.88183 -0.002002 -0.000210 -0.009020
10.10830 9.00181 6.13248 0.004635 -0.011213 -0.001891
10.18586 8.16465 7.23396 -0.007825 0.015482 0.005527
9.33173 10.25089 6.00541 -0.008764 -0.000409 0.008742
10.10146 9.65340 3.90169 0.000268 -0.002635 -0.003564
8.61458 11.68357 4.11850 0.003680 -0.008481 0.006139
7.82109 11.57184 2.97189 0.003113 0.006509 0.011120
7.02877 12.64426 2.55918 0.005450 -0.003687 0.003007
7.03129 0.36168 3.33822 -0.001636 0.000441 -0.005800
7.86999 0.48734 4.45155 0.000346 -0.009849 -0.002857
8.66190 12.89624 4.81913 -0.003631 -0.000456 0.002264
5.58272 1.72346 1.94008 0.005668 -0.008368 0.001798
4.39372 2.45158 2.04534 0.011346 -0.003954 0.001679
3.75357 2.86574 0.87974 0.007519 -0.003877 0.004272
4.28025 2.51571 13.09442 -0.003435 -0.002316 0.001689
5.46471 1.78370 13.01311 -0.005590 -0.000917 0.009442
6.13501 1.41113 0.69574 -0.001050 -0.002188 -0.002137
12.05902 6.85444 10.93524 -0.003696 0.007671 -0.002338
3.40045 8.48573 1.81179 0.003583 0.001080 -0.001279
6.18680 2.12682 8.82599 0.008025 0.000730 0.002263
8.40222 7.41528 12.34547 0.003920 0.009412 0.009404
13.38894 13.00159 4.36151 0.009951 0.008224 -0.005618
12.28270 1.02921 10.89902 -0.003616 -0.000416 -0.004547
6.71804 5.61647 4.88017 -0.006394 0.002626 -0.001812
3.76667 9.64370 9.46106 -0.000159 0.000600 0.002367
12.04809 5.02084 7.32194 0.001341 -0.000985 -0.001886
9.30815 10.56444 4.64233 0.001621 -0.003358 0.003793
3.78547 11.07639 6.69583 -0.002031 -0.007445 -0.000722
12.17059 4.84014 12.09842 -0.004518 0.008095 -0.000570
12.53340 8.95501 10.05404 0.000046 -0.015548 0.002847
3.09600 6.23854 2.41981 -0.005281 -0.002418 -0.002297
3.32542 10.48893 0.58468 -0.001756 -0.012049 -0.000596
12.25820 11.44133 12.60885 -0.004211 0.003225 -0.007423
7.76063 1.02183 10.17776 -0.007206 0.008744 0.002716
4.79887 3.80258 7.96597 0.009258 0.002490 0.002112
9.75926 5.71689 13.26753 -0.005280 0.007308 0.003308
6.48851 8.39393 11.38026 0.005645 0.003440 -0.004822
10.93765 2.76456 2.60973 0.001591 0.000312 0.003642
11.94856 11.26939 5.01234 0.002026 -0.002007 -0.003203
1.50202 1.25955 4.57901 0.003374 0.000011 0.003291
10.35196 13.28506 10.27372 0.002669 -0.001270 -0.001172
2.25780 3.69228 11.01429 -0.003811 -0.005656 -0.007527
1.23372 0.99032 10.83782 -0.006964 0.006232 0.001105
4.71082 4.41055 5.10280 -0.000884 -0.000220 -0.000939
8.17901 7.42927 4.85505 -0.006145 -0.003846 -0.001389
2.02854 8.07530 9.13345 -0.004933 -0.004229 0.002929
5.93610 10.57976 9.36545 -0.008781 -0.002124 0.001711
6.20323 1.43352 3.14310 0.001333 0.007390 0.008211
10.51990 5.64768 8.98844 -0.011439 -0.000663 0.010221
13.05887 4.88860 5.19906 -0.005282 -0.000265 0.003047
8.77605 10.86979 6.90978 0.001692 -0.000856 -0.000786
10.24711 9.67288 2.69453 0.000977 -0.001801 -0.004490
1.35329 9.88048 11.89706 -0.002926 0.000751 -0.009287
1.03873 5.26785 0.44944 0.001034 -0.003692 0.003518
5.22661 10.35385 2.38658 0.003063 0.004266 0.004440
5.38484 11.61494 4.52137 -0.001701 -0.001692 0.006225
2.21920 9.19727 6.16670 -0.009115 -0.004734 0.006183
2.07271 7.92509 4.03325 -0.002334 0.001591 -0.003898
6.49673 11.54402 6.67027 -0.010901 0.004808 0.007557
7.51944 0.06950 7.70771 -0.003466 -0.002221 -0.000135
3.60940 1.70997 8.49579 0.008196 -0.005468 -0.004628
2.57986 13.13023 7.46235 0.001953 -0.000737 0.003220
5.37242 6.16874 9.67392 -0.001719 0.011220 -0.004591
8.93572 3.27231 11.85022 0.001793 0.002548 0.010015
10.28874 7.69919 0.75352 0.002648 0.005524 0.007994
12.03520 9.43428 0.82215 0.000496 0.003961 -0.006786
10.14687 11.45284 11.01564 0.005092 0.001142 -0.012752
8.40344 9.70839 10.91374 0.011771 0.001713 0.002133
1.24832 11.84529 0.07050 0.006112 -0.001326 -0.005889
1.81067 12.53017 2.39291 0.000927 -0.003054 -0.001638
11.07661 13.06037 3.22008 0.007392 -0.002865 -0.009001
10.51621 12.27584 0.94494 0.004522 0.003248 -0.006957
1.47713 1.81764 7.60912 0.000875 -0.008927 -0.004821
10.92502 12.20215 7.67105 -0.012724 -0.005118 -0.000047
9.80799 1.08366 11.93290 0.004429 0.001257 0.002574
9.16310 1.88936 0.70722 0.002735 -0.001671 0.003542
13.28755 2.67944 1.64192 -0.004000 -0.003921 -0.003435
0.48798 1.82430 12.88017 -0.002766 0.001227 -0.000574
8.97560 4.06302 1.17225 0.004780 0.001278 0.005973
7.05810 5.23813 2.21881 -0.001810 -0.002004 -0.007557
8.49340 4.12714 6.11646 -0.005676 -0.001297 -0.001944
10.39623 2.89165 5.06086 0.002458 0.002144 0.004462
7.26465 9.08810 7.20071 -0.004912 -0.003852 -0.004301
3.14761 6.13248 7.14896 -0.006302 -0.000021 0.000186
1.12295 10.11586 9.26110 -0.001483 0.012001 0.007254
13.42933 12.11167 9.90490 -0.001647 0.010667 -0.002256
3.59212 0.30633 11.54162 -0.008956 0.004262 -0.003272
4.75811 11.65566 11.00511 -0.002022 0.005419 0.007276
13.23038 3.34582 11.20676 0.000077 0.006884 -0.006040
11.51053 3.40441 9.41174 -0.005515 0.000809 0.000985
1.17788 4.99024 6.91372 -0.000294 0.000538 -0.007795
2.91194 4.38186 8.56843 0.004276 -0.001612 -0.007445
11.82990 7.27279 3.70105 -0.009516 0.004852 0.004513
9.73421 8.41078 8.19556 0.001560 -0.006595 -0.002084
7.79898 10.63396 2.41713 -0.001582 0.001484 0.009444
6.37494 12.52932 1.69601 0.000495 0.000155 -0.005162
7.85676 1.42426 5.00512 0.002295 -0.006851 -0.006188
9.29269 12.99163 5.70071 -0.002849 -0.002034 0.005425
4.00355 2.69841 3.03385 0.009253 -0.001777 0.002765
2.83397 3.44817 0.95668 0.005867 0.002880 0.006602
5.88438 1.50930 12.04496 -0.001640 -0.002047 0.004939
7.07187 0.86126 0.61761 0.002340 -0.005704 0.003101
11.27465 6.60376 10.32504 -0.005273 -0.005401 -0.000974
3.76209 2.84321 12.19493 -0.002516 -0.002076 0.004688
-----------------------------------------------------------------------------------
total drift: -0.037103 -0.072353 0.040889
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5064965396 eV
energy without entropy= -1428.5561774427 energy(sigma->0) = -1428.52305684
d Force = 0.4064175E-03[ 0.236E-03, 0.576E-03] d Energy = 0.4014110E-03 0.501E-05
d Force = 0.6784949E+00[ 0.678E+00, 0.679E+00] d Ewald = 0.6784945E+00 0.350E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000401 1 .order -0.000406 -0.000576 -0.000236
(g-gl).g = 0.173E-02 g.g = 0.180E-02 gl.gl = 0.346E-02
g(Force) = 0.180E-02 g(Stress)= 0.000E+00 ortho = 0.186E-03
gamma = 0.49975
trial = 0.30431
opt step = 0.51590 (harmonic = 0.51590) maximal distance =0.00118206
next E = -1428.506584 (d E = -0.00049)
--------------------------------------------------------------------------------------------------------
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 1.498 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 0.698 1.441 0.090 2.230
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 2.202
15 0.696 1.511 0.032 2.239
16 0.696 1.500 0.033 2.229
17 0.688 1.460 0.055 2.204
18 0.696 1.505 0.032 2.233
19 0.696 1.495 0.033 2.223
20 0.684 1.490 0.047 2.220
21 0.697 1.503 0.033 2.233
22 0.699 1.514 0.033 2.246
23 0.698 1.445 0.091 2.234
24 0.700 1.507 0.038 2.244
25 0.700 1.512 0.038 2.250
26 0.698 1.452 0.092 2.242
27 0.696 1.493 0.033 2.222
28 0.700 1.509 0.038 2.247
29 0.701 1.512 0.038 2.251
30 0.697 1.492 0.033 2.222
31 0.698 1.448 0.091 2.237
32 0.696 1.444 0.091 2.231
33 0.683 1.481 0.046 2.209
34 0.697 1.503 0.033 2.233
35 0.697 1.509 0.033 2.239
36 0.689 1.454 0.054 2.197
37 0.698 1.507 0.032 2.237
38 0.694 1.496 0.032 2.223
39 0.689 1.451 0.055 2.195
40 0.694 1.500 0.031 2.226
41 0.695 1.489 0.032 2.216
42 0.682 1.486 0.046 2.214
43 0.699 1.501 0.033 2.233
44 0.698 1.512 0.033 2.243
45 0.700 1.456 0.092 2.248
46 0.702 1.520 0.039 2.261
47 0.698 1.498 0.037 2.233
48 0.695 1.434 0.090 2.220
49 0.695 1.492 0.033 2.219
50 0.698 1.495 0.037 2.230
51 0.703 1.520 0.039 2.262
52 0.697 1.497 0.033 2.227
53 0.696 1.459 0.093 2.248
54 0.657 1.366 0.059 2.081
55 0.680 1.473 0.045 2.198
56 0.695 1.497 0.032 2.223
57 0.693 1.507 0.032 2.232
58 0.686 1.452 0.055 2.193
59 0.695 1.502 0.032 2.229
60 0.694 1.495 0.032 2.221
61 0.686 1.448 0.055 2.189
62 0.693 1.505 0.031 2.230
63 0.697 1.488 0.033 2.218
64 0.680 1.484 0.046 2.211
65 0.696 1.493 0.033 2.222
66 0.695 1.505 0.032 2.231
67 0.696 1.433 0.091 2.219
68 0.697 1.494 0.036 2.227
69 0.700 1.509 0.038 2.247
70 0.700 1.453 0.092 2.245
71 0.697 1.495 0.033 2.224
72 0.702 1.511 0.038 2.251
73 0.699 1.506 0.037 2.242
74 0.695 1.484 0.033 2.212
75 0.695 1.438 0.089 2.222
76 0.697 1.443 0.091 2.231
77 0.681 1.479 0.045 2.205
78 0.697 1.502 0.033 2.232
79 0.694 1.510 0.033 2.237
80 0.685 1.444 0.053 2.182
81 0.695 1.501 0.032 2.228
82 0.695 1.491 0.032 2.218
83 0.703 1.434 0.076 2.214
84 0.674 1.493 0.031 2.198
85 0.696 1.476 0.031 2.203
86 0.683 1.482 0.047 2.211
87 0.702 1.480 0.033 2.215
88 0.704 1.502 0.031 2.238
89 0.700 1.443 0.090 2.233
90 0.700 1.517 0.038 2.256
91 0.697 1.504 0.037 2.238
92 0.698 1.434 0.090 2.222
93 0.695 1.486 0.033 2.213
94 0.701 1.501 0.037 2.238
95 0.703 1.512 0.038 2.253
96 0.697 1.495 0.033 2.225
97 0.698 1.449 0.091 2.238
98 0.699 1.442 0.092 2.232
99 0.681 1.491 0.047 2.218
100 0.695 1.492 0.033 2.219
101 0.692 1.505 0.032 2.228
102 0.687 1.454 0.057 2.197
103 0.697 1.509 0.032 2.239
104 0.696 1.500 0.033 2.229
105 0.688 1.452 0.055 2.194
106 0.697 1.501 0.032 2.229
107 0.696 1.486 0.033 2.215
108 0.696 1.498 0.033 2.226
109 0.695 1.492 0.033 2.220
110 0.693 1.508 0.032 2.233
111 0.973 2.267 0.027 3.267
112 0.967 2.230 0.032 3.229
113 0.967 2.237 0.032 3.236
114 0.965 2.226 0.031 3.223
115 0.966 2.233 0.032 3.231
116 0.961 2.219 0.030 3.210
117 0.965 2.235 0.032 3.231
118 0.964 2.220 0.031 3.214
119 0.966 2.226 0.031 3.223
120 0.966 2.242 0.033 3.240
121 1.245 2.932 0.022 4.199
122 1.277 2.880 0.023 4.181
123 1.276 2.876 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 4.182
127 1.282 2.868 0.025 4.175
128 1.278 2.882 0.024 4.184
129 1.280 2.876 0.024 4.181
130 1.279 2.874 0.024 4.176
131 1.245 2.923 0.022 4.190
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 4.185
135 1.278 2.867 0.022 4.167
136 1.251 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 1.247 2.925 0.022 4.195
142 1.273 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 0.165
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 0.165 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 0.166
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 0.153 0.004 0.000 0.157
197 0.164 0.002 0.000 0.166
--------------------------------------------------
tot 126.36 257.82 6.08 390.26
total amount of memory used by VASP MPI-rank0 689767. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25724. 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): 2295.036
User time (sec): 2292.672
System time (sec): 2.364
Elapsed time (sec): 2294.833
Maximum memory used (kb): 1513028.
Average memory used (kb): N/A
Minor page faults: 441748
Major page faults: 0
Voluntary context switches: 22941