Stage_1/0.005_+e6 OUTCAR.out output for 744: XXX MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-3)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 19:38:04
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-3)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.75 0.73 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: MT amorphous(poly(oxydiphenylene_pyromel
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.935 0.445 0.881- 122 1.23 111 1.39 2 1.49
2 0.022 0.497 0.925- 8 1.39 3 1.40 1 1.49
3 0.029 0.591 0.882- 5 1.39 2 1.40 4 1.50
4 0.948 0.600 0.806- 123 1.22 111 1.40 3 1.50
5 0.097 0.661 0.915- 146 1.09 6 1.39 3 1.39
6 0.157 0.630 0.993- 5 1.39 7 1.40 10 1.48
7 0.152 0.535 0.034- 8 1.39 6 1.40 9 1.49
8 0.084 0.464 0.001- 147 1.09 2 1.39 7 1.39
9 0.215 0.532 0.124- 124 1.22 112 1.42 7 1.49
10 0.224 0.692 0.055- 125 1.22 112 1.42 6 1.48
11 0.272 0.673 0.231- 12 1.40 16 1.40 112 1.42
12 0.341 0.749 0.241- 148 1.09 13 1.40 11 1.40
13 0.347 0.802 0.330- 149 1.09 14 1.39 12 1.40
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 18 1.39 121 1.39
18 0.435 0.918 0.523- 152 1.09 17 1.39 19 1.40
19 0.478 0.002 0.566- 153 1.09 20 1.39 18 1.40
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 1.39 20 1.40
22 0.272 0.987 0.557- 155 1.09 21 1.39 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 1.40 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 1.39 32 1.49
29 0.593 0.390 0.869- 30 1.39 28 1.39 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 1.49
33 0.688 0.636 0.932- 34 1.40 38 1.40 114 1.43
34 0.762 0.631 0.004- 158 1.08 35 1.39 33 1.40
35 0.836 0.703 0.006- 159 1.09 34 1.39 36 1.39
36 0.833 0.782 0.939- 35 1.39 37 1.39 126 1.40
37 0.756 0.790 0.870- 160 1.09 36 1.39 38 1.39
38 0.684 0.716 0.866- 161 1.09 37 1.39 33 1.40
39 0.934 0.889 0.032- 126 1.39 44 1.39 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 1.39
45 0.932 0.914 0.393- 132 1.23 115 1.41 46 1.47
46 0.936 0.967 0.488- 52 1.39 47 1.40 45 1.47
47 0.014 0.036 0.483- 49 1.39 46 1.40 48 1.51
48 0.050 0.040 0.377- 133 1.22 115 1.43 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 1.40 49 1.40 54 1.52
51 0.902 0.015 0.651- 52 1.39 50 1.40 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 1.40 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- 56 1.41 60 1.41 116 1.43
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 1.40
58 0.830 0.178 0.097- 131 1.39 59 1.40 57 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 1.37 62 1.40 66 1.40
62 0.656 0.299 0.168- 172 1.09 63 1.39 61 1.40
63 0.577 0.350 0.212- 173 1.09 64 1.39 62 1.39
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 1.22 117 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 1.23 117 1.40 69 1.48
71 0.475 0.627 0.535- 176 1.09 72 1.39 69 1.39
72 0.395 0.643 0.599- 71 1.39 73 1.40 76 1.48
73 0.309 0.585 0.596- 74 1.40 72 1.40 75 1.49
74 0.300 0.503 0.533- 177 1.09 68 1.39 73 1.40
75 0.235 0.631 0.664- 139 1.23 118 1.42 73 1.49
76 0.381 0.724 0.672- 140 1.22 118 1.43 72 1.48
77 0.227 0.801 0.744- 78 1.40 82 1.41 118 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- 136 1.40 81 1.40 79 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 1.41
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 1.35 84 1.50
86 0.963 0.320 0.604- 85 1.35 119 1.42 87 1.45
87 0.067 0.336 0.584- 184 1.09 88 1.35 86 1.45
88 0.138 0.311 0.650- 185 1.09 87 1.35 83 1.46
89 0.822 0.436 0.589- 142 1.23 119 1.41 90 1.46
90 0.807 0.519 0.521- 96 1.38 91 1.40 89 1.46
91 0.855 0.498 0.431- 93 1.39 90 1.40 92 1.48
92 0.913 0.406 0.445- 143 1.22 119 1.44 91 1.48
93 0.846 0.560 0.348- 186 1.09 94 1.39 91 1.39
94 0.789 0.645 0.364- 93 1.39 95 1.40 98 1.48
95 0.751 0.669 0.457- 96 1.38 94 1.40 97 1.47
96 0.756 0.607 0.539- 187 1.09 90 1.38 95 1.38
97 0.693 0.762 0.448- 144 1.23 120 1.40 95 1.47
98 0.750 0.718 0.291- 145 1.22 120 1.41 94 1.48
99 0.640 0.868 0.308- 100 1.40 104 1.40 120 1.41
100 0.581 0.860 0.223- 188 1.09 101 1.39 99 1.40
101 0.522 0.939 0.192- 189 1.09 100 1.39 102 1.40
102 0.522 0.027 0.248- 141 1.36 103 1.40 101 1.40
103 0.584 0.037 0.330- 190 1.09 104 1.38 102 1.40
104 0.643 0.958 0.360- 191 1.09 103 1.38 99 1.40
105 0.414 0.128 0.144- 141 1.38 106 1.39 110 1.40
106 0.326 0.182 0.152- 192 1.09 107 1.39 105 1.39
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 1.39
110 0.455 0.105 0.052- 195 1.09 109 1.39 105 1.40
111 0.895 0.511 0.813- 196 1.03 1 1.39 4 1.40
112 0.252 0.630 0.136- 9 1.42 10 1.42 11 1.42
113 0.459 0.160 0.656- 26 1.40 23 1.42 20 1.42
114 0.624 0.552 0.918- 32 1.42 31 1.42 33 1.43
115 0.994 0.966 0.326- 45 1.41 48 1.43 42 1.43
116 0.912 0.078 0.809- 53 1.40 55 1.43 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 99 1.41 98 1.41
121 0.281 0.824 0.499- 14 1.37 17 1.39
122 0.904 0.362 0.899- 1 1.23
123 0.930 0.667 0.748- 4 1.22
124 0.230 0.463 0.181- 9 1.22
125 0.247 0.779 0.045- 10 1.22
126 0.910 0.852 0.938- 39 1.39 36 1.40
127 0.576 0.078 0.756- 23 1.22
128 0.356 0.284 0.592- 26 1.22
129 0.725 0.426 0.986- 31 1.22
130 0.481 0.625 0.846- 32 1.22
131 0.812 0.206 0.194- 61 1.37 58 1.39
132 0.887 0.838 0.375- 45 1.23
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 1.22
138 0.607 0.553 0.362- 70 1.23
139 0.151 0.601 0.679- 75 1.23
140 0.441 0.787 0.697- 76 1.22
141 0.460 0.107 0.234- 102 1.36 105 1.38
142 0.781 0.421 0.669- 89 1.23
143 0.969 0.364 0.387- 92 1.22
144 0.652 0.808 0.515- 97 1.23
145 0.760 0.719 0.202- 98 1.22
146 0.100 0.736 0.885- 5 1.09
147 0.077 0.391 0.035- 8 1.09
148 0.388 0.769 0.179- 12 1.09
149 0.400 0.863 0.337- 13 1.09
150 0.165 0.684 0.460- 15 1.09
151 0.154 0.589 0.301- 16 1.09
152 0.482 0.859 0.497- 18 1.09
153 0.558 0.007 0.572- 19 1.09
154 0.268 0.128 0.631- 21 1.09
155 0.192 0.976 0.556- 22 1.09
156 0.399 0.460 0.719- 27 1.09
157 0.664 0.245 0.880- 30 1.09
158 0.764 0.571 0.058- 34 1.08
159 0.893 0.700 0.063- 35 1.09
160 0.753 0.853 0.820- 37 1.09
161 0.624 0.723 0.812- 38 1.09
162 0.093 0.879 0.008- 40 1.09
163 0.134 0.931 0.180- 41 1.09
164 0.822 0.970 0.241- 43 1.09
165 0.781 0.911 0.073- 44 1.09
166 0.110 0.136 0.565- 49 1.09
167 0.811 0.907 0.572- 52 1.09
168 0.728 0.083 0.886- 56 1.09
169 0.680 0.140 0.053- 57 1.09
170 0.986 0.199 0.122- 59 1.09
171 0.036 0.138 0.957- 60 1.09
172 0.666 0.302 0.088- 62 1.09
173 0.524 0.389 0.165- 63 1.09
174 0.631 0.307 0.455- 65 1.09
175 0.772 0.215 0.377- 66 1.09
176 0.539 0.676 0.536- 71 1.09
177 0.234 0.457 0.532- 74 1.09
178 0.083 0.753 0.689- 78 1.09
179 0.997 0.901 0.738- 79 1.08
180 0.267 0.024 0.857- 81 1.09
181 0.353 0.867 0.819- 82 1.09
182 0.982 0.250 0.833- 84 1.10
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 1.03
197 0.279 0.214 0.906- 108 1.09
LATTYP: Found a base centered orthorhombic cell.
ALAT = 19.0028758280
B/A-ratio = 1.0050125316
C/A-ratio = 0.7088789787
Lattice vectors:
A1 = ( -0.0336768500, -13.4707392100, 0.0000000000)
A2 = ( 13.4707392100, 0.0336768500, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 13.4707392100)
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 0.033676850 0.000000000 0.074235440 -0.000185589 0.000000000
0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
position of ions in fractional coordinates (direct lattice)
0.935426460 0.444795140 0.880960490
0.022036870 0.496575890 0.925340940
0.028542860 0.591183580 0.882433970
0.948328450 0.599819850 0.805937660
0.097069380 0.661163530 0.914935660
0.157325370 0.630232680 0.992739680
0.151845360 0.534906930 0.034217540
0.084451040 0.464255390 0.000978570
0.215108740 0.532448060 0.124475840
0.223812880 0.691737430 0.055218590
0.271685970 0.673033510 0.230871560
0.340969930 0.749103620 0.241371820
0.347233470 0.801948250 0.330284710
0.283817050 0.777092650 0.408136830
0.214897440 0.699871260 0.398212490
0.208834750 0.647897320 0.309917220
0.331490950 0.910864640 0.520869890
0.434536350 0.918442680 0.523156840
0.477730300 0.002320700 0.565666040
0.417599170 0.077117060 0.604737870
0.314204110 0.070052990 0.599137800
0.271551920 0.986757350 0.556918650
0.533121080 0.153082990 0.730598330
0.541851940 0.254727540 0.773099330
0.470511740 0.315118370 0.727933620
0.419636200 0.256014000 0.650693990
0.455252220 0.413861080 0.754217210
0.520143370 0.449693480 0.825895670
0.592962030 0.389860920 0.869206250
0.605661530 0.290092370 0.846109620
0.656305150 0.453229350 0.932602040
0.534420060 0.553069180 0.861918790
0.687520410 0.635695720 0.932002740
0.762112120 0.631264910 0.004184600
0.835648790 0.703459810 0.006317950
0.833323840 0.781765930 0.938857450
0.756356930 0.789559010 0.870066680
0.683557630 0.716431050 0.866186570
0.933937150 0.888808300 0.031519630
0.033375140 0.898642470 0.059351840
0.057020940 0.928143340 0.156172610
0.980513640 0.950305520 0.222417110
0.881464760 0.948422180 0.190530810
0.857782740 0.916651540 0.096085380
0.932201430 0.914439720 0.392747500
0.936152090 0.967462640 0.487786810
0.014336000 0.035820470 0.482939480
0.050096570 0.039765550 0.377137250
0.045452160 0.087109250 0.567119580
0.988501910 0.071776040 0.652470790
0.902156980 0.015011310 0.650673530
0.875011130 0.956927880 0.569834230
0.850639500 0.022802360 0.746822100
0.003510000 0.110848800 0.757432520
0.885209120 0.109437590 0.906994820
0.785034370 0.110389420 0.936549010
0.757991490 0.143339370 0.030832660
0.830145720 0.177816650 0.096703120
0.929972490 0.175442980 0.068831550
0.957610730 0.140618670 0.975568750
0.726628660 0.251280160 0.227429310
0.656273040 0.299112900 0.167857490
0.577054570 0.349685460 0.211799250
0.567448910 0.352800280 0.314738240
0.637535150 0.303747830 0.374061260
0.716296740 0.252893790 0.331048310
0.401591180 0.399244680 0.401313690
0.381199510 0.483938740 0.471708690
0.463583390 0.547298180 0.470987030
0.533557470 0.511040730 0.394574650
0.474534670 0.627435680 0.535406640
0.395167570 0.642854790 0.599234970
0.309495970 0.584580320 0.596334200
0.300118950 0.502699170 0.533400870
0.235112990 0.630962330 0.663842460
0.380515290 0.724459790 0.671656510
0.227372240 0.800995040 0.743619090
0.126127000 0.812432800 0.723466420
0.076437970 0.899223730 0.749562870
0.128666130 0.979394810 0.789663980
0.227396570 0.964801400 0.818404180
0.276219410 0.875951970 0.797374260
0.110743330 0.270685840 0.746540900
0.006848910 0.227747360 0.757740310
0.932943180 0.266816050 0.684360540
0.962543830 0.319792250 0.604314120
0.067145250 0.336461030 0.583786000
0.138067220 0.310945680 0.650132350
0.822348440 0.435887880 0.588615100
0.806982130 0.519445200 0.520653700
0.854909440 0.498235380 0.430677610
0.913401180 0.405890930 0.444636400
0.845707560 0.559531320 0.347925080
0.789406910 0.644653360 0.363890510
0.750590570 0.669320160 0.456816900
0.756338740 0.607261510 0.538592610
0.692991430 0.761977060 0.447551200
0.749844410 0.717647930 0.291225950
0.639647880 0.868236890 0.307784470
0.580671790 0.859886300 0.222766680
0.521643110 0.939345970 0.192277480
0.521867490 0.027413900 0.247821150
0.584202880 0.036775300 0.330375030
0.643165780 0.958099600 0.360015030
0.414425320 0.128402490 0.144293630
0.326175740 0.182404700 0.152097330
0.278570280 0.212933160 0.065570710
0.317623900 0.189304730 0.972349680
0.405563970 0.134969420 0.966376350
0.455426110 0.105013980 0.051990130
0.895383400 0.511091910 0.812960570
0.252251870 0.630319570 0.136282530
0.459248280 0.159535150 0.655722400
0.623753030 0.552495530 0.917665810
0.993923450 0.966204920 0.326245590
0.911808160 0.078195710 0.809400920
0.498858600 0.418067770 0.363492960
0.279716910 0.717623140 0.703840910
0.894298140 0.373909040 0.544583290
0.691179660 0.785234870 0.346394050
0.280895110 0.823681900 0.498724040
0.903856320 0.361523930 0.899213650
0.930229890 0.667135860 0.747768070
0.230064100 0.463255750 0.181150670
0.246684830 0.778826880 0.044915340
0.909766460 0.851875570 0.938355940
0.576435440 0.077755880 0.755840240
0.356082620 0.283958350 0.592120360
0.724528030 0.426394910 0.985842800
0.481414460 0.625021150 0.846397230
0.811824810 0.205604990 0.194177230
0.886928000 0.837737030 0.374858130
0.111566840 0.094479960 0.339787860
0.768334860 0.988341980 0.765453690
0.167303870 0.276142410 0.818582190
0.091566990 0.075127890 0.804754270
0.349691070 0.328786900 0.379966300
0.607390240 0.552513920 0.361787880
0.150540700 0.601268700 0.679498110
0.440902760 0.786730420 0.696960290
0.460335110 0.106959590 0.233621940
0.781218920 0.420577610 0.668682600
0.969249210 0.364177920 0.387004470
0.651719120 0.807844540 0.514726350
0.760326950 0.719033330 0.201564200
0.100198120 0.735980160 0.884711290
0.077361050 0.391016900 0.034632100
0.388166380 0.769238430 0.179012880
0.399735750 0.862967100 0.337351400
0.164562970 0.683717240 0.459501430
0.153899070 0.589151130 0.301317750
0.482300720 0.858624000 0.497452090
0.558189460 0.006542720 0.572069430
0.267888700 0.128127370 0.630739600
0.191575650 0.976131640 0.556387250
0.398608730 0.459749790 0.719272960
0.663502030 0.244950290 0.880256660
0.763802180 0.571151240 0.057726400
0.893239600 0.700128360 0.062958620
0.753049690 0.852623370 0.819690590
0.623907990 0.723104980 0.811996790
0.092547830 0.879436420 0.007624790
0.134382850 0.930625780 0.179849120
0.822258040 0.970069250 0.241233740
0.780609860 0.911442280 0.072558010
0.109553160 0.136289380 0.564820430
0.810952380 0.907335760 0.572150930
0.728127050 0.082784630 0.886285790
0.680237480 0.140436120 0.052855400
0.986289760 0.199109020 0.121996670
0.036113280 0.137858710 0.956585530
0.665992690 0.301958100 0.087833480
0.523818380 0.389416170 0.165449260
0.630889070 0.307303990 0.454807200
0.771884250 0.215431780 0.376513710
0.539407070 0.675759580 0.536016010
0.233698930 0.456811990 0.532070360
0.083457010 0.752968770 0.689494000
0.997065350 0.900882520 0.737673220
0.266624260 0.024349220 0.856680240
0.353409830 0.867175770 0.819042520
0.982073180 0.249930000 0.832661710
0.854476090 0.254399060 0.699423210
0.087517010 0.371953690 0.513942920
0.216214720 0.326991120 0.636903460
0.878043410 0.541056160 0.276070660
0.722834710 0.625468730 0.609963470
0.579165000 0.790215960 0.181687480
0.472976030 0.930832920 0.128280920
0.583092930 0.106244420 0.371513230
0.689997870 0.965137500 0.425440940
0.297294360 0.200712320 0.225500240
0.210241730 0.256036790 0.071272400
0.436647100 0.114410140 0.894527590
0.524948360 0.064130360 0.046266290
0.837135350 0.492384710 0.767742270
0.279173730 0.213553560 0.905582140
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.074235440 -0.000185589 0.000000000 1.000000000 0.000000000 0.000000000
-0.000185589 0.074235440 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 1.000000000
Length of vectors
0.074235672 0.074235672 0.074234976
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 0.033676850 0.000000000 0.074235440 -0.000185589 0.000000000
0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
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):
12.61586519 6.02322155 11.86718902
0.31357604 6.68998644 12.46502648
0.40440262 7.96464107 11.88703788
12.79488528 8.11195349 10.85657604
1.32986221 8.90963048 12.32485967
2.14051328 8.49499830 13.37293733
2.06348323 7.21070543 0.46093556
1.15325259 6.25670733 0.01318206
2.91560491 7.17971314 1.67678158
3.03822048 9.32575183 0.74383523
3.68247650 9.07540842 3.11001058
4.61834446 10.10246230 3.25145684
4.70449861 10.81452947 4.44917919
3.84939550 10.47757049 5.49790480
2.91839683 9.43502029 5.36421660
2.83497760 8.73468873 4.17481405
4.49610319 12.28118359 7.01650245
5.88445610 12.38673564 7.04730936
6.43545844 0.04735000 7.61993970
5.62796657 1.05288723 8.14626614
4.23492079 0.95424696 8.07082905
3.69123598 13.30149594 7.50210590
7.18669039 2.08009487 9.84169957
7.30772460 3.44961613 10.41421946
6.34875314 4.26072274 9.80580396
5.66143156 3.46282985 8.76532904
6.14652147 5.59034614 10.15986334
7.02185995 6.07522038 11.12542519
8.00076616 5.27168387 11.70885071
8.16847792 3.92815544 11.39772203
8.85617885 6.12743667 12.56283887
7.21765888 7.46824827 11.61068324
9.28281637 8.58644478 12.55476585
10.28747263 8.52927051 0.05636966
11.28049723 9.50426566 0.08510746
11.25181554 10.55902869 12.64710386
10.21527681 10.66141523 11.72044134
9.23215371 9.67387590 11.66817339
12.61075605 12.00435688 0.42459272
0.47985125 12.10650233 0.79951316
0.79937116 12.50469717 2.10376050
13.24024683 12.83433844 2.99612288
11.90592178 12.80563280 2.56659085
11.58583753 12.37686126 1.29434110
12.58823780 12.34957260 5.29059915
12.64324176 13.06396357 6.57084891
0.19432284 0.48301100 6.50555179
0.67617701 0.53735845 5.08031754
0.61520776 1.17495668 7.63951996
13.31826863 1.00016595 8.78926385
12.15322694 0.23259525 8.76505343
11.81927305 12.91999353 7.67608831
11.45951078 0.33581150 10.06024575
0.05101533 1.49333348 10.20317595
11.92810672 1.50401629 12.21789069
10.57871084 1.51346457 12.61600747
10.21553290 1.95641404 0.41533872
11.18866481 2.42327841 1.30266251
12.53332525 2.39466517 0.92721186
12.90446000 1.92648674 13.14163221
9.79668751 3.40940007 3.06364092
8.85055615 4.05137308 2.26116447
7.78512793 4.72995502 2.85309246
7.65583748 4.77159046 4.23975675
8.59829901 4.11317798 5.03888168
9.65756325 3.43078891 4.45946545
5.42317536 5.39164529 5.40599206
5.15133672 6.53185016 6.35426475
6.26324223 7.38812308 6.34454345
7.20462377 6.90206493 5.31521221
6.41346284 8.46800325 7.21232322
5.34484860 8.67303722 8.07213801
4.18882632 7.88515189 8.03306249
4.05975343 6.78183648 7.18530401
3.18839460 8.50744686 8.94244866
5.15021976 9.77182346 9.04770968
3.08984714 10.79765247 10.01709883
1.72638410 10.94831793 9.74562747
1.05995898 12.11578255 10.09716594
1.76621081 13.19750514 10.63735754
3.09569136 13.00424605 11.02450928
3.75037894 11.80902275 10.74122071
1.50091036 3.65006784 10.05645777
0.09992969 3.06815594 10.20732210
12.57641980 3.62562801 9.21884236
12.97694651 4.34025345 8.14055791
0.91582710 4.53464003 7.86402896
1.87033919 4.19331783 8.75776334
11.09232071 5.89942606 7.92908051
10.88813910 7.02448744 7.01359021
11.53304111 6.74038953 5.80154577
12.31785822 5.49841134 5.98958099
11.41114924 7.56578126 4.68680802
10.65560451 8.71054203 4.90187416
10.13355042 9.04151485 6.15366133
10.20889258 8.20573254 7.25524059
9.36076782 10.28773203 6.02884550
10.12512662 9.69250051 3.92302882
8.64576926 11.71733404 4.14608433
7.85103651 11.60285929 3.00083185
7.05855251 12.67125189 2.59011979
7.03086407 0.38686035 3.33833408
7.87088312 0.51506459 4.45039587
8.69618427 12.92796965 4.84966858
5.58693960 1.74363300 1.94374186
4.39997115 2.46811072 2.04886347
3.75971851 2.87774844 0.88328593
4.28500391 2.56077122 13.09826896
5.46779182 1.83179598 13.01780379
6.13846290 1.42995325 0.70034548
12.07868824 6.91493952 10.95117983
3.41924633 8.49936559 1.83582642
6.19178645 2.16452244 8.83306544
8.42102071 7.46352924 12.36163681
13.42142233 13.04896671 4.39476926
12.28536332 1.08406084 10.90322871
6.73407331 5.64848189 4.89651887
3.79216083 9.67633415 9.48125734
12.05944910 5.06694831 7.33593948
9.33714518 10.60097091 4.66618391
3.81160378 11.10506373 6.71818148
12.18778776 4.90043361 12.11307257
12.55335129 9.01814040 10.07298866
3.11473449 6.24814523 2.44023343
3.34925545 10.49968136 0.60504283
12.28391521 11.50603171 12.64034815
7.76763006 1.06684171 10.18172676
4.80625893 3.83712062 7.97629895
9.77428778 5.76825445 13.28003126
6.50605739 8.43570943 11.40159635
10.94280443 2.79699090 2.61571083
11.97578813 11.31480600 5.04961611
1.50606959 1.27647212 4.57719365
10.38332277 13.33957216 10.31122704
2.26300641 3.72547666 11.02690720
1.23600511 1.01511190 10.84063490
4.72166972 4.44077908 5.11842694
8.20060245 7.46322592 4.87355018
2.04814335 8.10460359 9.15334183
5.96578070 10.61268853 9.38857031
6.20465628 1.45632738 3.14706023
10.53776007 5.69180029 9.00764892
13.06876770 4.93838705 5.21323629
8.80634396 10.90421097 6.93374443
10.26638084 9.71151589 2.71521877
1.37452824 9.91757116 11.91771506
1.05527875 5.26989196 0.46651999
5.25479360 10.37528250 2.41143582
5.41379805 11.63826659 4.54437273
2.23981030 9.21571860 6.18982393
2.09297499 7.94148406 4.05897283
6.52586297 11.58254235 6.70104737
7.51944498 0.10693334 7.70619810
3.61297374 1.73499203 8.49652866
2.61353866 13.15566642 7.49494754
5.38503717 6.20659341 9.68913846
8.94611197 3.32200613 11.85770790
10.30821455 7.71955185 0.77761728
12.05617582 9.46132805 0.84809915
10.17284966 11.51082740 11.04183817
8.42885372 9.76176986 10.93819700
1.27630433 11.84977538 0.10271156
1.84157687 12.54074278 2.42270059
11.10909250 13.09524094 3.24959680
10.54608635 12.30408974 0.97741003
1.48035184 1.83960810 7.60854871
10.95468423 12.24979372 7.70729597
9.81119753 1.13969119 11.93892474
9.16803114 1.91468660 0.71200131
13.29275751 2.71536082 1.64338533
0.49111522 1.85827491 12.88591421
8.98158284 4.09002735 1.18318190
7.06933510 5.26336422 2.22872383
8.50889116 4.16085826 6.12658918
10.40510650 2.92801996 5.07191800
7.28896942 9.12114660 7.22053188
3.16348133 6.16146543 7.16738106
1.14958523 10.14585650 9.28799386
13.46154619 12.16913151 9.93700357
3.59244588 0.33698106 11.54011610
4.78989540 11.69340038 11.03310819
13.23766855 3.39981498 11.21656875
11.51899193 3.45571946 9.42174766
1.19144505 5.01343845 6.92319104
2.92358414 4.41209353 8.57956041
11.84611486 7.31799617 3.71887586
9.75818169 8.44986894 8.21665883
7.82839266 10.66429757 2.44746466
6.40268427 12.55493586 1.72803882
7.85827077 1.45082761 5.00455783
9.32728415 13.02435252 5.73100395
4.01153415 2.71375526 3.03765492
2.84073403 3.45608511 0.96009191
5.88581218 1.55589406 12.04994788
7.07360216 0.88156196 0.62324113
11.29341395 6.66097810 10.34205590
3.76786832 2.88612601 12.19886084
--------------------------------------------------------------------------------------------------------
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 689741. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25698. 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 2564
Maximum index for augmentation-charges 1782 (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) : 0.3962468E+04 (-0.2898209E+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 = -6723.47513715
-Hartree energ DENC = -20335.12490639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.33845947
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.02045680
eigenvalues EBANDS = -2501.83014235
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3962.46837073 eV
energy without entropy = 3962.44791393 energy(sigma->0) = 3962.46155179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1132
total energy-change (2. order) :-0.5014188E+04 (-0.4832855E+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 = -6723.47513715
-Hartree energ DENC = -20335.12490639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.33845947
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.02152373
eigenvalues EBANDS = -7516.01936977
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1051.71978976 eV
energy without entropy = -1051.74131349 energy(sigma->0) = -1051.72696434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.4746454E+03 (-0.4695493E+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 = -6723.47513715
-Hartree energ DENC = -20335.12490639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.33845947
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06081791
eigenvalues EBANDS = -7990.70407890
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1526.36520470 eV
energy without entropy = -1526.42602261 energy(sigma->0) = -1526.38547734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1100
total energy-change (2. order) :-0.1231550E+02 (-0.1225965E+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 = -6723.47513715
-Hartree energ DENC = -20335.12490639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.33845947
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06350411
eigenvalues EBANDS = -8003.02226569
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1538.68070529 eV
energy without entropy = -1538.74420940 energy(sigma->0) = -1538.70187333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) :-0.3681160E+00 (-0.3676870E+00)
number of electron 692.0000040 magnetization
augmentation part 33.0511451 magnetization
Broyden mixing:
rms(total) = 0.62707E+01 rms(broyden)= 0.62637E+01
rms(prec ) = 0.72541E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6723.47513715
-Hartree energ DENC = -20335.12490639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.33845947
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06355236
eigenvalues EBANDS = -8003.39042996
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1539.04882132 eV
energy without entropy = -1539.11237368 energy(sigma->0) = -1539.07000544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) : 0.9072048E+02 (-0.1746363E+02)
number of electron 692.0000045 magnetization
augmentation part 29.8510309 magnetization
Broyden mixing:
rms(total) = 0.34142E+01 rms(broyden)= 0.34126E+01
rms(prec ) = 0.37882E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3845
1.3845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6723.47513715
-Hartree energ DENC = -21284.04620353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2515.44132650
PAW double counting = 36240.63647415 -36375.03945151
entropy T*S EENTRO = 0.05691468
eigenvalues EBANDS = -7006.41479954
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.32834475 eV
energy without entropy = -1448.38525943 energy(sigma->0) = -1448.34731631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.1799261E+02 (-0.4867067E+01)
number of electron 692.0000041 magnetization
augmentation part 29.9682586 magnetization
Broyden mixing:
rms(total) = 0.15946E+01 rms(broyden)= 0.15942E+01
rms(prec ) = 0.17136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5412
0.9736 2.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6723.47513715
-Hartree energ DENC = -21817.43425620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2545.79081048
PAW double counting = 50561.23867520 -50699.15005771
entropy T*S EENTRO = 0.05402733
eigenvalues EBANDS = -6481.87233153
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1430.33573793 eV
energy without entropy = -1430.38976526 energy(sigma->0) = -1430.35374704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.1796329E+01 (-0.1062065E+01)
number of electron 692.0000039 magnetization
augmentation part 29.6153398 magnetization
Broyden mixing:
rms(total) = 0.58251E+00 rms(broyden)= 0.58221E+00
rms(prec ) = 0.62870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5592
2.3700 0.9599 1.3478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6723.47513715
-Hartree energ DENC = -22094.96994355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2563.70624282
PAW double counting = 61502.64051691 -61642.81886140
entropy T*S EENTRO = 0.05178127
eigenvalues EBANDS = -6218.18653934
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.53940880 eV
energy without entropy = -1428.59119007 energy(sigma->0) = -1428.55666922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.5041345E-01 (-0.1314776E+00)
number of electron 692.0000039 magnetization
augmentation part 29.4050745 magnetization
Broyden mixing:
rms(total) = 0.19764E+00 rms(broyden)= 0.19735E+00
rms(prec ) = 0.23293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4797
2.3645 0.9300 0.9300 1.6942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6723.47513715
-Hartree energ DENC = -22138.65666307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.13769150
PAW double counting = 65278.90855514 -65418.48127733
entropy T*S EENTRO = 0.05629566
eigenvalues EBANDS = -6178.49099173
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.48899534 eV
energy without entropy = -1428.54529100 energy(sigma->0) = -1428.50776056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 980
total energy-change (2. order) : 0.3088080E-02 (-0.3435008E-01)
number of electron 692.0000039 magnetization
augmentation part 29.5014473 magnetization
Broyden mixing:
rms(total) = 0.69487E-01 rms(broyden)= 0.69353E-01
rms(prec ) = 0.96900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3902
2.3103 1.7488 0.9378 0.9769 0.9769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6723.47513715
-Hartree energ DENC = -22134.31006423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.71641647
PAW double counting = 65812.04473582 -65950.99559931
entropy T*S EENTRO = 0.05240059
eigenvalues EBANDS = -6183.03119109
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.48590726 eV
energy without entropy = -1428.53830785 energy(sigma->0) = -1428.50337413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.6788101E-02 (-0.7967531E-02)
number of electron 692.0000039 magnetization
augmentation part 29.5230987 magnetization
Broyden mixing:
rms(total) = 0.39737E-01 rms(broyden)= 0.39658E-01
rms(prec ) = 0.62760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
2.2653 1.8374 1.2047 0.9059 0.9059 0.8264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6723.47513715
-Hartree energ DENC = -22138.13956333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.78190771
PAW double counting = 65810.45746477 -65949.33380910
entropy T*S EENTRO = 0.05413303
eigenvalues EBANDS = -6179.35022293
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.49269536 eV
energy without entropy = -1428.54682839 energy(sigma->0) = -1428.51073971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) :-0.9229153E-03 (-0.1092772E-02)
number of electron 692.0000039 magnetization
augmentation part 29.5123308 magnetization
Broyden mixing:
rms(total) = 0.23037E-01 rms(broyden)= 0.23013E-01
rms(prec ) = 0.40197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3812
2.2915 2.2915 1.2514 1.2514 0.9583 0.9583 0.6657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6723.47513715
-Hartree energ DENC = -22144.12821236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.02708327
PAW double counting = 65791.20389898 -65930.06731680
entropy T*S EENTRO = 0.05246925
eigenvalues EBANDS = -6173.61893511
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.49361828 eV
energy without entropy = -1428.54608753 energy(sigma->0) = -1428.51110803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 956
total energy-change (2. order) : 0.9508070E-03 (-0.6178799E-03)
number of electron 692.0000039 magnetization
augmentation part 29.5091295 magnetization
Broyden mixing:
rms(total) = 0.11099E-01 rms(broyden)= 0.11086E-01
rms(prec ) = 0.20604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4210
2.5347 2.5347 1.5369 0.9759 0.9759 1.0815 1.0815 0.6472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6723.47513715
-Hartree energ DENC = -22151.21304484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.28233050
PAW double counting = 65781.52396846 -65920.33709386
entropy T*S EENTRO = 0.05254925
eigenvalues EBANDS = -6166.83877147
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.49266747 eV
energy without entropy = -1428.54521672 energy(sigma->0) = -1428.51018389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) : 0.1648430E-02 (-0.3276389E-03)
number of electron 692.0000039 magnetization
augmentation part 29.5080725 magnetization
Broyden mixing:
rms(total) = 0.68064E-02 rms(broyden)= 0.67971E-02
rms(prec ) = 0.10741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4516
2.9486 2.5494 1.6223 1.1760 1.1760 0.9885 0.9885 0.9676 0.6472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6723.47513715
-Hartree energ DENC = -22155.34053035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.42685764
PAW double counting = 65752.93808702 -65891.74695723
entropy T*S EENTRO = 0.05208575
eigenvalues EBANDS = -6162.85795637
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.49101904 eV
energy without entropy = -1428.54310479 energy(sigma->0) = -1428.50838096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.5153663E-03 (-0.1413762E-03)
number of electron 692.0000039 magnetization
augmentation part 29.5084640 magnetization
Broyden mixing:
rms(total) = 0.41905E-02 rms(broyden)= 0.41832E-02
rms(prec ) = 0.63601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4646
3.4105 2.4234 1.7775 1.3574 1.0228 1.0228 1.0607 0.9607 0.9607 0.6495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6723.47513715
-Hartree energ DENC = -22156.32296970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.44970053
PAW double counting = 65729.18172384 -65867.99269259
entropy T*S EENTRO = 0.05176765
eigenvalues EBANDS = -6161.89542791
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.49050368 eV
energy without entropy = -1428.54227133 energy(sigma->0) = -1428.50775956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.1737954E-03 (-0.2123058E-04)
number of electron 692.0000039 magnetization
augmentation part 29.5075443 magnetization
Broyden mixing:
rms(total) = 0.24668E-02 rms(broyden)= 0.24645E-02
rms(prec ) = 0.40039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4957
3.7440 2.3467 2.1401 1.4531 1.0845 1.0845 1.0215 1.0215 0.9533 0.9533
0.6505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6723.47513715
-Hartree energ DENC = -22156.88861829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.46720920
PAW double counting = 65728.57357363 -65867.38591952
entropy T*S EENTRO = 0.05164867
eigenvalues EBANDS = -6161.34561807
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.49032988 eV
energy without entropy = -1428.54197855 energy(sigma->0) = -1428.50754610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) : 0.7557897E-04 (-0.3575447E-05)
number of electron 692.0000039 magnetization
augmentation part 29.5074334 magnetization
Broyden mixing:
rms(total) = 0.12150E-02 rms(broyden)= 0.12134E-02
rms(prec ) = 0.23265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5512
4.1010 2.4935 2.4935 1.5091 1.5091 0.9786 0.9786 0.9467 0.9467 1.0035
1.0035 0.6512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6723.47513715
-Hartree energ DENC = -22156.92710941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.45998955
PAW double counting = 65727.02166288 -65865.83487587
entropy T*S EENTRO = 0.05137731
eigenvalues EBANDS = -6161.29869326
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.49025430 eV
energy without entropy = -1428.54163161 energy(sigma->0) = -1428.50738007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 964
total energy-change (2. order) : 0.2995096E-04 (-0.2542688E-05)
number of electron 692.0000039 magnetization
augmentation part 29.5074985 magnetization
Broyden mixing:
rms(total) = 0.71263E-03 rms(broyden)= 0.71135E-03
rms(prec ) = 0.14115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5908
4.5548 2.7953 2.4459 1.7245 1.4676 1.1123 1.1123 0.9725 0.9725 0.6516
0.9614 0.9614 0.9478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6723.47513715
-Hartree energ DENC = -22156.85451809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.44998771
PAW double counting = 65727.73586514 -65866.54879472
entropy T*S EENTRO = 0.05114187
eigenvalues EBANDS = -6161.36130075
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.49022435 eV
energy without entropy = -1428.54136622 energy(sigma->0) = -1428.50727164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.1073827E-04 (-0.3339995E-05)
number of electron 692.0000039 magnetization
augmentation part 29.5077753 magnetization
Broyden mixing:
rms(total) = 0.56545E-03 rms(broyden)= 0.56415E-03
rms(prec ) = 0.10043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5662
4.6537 2.9280 2.4684 1.7869 1.4088 1.1182 1.1182 0.6515 0.9893 0.9893
0.9834 0.9834 0.9240 0.9240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6723.47513715
-Hartree energ DENC = -22156.74615102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.44216299
PAW double counting = 65728.57941075 -65867.39178970
entropy T*S EENTRO = 0.05090817
eigenvalues EBANDS = -6161.46214931
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.49021361 eV
energy without entropy = -1428.54112179 energy(sigma->0) = -1428.50718300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) : 0.4410489E-05 (-0.1219041E-05)
number of electron 692.0000039 magnetization
augmentation part 29.5077753 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6723.47513715
-Hartree energ DENC = -22156.75436490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.44271736
PAW double counting = 65730.14425006 -65868.95686827
entropy T*S EENTRO = 0.05077771
eigenvalues EBANDS = -6161.45411566
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.49020920 eV
energy without entropy = -1428.54098691 energy(sigma->0) = -1428.50713511
--------------------------------------------------------------------------------------------------------
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 -55.2121 3 -55.2328 4 -57.1530 5 -55.0730
6 -55.2781 7 -55.2948 8 -55.1787 9 -57.2161 10 -57.2342
11 -55.3294 12 -54.4146 13 -54.2978 14 -55.8460 15 -54.3489
16 -54.4667 17 -55.6607 18 -54.2439 19 -54.3454 20 -55.3933
21 -54.3983 22 -54.2366 23 -57.4093 24 -55.5150 25 -55.5103
26 -57.4498 27 -55.4133 28 -55.5198 29 -55.4843 30 -55.3335
31 -57.3793 32 -57.4315 33 -55.3122 34 -54.1136 35 -54.0652
36 -55.4163 37 -53.8721 38 -54.1346 39 -55.5578 40 -54.1252
41 -54.2925 42 -55.2407 43 -54.2539 44 -54.1125 45 -57.2988
46 -55.3299 47 -55.4117 48 -57.2944 49 -55.2778 50 -55.4791
51 -55.2518 52 -55.1991 53 -56.9373 54 -57.4810 55 -55.3705
56 -54.2024 57 -54.2914 58 -55.7003 59 -54.1757 60 -54.2690
61 -55.9705 62 -54.3707 63 -54.5448 64 -55.3861 65 -54.6521
66 -54.4957 67 -57.2071 68 -55.3801 69 -55.3830 70 -57.2714
71 -55.2232 72 -55.3250 73 -55.3710 74 -55.3034 75 -57.3070
76 -57.1549 77 -55.2766 78 -54.1429 79 -54.1979 80 -55.7255
81 -54.1097 82 -54.1595 83 -56.4424 84 -55.0105 85 -55.0083
86 -56.0216 87 -55.1669 88 -54.6066 89 -57.8495 90 -55.5800
91 -55.5837 92 -57.7000 93 -55.3927 94 -55.4183 95 -55.4028
96 -55.3814 97 -57.3311 98 -57.2723 99 -55.4295 100 -54.5277
101 -54.4176 102 -55.8530 103 -54.2980 104 -54.5055 105 -55.4515
106 -53.7779 107 -53.8376 108 -53.6412 109 -53.9695 110 -54.0352
111 -70.2534 112 -70.5875 113 -70.8939 114 -70.8470 115 -70.6759
116 -70.5541 117 -70.5823 118 -70.6726 119 -71.1745 120 -70.7867
121 -77.2329 122 -75.8119 123 -75.8020 124 -75.9229 125 -75.9646
126 -76.8335 127 -76.0845 128 -76.1701 129 -76.1193 130 -76.1400
131 -77.3075 132 -76.0732 133 -75.9256 134 -75.5182 135 -75.7456
136 -77.1858 137 -75.8346 138 -76.0058 139 -75.9948 140 -75.8590
141 -77.1343 142 -76.6707 143 -76.4351 144 -76.0555 145 -75.9653
146 -37.9272 147 -38.0837 148 -37.5877 149 -37.5919 150 -37.7215
151 -37.7242 152 -37.4774 153 -37.4923 154 -37.7472 155 -37.6323
156 -38.4005 157 -38.2107 158 -37.2652 159 -37.3946 160 -36.9405
161 -37.2662 162 -37.3201 163 -37.4045 164 -37.5669 165 -37.4239
166 -38.2602 167 -38.0898 168 -37.2364 169 -37.7120 170 -37.3995
171 -37.4321 172 -37.6147 173 -37.7214 174 -38.0242 175 -37.8699
176 -38.1467 177 -38.2340 178 -37.2352 179 -37.6568 180 -37.3429
181 -37.1795 182 -37.8565 183 -38.0871 184 -38.1654 185 -37.7201
186 -38.3199 187 -38.3554 188 -37.6877 189 -37.7330 190 -37.5932
191 -37.8045 192 -36.8839 193 -37.0497 194 -37.3337 195 -37.5837
196 -39.8276 197 -36.8170
E-fermi : -0.3797 XC(G=0): -7.3706 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9788 2.00000
2 -22.6789 2.00000
3 -22.6394 2.00000
4 -22.6308 2.00000
5 -22.6144 2.00000
6 -22.5820 2.00000
7 -22.5756 2.00000
8 -22.5253 2.00000
9 -22.4599 2.00000
10 -22.3976 2.00000
11 -22.3584 2.00000
12 -22.3547 2.00000
13 -22.2995 2.00000
14 -22.2358 2.00000
15 -22.1927 2.00000
16 -22.1083 2.00000
17 -22.0894 2.00000
18 -21.9695 2.00000
19 -21.8798 2.00000
20 -21.8589 2.00000
21 -21.8272 2.00000
22 -21.8108 2.00000
23 -21.7606 2.00000
24 -21.7109 2.00000
25 -21.4781 2.00000
26 -20.2812 2.00000
27 -19.9372 2.00000
28 -19.8782 2.00000
29 -19.8621 2.00000
30 -19.7426 2.00000
31 -19.7041 2.00000
32 -19.6904 2.00000
33 -19.6748 2.00000
34 -19.6254 2.00000
35 -19.3523 2.00000
36 -18.1645 2.00000
37 -18.0855 2.00000
38 -17.9414 2.00000
39 -17.9065 2.00000
40 -17.7129 2.00000
41 -17.2714 2.00000
42 -17.1220 2.00000
43 -17.0919 2.00000
44 -16.9655 2.00000
45 -16.8745 2.00000
46 -16.8153 2.00000
47 -16.7407 2.00000
48 -16.6687 2.00000
49 -16.5669 2.00000
50 -16.4102 2.00000
51 -16.0134 2.00000
52 -15.9325 2.00000
53 -15.8355 2.00000
54 -15.7291 2.00000
55 -15.5872 2.00000
56 -15.3445 2.00000
57 -15.2734 2.00000
58 -15.2195 2.00000
59 -15.0613 2.00000
60 -14.9810 2.00000
61 -14.9617 2.00000
62 -14.7657 2.00000
63 -14.7367 2.00000
64 -14.7003 2.00000
65 -14.3977 2.00000
66 -14.3354 2.00000
67 -14.2875 2.00000
68 -14.1918 2.00000
69 -14.1785 2.00000
70 -14.1504 2.00000
71 -14.0572 2.00000
72 -14.0182 2.00000
73 -13.9659 2.00000
74 -13.9601 2.00000
75 -13.8947 2.00000
76 -13.8300 2.00000
77 -13.6934 2.00000
78 -13.6365 2.00000
79 -13.4757 2.00000
80 -13.3649 2.00000
81 -13.0252 2.00000
82 -12.8951 2.00000
83 -12.8802 2.00000
84 -12.7418 2.00000
85 -12.6349 2.00000
86 -12.5586 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 -3815.78803 78.28946 -2986.24263 -216.31772 2245.46948 1109.40872
Hartree 5994.85456 9650.51071 6511.34291 -333.12941 1146.14793 203.91872
E(xc) -2772.63521 -2774.51656 -2772.27897 1.06382 5.77530 4.86512
Local -10814.32270-18455.81544-12217.56257 574.12089 -3321.21503 -1234.54978
n-local -1259.99153 -1258.75411 -1258.03382 -7.15655 0.13507 -5.03111
augment 137.03195 139.32014 140.79821 -0.39463 2.28692 0.25774
Kinetic 11610.22918 11704.64742 11664.38300 -25.07696 -81.37318 -75.63046
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3226908 -16.0193068 -17.2947967 -6.8905575 -2.7734997 3.2389458
in kB -13.3204906 -10.4998412 -11.3358600 -4.5164101 -1.8178880 2.1229643
external PRESSURE = -11.7187306 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 0.033676850 0.000000000 0.074235440 -0.000185589 0.000000000
0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.562E+02 0.199E+01 0.159E+02 0.606E+02 -.337E+01 -.196E+02 -.434E+01 0.137E+01 0.372E+01 0.114E-02 -.898E-03 -.433E-03
-.711E+02 -.923E+01 -.118E+02 0.768E+02 0.943E+01 0.135E+02 -.560E+01 -.205E+00 -.167E+01 0.117E-02 -.122E-02 0.512E-03
0.454E+02 -.282E+02 -.235E+02 -.497E+02 0.298E+02 0.271E+02 0.433E+01 -.154E+01 -.359E+01 -.855E-04 -.229E-03 0.278E-03
0.751E+02 -.191E+01 0.946E+01 -.807E+02 0.152E+01 -.111E+02 0.559E+01 0.399E+00 0.167E+01 -.189E-03 -.212E-03 0.436E-04
-.518E+02 -.366E+02 0.302E+02 0.563E+02 0.401E+02 -.304E+02 -.466E+01 -.360E+01 0.257E+00 0.937E-03 -.319E-03 0.236E-03
0.480E+02 0.327E+02 -.615E+01 -.525E+02 -.362E+02 0.638E+01 0.464E+01 0.360E+01 -.224E+00 -.722E-04 -.218E-03 0.150E-03
0.655E+02 0.177E+02 0.125E+02 -.696E+02 -.199E+02 -.162E+02 0.416E+01 0.217E+01 0.374E+01 -.231E-03 0.157E-03 -.522E-03
0.655E+02 0.124E+02 -.873E+01 -.710E+02 -.127E+02 0.103E+02 0.557E+01 0.250E+00 -.156E+01 -.117E-03 0.183E-03 -.200E-03
-.622E+02 -.323E+02 -.493E+02 0.662E+02 0.340E+02 0.531E+02 -.402E+01 -.168E+01 -.382E+01 0.383E-03 0.607E-03 -.107E-03
-.710E+02 -.851E+01 -.315E+02 0.768E+02 0.828E+01 0.302E+02 -.577E+01 0.216E+00 0.134E+01 0.413E-03 0.172E-03 -.617E-03
0.116E+02 -.736E+01 0.423E+02 -.108E+02 0.767E+01 -.482E+02 -.761E+00 -.310E+00 0.588E+01 -.194E-04 0.394E-03 -.245E-03
0.484E+02 -.339E+02 0.472E+02 -.523E+02 0.367E+02 -.506E+02 0.385E+01 -.284E+01 0.334E+01 -.687E-03 0.791E-03 0.185E-03
-.175E+01 0.146E+02 -.595E+02 0.128E+01 -.144E+02 0.652E+02 0.464E+00 -.230E+00 -.569E+01 -.576E-03 0.192E-03 0.301E-03
-.374E+02 0.288E+02 -.384E+02 0.415E+02 -.315E+02 0.417E+02 -.399E+01 0.267E+01 -.322E+01 -.124E-04 0.792E-04 0.268E-03
-.402E+02 -.251E+02 -.958E+01 0.448E+02 0.286E+02 0.967E+01 -.469E+01 -.358E+01 -.925E-01 -.126E-02 0.360E-03 -.305E-03
0.555E+02 0.319E+02 0.183E+02 -.602E+02 -.352E+02 -.184E+02 0.482E+01 0.337E+01 0.105E+00 0.172E-03 0.814E-03 -.396E-03
0.415E+02 0.309E+02 0.385E+02 -.446E+02 -.353E+02 -.409E+02 0.321E+01 0.442E+01 0.242E+01 0.102E-02 -.250E-05 -.155E-03
0.478E+02 0.298E+02 0.112E+02 -.537E+02 -.298E+02 -.121E+02 0.589E+01 0.614E-01 0.834E+00 0.118E-02 -.399E-03 -.186E-03
-.457E+02 -.330E+02 -.476E+02 0.484E+02 0.372E+02 0.503E+02 -.281E+01 -.424E+01 -.277E+01 -.267E-03 -.824E-03 -.104E-02
-.680E+02 -.704E+01 -.523E+02 0.738E+02 0.636E+01 0.539E+02 -.577E+01 0.645E+00 -.155E+01 -.645E-03 -.359E-03 -.754E-03
0.649E+01 -.257E+02 -.576E+02 -.820E+01 0.274E+02 0.628E+02 0.172E+01 -.165E+01 -.518E+01 0.243E-03 0.521E-03 -.159E-03
0.733E+02 0.118E+02 0.834E-01 -.790E+02 -.126E+02 0.102E+01 0.571E+01 0.817E+00 -.112E+01 0.268E-03 0.205E-03 0.222E-03
-.340E+02 -.271E+02 0.652E+02 0.355E+02 0.296E+02 -.703E+02 -.154E+01 -.248E+01 0.513E+01 0.649E-03 0.559E-03 -.295E-04
-.411E+02 -.187E+02 0.138E+02 0.468E+02 0.199E+02 -.147E+02 -.574E+01 -.112E+01 0.979E+00 0.262E-03 0.218E-03 -.249E-03
-.409E+02 0.217E+02 0.635E+02 0.433E+02 -.231E+02 -.688E+02 -.234E+01 0.135E+01 0.526E+01 0.706E-03 0.114E-03 -.126E-03
0.242E+02 -.180E+02 -.571E+02 -.267E+02 0.194E+02 0.623E+02 0.241E+01 -.137E+01 -.523E+01 -.252E-03 0.141E-03 0.712E-04
0.230E+02 0.498E+02 0.549E+02 -.231E+02 -.548E+02 -.579E+02 0.605E-01 0.503E+01 0.300E+01 -.121E-02 -.606E-03 0.448E-03
0.382E+02 0.216E+02 0.613E+02 -.417E+02 -.222E+02 -.660E+02 0.352E+01 0.639E+00 0.463E+01 -.889E-03 -.108E-02 0.442E-03
-.137E+00 -.463E+02 -.371E+02 0.285E-01 0.514E+02 0.401E+02 0.973E-01 -.507E+01 -.296E+01 -.751E-03 -.336E-03 0.676E-03
-.277E+02 -.340E+02 -.468E+02 0.310E+02 0.344E+02 0.515E+02 -.334E+01 -.509E+00 -.477E+01 -.676E-03 -.288E-03 0.499E-03
0.382E+02 -.159E+02 -.448E+02 -.403E+02 0.173E+02 0.501E+02 0.209E+01 -.135E+01 -.535E+01 -.142E-03 0.418E-03 0.727E-03
0.443E+02 -.293E+02 -.180E+02 -.492E+02 0.324E+02 0.184E+02 0.488E+01 -.310E+01 -.432E+00 -.283E-03 0.936E-03 0.864E-04
-.144E+02 0.259E+02 0.249E+02 0.167E+02 -.275E+02 -.300E+02 -.221E+01 0.150E+01 0.508E+01 -.179E-03 -.309E-03 -.914E-03
-.400E+02 0.358E+02 0.208E+02 0.451E+02 -.388E+02 -.213E+02 -.498E+01 0.294E+01 0.474E+00 -.154E-03 -.279E-03 -.157E-03
0.561E+02 0.232E+01 0.316E+02 -.617E+02 -.415E+01 -.359E+02 0.558E+01 0.185E+01 0.429E+01 0.863E-03 0.198E-03 0.455E-03
0.936E+01 -.182E+02 0.178E+02 -.123E+02 0.200E+02 -.227E+02 0.290E+01 -.183E+01 0.487E+01 -.312E-03 0.103E-03 -.719E-03
-----------------------------------------------------------------------------------------------
0.885E+01 0.519E+01 0.604E+02 -.497E-13 -.476E-12 0.480E-12 -.889E+01 -.522E+01 -.604E+02 0.663E-02 -.115E-01 -.124E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61587 6.02322 11.86719 0.008106 -0.071302 0.044143
0.31358 6.68999 12.46503 -0.022671 -0.009415 -0.010323
0.40440 7.96464 11.88704 0.016092 0.017176 0.023902
12.79489 8.11195 10.85658 -0.005385 -0.032200 0.023285
1.32986 8.90963 12.32486 -0.103405 -0.046188 -0.082361
2.14051 8.49500 13.37294 0.022700 -0.015561 0.023677
2.06348 7.21071 0.46094 -0.027721 -0.028101 0.002486
1.15325 6.25671 0.01318 0.098718 0.056842 0.075246
2.91560 7.17971 1.67678 0.000230 0.034299 -0.005883
3.03822 9.32575 0.74384 0.012626 0.041690 -0.013421
3.68248 9.07541 3.11001 0.049162 0.051995 0.010957
4.61834 10.10246 3.25146 -0.062052 -0.074094 -0.024944
4.70450 10.81453 4.44918 -0.009007 0.010824 0.025419
3.84940 10.47757 5.49790 -0.045216 -0.052915 -0.030044
2.91840 9.43502 5.36422 0.063131 0.092682 0.031942
2.83498 8.73469 4.17481 0.004873 -0.005793 -0.027143
4.49610 12.28118 7.01650 0.055088 -0.091531 -0.036627
5.88446 12.38674 7.04731 0.005844 0.064348 0.032756
6.43546 0.04735 7.61994 0.025418 -0.133314 -0.060194
5.62797 1.05289 8.14627 -0.063265 0.057952 0.042265
4.23492 0.95425 8.07083 -0.000591 -0.056782 -0.023645
3.69124 13.30150 7.50211 -0.027547 0.134307 0.068189
7.18669 2.08009 9.84170 -0.023818 0.068747 -0.003354
7.30772 3.44962 10.41422 0.063735 -0.046549 0.041072
6.34875 4.26072 9.80580 -0.048336 0.039757 -0.039552
5.66143 3.46283 8.76533 0.029465 0.032642 0.049911
6.14652 5.59035 10.15986 0.033690 0.039483 0.040588
7.02186 6.07522 11.12543 -0.053336 0.044275 -0.047585
8.00077 5.27168 11.70885 0.062604 -0.012249 0.050632
8.16848 3.92816 11.39772 -0.031583 -0.037155 -0.042300
8.85618 6.12744 12.56284 -0.035533 -0.011868 -0.046157
7.21766 7.46825 11.61068 0.066877 -0.072113 -0.002087
9.28282 8.58644 12.55477 -0.005740 -0.019852 -0.013757
10.28747 8.52927 0.05637 0.082449 0.070631 0.003776
11.28050 9.50427 0.08511 -0.071797 -0.074138 -0.003228
11.25182 10.55903 12.64710 0.032966 0.014274 0.019955
10.21528 10.66142 11.72044 -0.079024 -0.075644 -0.011581
9.23215 9.67388 11.66817 0.073672 0.077399 -0.013039
12.61076 12.00436 0.42459 0.025990 -0.018068 -0.030909
0.47985 12.10650 0.79951 -0.020138 -0.002074 0.006966
0.79937 12.50470 2.10376 0.026319 -0.013136 -0.038308
13.24025 12.83434 2.99612 -0.039025 0.005301 0.018535
11.90592 12.80563 2.56659 0.006421 -0.005587 -0.013184
11.58584 12.37686 1.29434 -0.020625 0.023707 0.053493
12.58824 12.34957 5.29060 -0.025767 -0.072297 -0.047912
12.64324 13.06396 6.57085 0.064439 0.055662 0.006755
0.19432 0.48301 6.50555 -0.053701 -0.042651 -0.000779
0.67618 0.53736 5.08032 0.056698 0.043054 -0.053976
0.61521 1.17496 7.63952 0.004861 -0.009392 -0.023106
13.31827 1.00017 8.78926 -0.068735 -0.058885 -0.018166
12.15323 0.23260 8.76505 0.062122 0.037784 -0.011986
11.81927 12.91999 7.67609 -0.003523 0.005793 0.011556
11.45951 0.33581 10.06025 -0.057131 0.004145 0.042917
0.05102 1.49333 10.20318 -0.039054 0.005293 -0.007277
11.92811 1.50402 12.21789 0.040251 0.002070 0.009170
10.57871 1.51346 12.61601 -0.018781 -0.006072 -0.002350
10.21553 1.95641 0.41534 0.015970 0.019575 0.044300
11.18866 2.42328 1.30266 -0.034105 -0.016110 -0.023219
12.53333 2.39467 0.92721 0.007093 0.003244 0.018959
12.90446 1.92649 13.14163 -0.030576 -0.020316 -0.045109
9.79669 3.40940 3.06364 0.026172 -0.023389 0.044857
8.85056 4.05137 2.26116 -0.002058 0.002045 -0.055564
7.78513 4.72996 2.85309 -0.046195 0.024862 0.049467
7.65584 4.77159 4.23976 -0.030744 0.011368 -0.059551
8.59830 4.11318 5.03888 -0.011423 0.000099 0.054510
9.65756 3.43079 4.45947 0.035472 -0.025139 -0.043270
5.42318 5.39165 5.40599 -0.047098 -0.076502 -0.034675
5.15134 6.53185 6.35426 0.081555 0.048547 -0.008493
6.26324 7.38812 6.34454 -0.071369 -0.040192 0.006867
7.20462 6.90206 5.31521 0.050524 0.018119 -0.058567
6.41346 8.46800 7.21232 0.024875 -0.007216 -0.028097
5.34485 8.67304 8.07214 -0.059671 -0.056078 0.008463
4.18883 7.88515 8.03306 0.082221 0.046024 -0.016133
4.05975 6.78184 7.18530 -0.031280 0.004595 0.017877
3.18839 8.50745 8.94245 -0.060084 0.023773 0.048764
5.15022 9.77182 9.04771 0.053573 0.049628 0.036487
3.08985 10.79765 10.01710 0.031887 0.046582 0.053215
1.72638 10.94832 9.74563 0.017661 -0.076417 -0.024453
1.05996 12.11578 10.09717 -0.010849 0.150527 0.059110
1.76621 13.19751 10.63736 -0.046749 -0.080058 -0.021826
3.09569 13.00425 11.02451 -0.027969 0.068404 0.029052
3.75038 11.80902 10.74122 0.000290 -0.143082 -0.059782
1.50091 3.65007 10.05646 0.008837 -0.030182 -0.001213
0.09993 3.06816 10.20732 0.024198 -0.016053 -0.002584
12.57642 3.62563 9.21884 -0.000520 0.042132 -0.036910
12.97695 4.34025 8.14056 0.033088 -0.060360 0.039165
0.91583 4.53464 7.86403 -0.037441 0.002959 -0.030308
1.87034 4.19332 8.75776 0.048924 -0.015381 0.034184
11.09232 5.89943 7.92908 -0.041612 -0.002603 0.022079
10.88814 7.02449 7.01359 0.011087 -0.027241 -0.003945
11.53304 6.74039 5.80155 -0.012583 0.008203 -0.002790
12.31786 5.49841 5.98958 -0.042290 0.022031 0.049255
11.41115 7.56578 4.68681 0.046778 -0.066741 0.003489
10.65560 8.71054 4.90187 -0.007554 0.007115 0.011546
10.13355 9.04151 6.15366 0.021657 -0.023384 0.004845
10.20889 8.20573 7.25524 -0.049067 0.082230 0.000570
9.36077 10.28773 6.02885 0.001938 -0.003021 -0.029150
10.12513 9.69250 3.92303 0.000820 -0.005774 0.001470
8.64577 11.71733 4.14608 -0.016696 0.027576 -0.010500
7.85104 11.60286 3.00083 0.058700 -0.067242 0.041701
7.05855 12.67125 2.59012 -0.048805 0.074008 -0.019854
7.03086 0.38686 3.33833 0.033958 -0.015419 0.018182
7.87088 0.51506 4.45040 -0.058991 0.059724 -0.044348
8.69618 12.92797 4.84967 0.048383 -0.087005 0.018592
5.58694 1.74363 1.94374 0.055268 -0.036211 0.000627
4.39997 2.46811 2.04886 -0.071232 0.043382 0.007269
3.75972 2.87775 0.88329 -0.002172 0.001168 -0.006883
4.28500 2.56077 13.09827 -0.067244 0.038596 0.015050
5.46779 1.83180 13.01780 0.067071 -0.044438 -0.019046
6.13846 1.42995 0.70035 0.004281 -0.005502 0.003684
12.07869 6.91494 10.95118 0.010163 0.049287 -0.022807
3.41925 8.49937 1.83583 -0.021103 -0.041350 -0.014405
6.19179 2.16452 8.83307 -0.018144 -0.029821 -0.003653
8.42102 7.46353 12.36164 0.015788 0.027667 -0.023254
13.42142 13.04897 4.39477 -0.009825 -0.009687 0.008541
12.28536 1.08406 10.90323 -0.029036 0.000403 -0.022657
6.73407 5.64848 4.89652 -0.035232 0.036050 -0.013258
3.79216 9.67633 9.48126 0.019855 -0.044278 0.003292
12.05945 5.06695 7.33594 0.013870 -0.039019 -0.044016
9.33715 10.60097 4.66618 -0.009127 0.022057 0.024208
3.81160 11.10506 6.71818 0.055552 0.065757 0.028708
12.18779 4.90043 12.11307 0.072249 0.134396 -0.008954
12.55335 9.01814 10.07299 -0.026380 0.021013 -0.047865
3.11473 6.24815 2.44023 0.018009 -0.019569 0.048097
3.34926 10.49968 0.60504 -0.046282 -0.111532 -0.012096
12.28392 11.50603 12.64035 -0.055396 -0.077008 -0.000356
7.76763 1.06684 10.18173 0.089611 -0.157791 0.065976
4.80626 3.83712 7.97630 -0.076656 0.063066 -0.058176
9.77429 5.76825 13.28003 0.079178 -0.061312 0.067261
6.50606 8.43571 11.40160 -0.129652 0.182133 -0.048318
10.94280 2.79699 2.61571 0.057757 -0.038551 -0.031556
11.97579 11.31481 5.04962 0.106669 0.172124 0.023015
1.50607 1.27647 4.57719 -0.143542 -0.139050 0.073923
10.38332 13.33957 10.31123 0.145437 0.064842 -0.021323
2.26301 3.72548 11.02691 -0.019671 -0.009131 -0.008310
1.23601 1.01511 10.84063 -0.044239 0.026078 -0.007292
4.72167 4.44078 5.11843 0.142109 0.169854 0.037729
8.20060 7.46323 4.87355 -0.136958 -0.104781 0.053008
2.04814 8.10460 9.15334 0.134065 0.066721 -0.004136
5.96578 10.61269 9.38857 -0.162873 -0.150919 -0.065081
6.20466 1.45633 3.14706 -0.038465 0.072095 -0.014840
10.53776 5.69180 9.00765 0.004669 0.021964 -0.013936
13.06877 4.93839 5.21324 0.089634 -0.091852 -0.075754
8.80634 10.90421 6.93374 -0.057501 0.073059 0.066093
10.26638 9.71152 2.71522 0.014567 -0.005140 -0.016715
1.37453 9.91757 11.91772 -0.015290 -0.013991 -0.010167
1.05528 5.26989 0.46652 0.016899 0.008131 0.014348
5.25479 10.37528 2.41144 -0.024428 -0.021859 0.009860
5.41380 11.63827 4.54437 -0.059159 -0.073979 -0.003342
2.23981 9.21572 6.18982 0.019454 0.020229 -0.005257
2.09297 7.94148 4.05897 0.057588 0.067793 0.006009
6.52586 11.58254 6.70105 0.056777 -0.051569 -0.022755
7.51944 0.10693 7.70620 -0.008578 -0.027731 -0.007080
3.61297 1.73499 8.49653 -0.054781 0.056030 0.031768
2.61354 13.15567 7.49495 0.017712 0.031903 0.016371
5.38504 6.20659 9.68914 -0.041204 0.053627 -0.025404
8.94611 3.32201 11.85771 0.045285 -0.047916 0.027996
10.30821 7.71955 0.77762 0.017030 0.008334 0.007932
12.05618 9.46133 0.84810 -0.006278 -0.014929 0.007880
10.17285 11.51083 11.04184 -0.012553 -0.004939 -0.018003
8.42885 9.76177 10.93820 -0.001038 0.013297 -0.023488
1.27630 11.84978 0.10271 0.027917 -0.008298 -0.018373
1.84158 12.54074 2.42270 0.002158 -0.003760 -0.010231
11.10909 13.09524 3.24960 -0.023263 0.009104 0.018606
10.54609 12.30409 0.97741 0.013163 0.004366 0.011658
1.48035 1.83961 7.60855 -0.065037 -0.051899 -0.002879
10.95468 12.24979 7.70730 0.077486 0.060857 0.002190
9.81120 1.13969 11.93892 0.028672 0.008136 0.023135
9.16803 1.91469 0.71200 -0.000749 0.000839 0.005753
13.29276 2.71536 1.64339 -0.021667 -0.009969 -0.016027
0.49112 1.85827 12.88591 0.015429 -0.007278 -0.013488
8.98158 4.09003 1.18318 0.002680 -0.001204 -0.000380
7.06934 5.26336 2.22872 -0.046150 0.033298 -0.020283
8.50889 4.16086 6.12659 -0.007070 0.003583 0.000103
10.40511 2.92802 5.07192 0.050319 -0.029529 0.018106
7.28897 9.12115 7.22053 -0.068929 -0.053948 -0.005072
3.16348 6.16147 7.16738 0.062450 0.055450 0.007893
1.14959 10.14586 9.28799 0.047618 0.048092 0.031453
13.46155 12.16913 9.93700 -0.011477 0.030971 0.008456
3.59245 0.33698 11.54012 -0.039285 -0.036435 -0.031852
4.78990 11.69340 11.03311 0.018921 -0.036217 -0.005671
13.23767 3.39981 11.21657 0.001184 0.011477 0.011728
11.51899 3.45572 9.42175 0.029158 0.010097 -0.016834
1.19145 5.01344 6.92319 -0.024165 -0.013304 0.015395
2.92358 4.41209 8.57956 -0.036105 -0.016428 0.012718
11.84611 7.31800 3.71888 0.008974 -0.018277 -0.020682
9.75818 8.44987 8.21666 -0.014301 0.016383 0.019690
7.82839 10.66430 2.44746 0.006350 -0.004457 0.015481
6.40268 12.55494 1.72804 0.006868 0.017739 0.016008
7.85827 1.45083 5.00456 -0.012237 0.024256 -0.009726
9.32728 13.02435 5.73100 0.003639 -0.021635 -0.005289
4.01153 2.71376 3.03765 -0.012062 0.013309 0.014171
2.84073 3.45609 0.96009 -0.072117 0.054632 0.007094
5.88581 1.55589 12.04995 0.014730 -0.009232 -0.007451
7.07360 0.88156 0.62324 0.071001 -0.041721 -0.004179
11.29341 6.66098 10.34206 0.022538 0.018165 0.006757
3.76787 2.88613 12.19886 -0.031113 0.009965 -0.017520
-----------------------------------------------------------------------------------
total drift: -0.034599 -0.045999 0.040159
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4902092016 eV
energy without entropy= -1428.5409869121 energy(sigma->0) = -1428.50713511
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 908
total energy-change (2. order) : 0.1111686E+00 (-0.1158592E+01)
number of electron 692.0000040 magnetization
augmentation part 29.5232463 magnetization
free energy = -0.142837904499E+04 energy without entropy= -0.142842621457E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) :-0.3039072E-01 (-0.4249963E-01)
number of electron 692.0000040 magnetization
augmentation part 29.5247496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9805
0.9805
free energy = -0.142840943571E+04 energy without entropy= -0.142845624231E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.5283270E-02 (-0.1705129E-02)
number of electron 692.0000040 magnetization
augmentation part 29.5241692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3685
1.1423 1.5947
free energy = -0.142840415244E+04 energy without entropy= -0.142845130933E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.1276105E-02 (-0.7212565E-03)
number of electron 692.0000040 magnetization
augmentation part 29.5245633 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3361
2.1107 0.9489 0.9489
free energy = -0.142840287633E+04 energy without entropy= -0.142844925408E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.3400177E-04 (-0.1357361E-03)
number of electron 692.0000040 magnetization
augmentation part 29.5241743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3336
2.3823 1.1085 1.1085 0.7351
free energy = -0.142840284233E+04 energy without entropy= -0.142844952408E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.1204879E-04 (-0.3116289E-04)
number of electron 692.0000040 magnetization
augmentation part 29.5234724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
2.2850 1.2455 1.2455 0.7571 0.7571
free energy = -0.142840283028E+04 energy without entropy= -0.142844915164E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.2235568E-04 (-0.6539015E-05)
number of electron 692.0000040 magnetization
augmentation part 29.5236964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3021
2.4674 1.4335 1.4335 0.9086 0.9086 0.6609
free energy = -0.142840280793E+04 energy without entropy= -0.142844905087E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 756
total energy-change (2. order) : 0.1050693E-04 (-0.2190551E-05)
number of electron 692.0000040 magnetization
augmentation part 29.5237572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2923
2.4592 1.5523 1.5523 0.9370 0.9370 0.9330 0.6749
free energy = -0.142840279742E+04 energy without entropy= -0.142844885092E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) : 0.5111026E-05 (-0.9395179E-06)
number of electron 692.0000040 magnetization
augmentation part 29.5237572 magnetization
free energy = -0.142840279231E+04 energy without entropy= -0.142844870800E+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 -57.1441 2 -55.2116 3 -55.2321 4 -57.1376 5 -55.0759
6 -55.2800 7 -55.2945 8 -55.1774 9 -57.2165 10 -57.2584
11 -55.3688 12 -54.4458 13 -54.3326 14 -55.8750 15 -54.3871
16 -54.4978 17 -55.6792 18 -54.2424 19 -54.3511 20 -55.4049
21 -54.4011 22 -54.2349 23 -57.4179 24 -55.5512 25 -55.5452
26 -57.4652 27 -55.4372 28 -55.5563 29 -55.5215 30 -55.3588
31 -57.3996 32 -57.4357 33 -55.3158 34 -54.1120 35 -54.0550
36 -55.4263 37 -53.8654 38 -54.1309 39 -55.5604 40 -54.1253
41 -54.2873 42 -55.2229 43 -54.2414 44 -54.1083 45 -57.2872
46 -55.2917 47 -55.3709 48 -57.2867 49 -55.2486 50 -55.4432
51 -55.2123 52 -55.1678 53 -56.9265 54 -57.4510 55 -55.3445
56 -54.1848 57 -54.2700 58 -55.6729 59 -54.1536 60 -54.2469
61 -55.9505 62 -54.3609 63 -54.5304 64 -55.3669 65 -54.6427
66 -54.4883 67 -57.1951 68 -55.3420 69 -55.3458 70 -57.2564
71 -55.1966 72 -55.2874 73 -55.3337 74 -55.2769 75 -57.2990
76 -57.1533 77 -55.2877 78 -54.1591 79 -54.2113 80 -55.7244
81 -54.1260 82 -54.1728 83 -56.4328 84 -55.0027 85 -55.0059
86 -56.0211 87 -55.1639 88 -54.6021 89 -57.8634 90 -55.5918
91 -55.5995 92 -57.6841 93 -55.4072 94 -55.4353 95 -55.4150
96 -55.3957 97 -57.3308 98 -57.2884 99 -55.4382 100 -54.5377
101 -54.4245 102 -55.8384 103 -54.3032 104 -54.5123 105 -55.4256
106 -53.7537 107 -53.8145 108 -53.6178 109 -53.9509 110 -54.0128
111 -70.2402 112 -70.5972 113 -70.9452 114 -70.9119 115 -70.6125
116 -70.5154 117 -70.5151 118 -70.6208 119 -71.1741 120 -70.8033
121 -77.2643 122 -75.8830 123 -75.7611 124 -75.9006 125 -76.0258
126 -76.8645 127 -76.0359 128 -76.1523 129 -76.1042 130 -76.0723
131 -77.2709 132 -76.1256 133 -75.9870 134 -75.5563 135 -75.7383
136 -77.1514 137 -75.8957 138 -76.0480 139 -76.0322 140 -75.9257
141 -77.0956 142 -76.7043 143 -76.3688 144 -76.0247 145 -75.9813
146 -37.9306 147 -38.0686 148 -37.6135 149 -37.6638 150 -37.7477
151 -37.7897 152 -37.4161 153 -37.5013 154 -37.6839 155 -37.6423
156 -38.3684 157 -38.1795 158 -37.2398 159 -37.3641 160 -36.9134
161 -37.2336 162 -37.3004 163 -37.4125 164 -37.5386 165 -37.4263
166 -38.2789 167 -38.1151 168 -37.2487 169 -37.6918 170 -37.4041
171 -37.3956 172 -37.6264 173 -37.6908 174 -38.0430 175 -37.8383
176 -38.1793 177 -38.2710 178 -37.3080 179 -37.6671 180 -37.4014
181 -37.1892 182 -37.8436 183 -38.1030 184 -38.1795 185 -37.7476
186 -38.3328 187 -38.3722 188 -37.7189 189 -37.7640 190 -37.6021
191 -37.8278 192 -36.8774 193 -36.9886 194 -37.3371 195 -37.5296
196 -39.8375 197 -36.7974
E-fermi : -0.3612 XC(G=0): -7.3699 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9772 2.00000
2 -22.6522 2.00000
3 -22.6434 2.00000
4 -22.6015 2.00000
5 -22.5746 2.00000
6 -22.5469 2.00000
7 -22.5410 2.00000
8 -22.4939 2.00000
9 -22.4764 2.00000
10 -22.4520 2.00000
11 -22.4262 2.00000
12 -22.4106 2.00000
13 -22.3615 2.00000
14 -22.2823 2.00000
15 -22.2491 2.00000
16 -22.0861 2.00000
17 -22.0232 2.00000
18 -22.0160 2.00000
19 -21.9571 2.00000
20 -21.9228 2.00000
21 -21.9186 2.00000
22 -21.8848 2.00000
23 -21.8694 2.00000
24 -21.7332 2.00000
25 -21.4845 2.00000
26 -20.2566 2.00000
27 -19.9221 2.00000
28 -19.8759 2.00000
29 -19.8559 2.00000
30 -19.7520 2.00000
31 -19.7099 2.00000
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33 -19.6854 2.00000
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100 -11.1893 2.00000
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125 -9.6864 2.00000
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128 -9.3752 2.00000
129 -9.3133 2.00000
130 -9.1923 2.00000
131 -9.1530 2.00000
132 -9.0934 2.00000
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160 -7.4017 2.00000
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162 -7.3272 2.00000
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164 -7.2025 2.00000
165 -7.1838 2.00000
166 -7.1443 2.00000
167 -7.1210 2.00000
168 -7.1090 2.00000
169 -7.0951 2.00000
170 -7.0808 2.00000
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266 -4.5462 2.00000
267 -4.4664 2.00000
268 -4.3737 2.00000
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270 -4.2956 2.00000
271 -4.2696 2.00000
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275 -4.0557 2.00000
276 -3.9801 2.00000
277 -3.9670 2.00000
278 -3.8471 2.00000
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282 -3.5314 2.00000
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287 -3.2348 2.00000
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290 -2.9612 2.00000
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315 -2.2125 2.00000
316 -2.1877 2.00000
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341 -1.1761 2.00000
342 -0.8895 2.00120
343 -0.7165 2.03070
344 -0.6153 2.07031
345 -0.5228 1.98428
346 -0.4994 1.91351
347 0.4898 -0.00000
348 0.5559 -0.00000
349 0.8386 -0.00000
350 0.9080 -0.00000
351 1.1060 -0.00000
352 1.1778 -0.00000
353 1.6133 -0.00000
354 1.6238 -0.00000
355 1.8115 -0.00000
356 1.8281 -0.00000
357 1.8670 -0.00000
358 1.8854 -0.00000
359 1.9550 -0.00000
360 2.1735 -0.00000
361 2.2374 -0.00000
362 2.7433 -0.00000
363 2.9333 -0.00000
364 3.0112 -0.00000
365 3.0637 -0.00000
366 3.0874 -0.00000
367 3.1876 -0.00000
368 3.2070 -0.00000
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371 3.3497 -0.00000
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373 3.4141 -0.00000
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377 3.6114 -0.00000
378 3.6572 -0.00000
379 3.7076 -0.00000
380 3.8138 -0.00000
381 3.8600 -0.00000
382 4.0291 -0.00000
383 4.0968 -0.00000
384 4.1994 -0.00000
385 4.4282 -0.00000
386 4.5903 -0.00000
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389 4.6831 -0.00000
390 4.7231 -0.00000
391 4.7366 -0.00000
392 4.7625 -0.00000
393 4.8272 -0.00000
394 4.8592 -0.00000
395 4.9121 -0.00000
396 4.9703 0.00000
397 5.0030 0.00000
398 5.0165 0.00000
399 5.0555 0.00000
400 5.0673 0.00000
401 5.0861 0.00000
402 5.1226 0.00000
403 5.1335 0.00000
404 5.1715 0.00000
405 5.2526 0.00000
406 5.2769 0.00000
407 5.4064 0.00000
408 5.4525 0.00000
409 5.5035 0.00000
410 5.5641 0.00000
411 5.6369 0.00000
412 5.7029 0.00000
413 5.7319 0.00000
414 5.8329 0.00000
415 5.9092 0.00000
416 5.9811 0.00000
417 6.0190 0.00000
418 6.1212 0.00000
419 6.1834 0.00000
420 6.2049 0.00000
421 6.2482 0.00000
422 6.3049 0.00000
423 6.3601 0.00000
424 6.3920 0.00000
425 6.4059 0.00000
426 6.4667 0.00000
427 6.5420 0.00000
428 6.5956 0.00000
429 6.6309 0.00000
430 6.7053 0.00000
431 6.7429 0.00000
432 6.7508 0.00000
433 6.7646 0.00000
434 6.8155 0.00000
435 6.8301 0.00000
436 6.8872 0.00000
437 6.9219 0.00000
438 6.9572 0.00000
439 6.9719 0.00000
440 7.0106 0.00000
441 7.0376 0.00000
442 7.0612 0.00000
443 7.1209 0.00000
444 7.1780 0.00000
445 7.1956 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
10.144 13.489 -0.001 -0.002 -0.004 0.006 0.006 0.012
13.489 17.935 -0.002 -0.003 -0.005 0.008 0.008 0.015
-0.001 -0.002 -4.305 0.005 -0.004 8.422 -0.008 0.005
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.005
-0.004 -0.005 -0.004 0.002 -4.289 0.005 -0.005 8.396
0.006 0.008 8.422 -0.008 0.005 -18.613 0.013 -0.005
0.006 0.008 -0.008 8.399 -0.005 0.013 -18.578 0.011
0.012 0.015 0.005 -0.005 8.396 -0.005 0.011 -18.570
total augmentation occupancy for first ion, spin component: 1
9.230 -4.420 -0.507 -0.013 -0.331 -0.115 -0.000 -0.073
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-0.507 0.319 1.902 -0.201 0.256 0.206 -0.039 0.036
-0.013 0.041 -0.201 1.399 0.201 -0.040 0.119 0.026
-0.331 0.250 0.256 0.201 1.532 0.036 0.026 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 -3808.08885 84.44319 -2985.76671 -147.05065 2256.58706 1114.40446
Hartree 5998.31388 9651.38658 6520.29871 -326.86325 1151.00966 201.38536
E(xc) -2772.90808 -2774.78016 -2772.58102 1.23925 5.78875 4.89488
Local -10823.70839-18460.88417-12228.77621 514.88588 -3335.43259 -1235.24287
n-local -1260.61107 -1259.37381 -1258.06091 -8.30683 0.10804 -4.86403
augment 137.05540 139.35042 140.85073 -0.55256 2.24079 0.25155
Kinetic 11612.03745 11705.99392 11665.88047 -27.96681 -81.92873 -77.32305
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.6105758 -13.5649559 -17.8558622 5.3850394 -1.6270201 3.5062953
in kB -11.5428371 -8.8911390 -11.7036099 3.5296196 -1.0664289 2.2981983
external PRESSURE = -10.7125287 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 0.033676850 0.000000000 0.074235440 -0.000185589 0.000000000
0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.864E+01 0.384E+01 0.605E+02 -.158E-11 0.924E-13 -.654E-12 -.870E+01 -.386E+01 -.604E+02 0.914E-02 -.179E-01 -.292E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61626 6.01978 11.86932 0.227992 0.666624 -0.157012
0.31248 6.68953 12.46453 0.192339 -0.010044 0.184625
0.40518 7.96547 11.88819 -0.224169 -0.202190 -0.098581
12.79463 8.11040 10.85770 -0.065259 0.201445 -0.183740
1.32487 8.90740 12.32089 0.283084 0.092461 0.242545
2.14161 8.49425 13.37408 -0.174518 0.030441 -0.210016
2.06215 7.20935 0.46106 0.205456 0.226285 0.114004
1.15802 6.25945 0.01681 -0.283460 -0.171412 -0.187736
2.91562 7.18137 1.67650 0.031207 -0.207785 0.166061
3.03883 9.32776 0.74319 -0.167177 -0.518808 0.004746
3.68485 9.07792 3.11054 -0.241482 -0.277592 -0.085942
4.61535 10.09889 3.25025 0.203055 0.275883 0.119318
4.70406 10.81505 4.45041 -0.141034 -0.223527 -0.147215
3.84721 10.47502 5.49646 0.214461 0.278469 0.118977
2.92144 9.43949 5.36576 -0.211412 -0.284385 -0.143734
2.83521 8.73441 4.17350 0.150747 0.234071 0.160007
4.49876 12.27677 7.01474 -0.233893 0.426316 0.182924
5.88474 12.38984 7.04889 0.100471 -0.441840 -0.212646
6.43668 0.04092 7.61704 -0.123961 0.486277 0.257878
5.62491 1.05568 8.14831 0.264478 -0.342276 -0.164734
4.23489 0.95151 8.06969 -0.107795 0.436891 0.232658
3.68991 13.30798 7.50540 0.157918 -0.520404 -0.253596
7.18554 2.08341 9.84154 0.387904 -0.760980 0.204424
7.31080 3.44737 10.41620 -0.286754 0.099255 -0.241638
6.34642 4.26264 9.80390 0.198143 -0.087469 0.156836
5.66285 3.46440 8.76774 -0.378047 0.130456 -0.346523
6.14815 5.59225 10.16182 -0.241779 0.043679 -0.211083
7.01929 6.07736 11.12313 0.310417 -0.064257 0.231495
8.00379 5.27109 11.71129 -0.208567 0.030906 -0.174210
8.16695 3.92636 11.39568 0.248713 -0.005213 0.225618
8.85446 6.12686 12.56061 0.456427 -0.138102 0.345089
7.22089 7.46477 11.61058 -0.571649 0.850450 -0.181786
9.28254 8.58549 12.55410 0.132312 0.150367 0.009671
10.29145 8.53268 0.05655 -0.334464 -0.328396 -0.034073
11.27703 9.50069 0.08495 0.319850 0.304292 0.028231
11.25341 10.55972 12.64807 -0.206227 -0.161707 -0.039402
10.21146 10.65777 11.71988 0.343820 0.316220 0.034813
9.23571 9.67761 11.66754 -0.314487 -0.318902 -0.030976
12.61201 12.00349 0.42310 -0.159964 0.024464 0.117649
0.47888 12.10640 0.79985 0.100987 -0.052308 -0.133774
0.80064 12.50406 2.10191 -0.140584 0.041163 0.129028
13.23836 12.83459 2.99702 0.162242 -0.029458 -0.070784
11.90623 12.80536 2.56595 -0.082128 0.058659 0.139276
11.58484 12.37800 1.29692 0.111846 -0.075535 -0.200324
12.58699 12.34608 5.28829 0.490236 0.828605 0.273589
12.64635 13.06665 6.57117 -0.214645 -0.187388 0.011280
0.19173 0.48095 6.50551 0.190862 0.158414 -0.005071
0.67891 0.53944 5.07771 -0.713524 -0.626831 0.440960
0.61544 1.17450 7.63841 -0.186377 -0.135054 0.028461
13.31495 0.99733 8.78839 0.238778 0.166424 -0.033287
12.15622 0.23442 8.76448 -0.251107 -0.150432 0.015410
11.81910 12.92027 7.67665 0.215994 0.149521 -0.046128
11.45675 0.33601 10.06232 0.614829 0.241653 -0.228153
0.04913 1.49359 10.20282 -0.055625 -0.028131 -0.032489
11.93005 1.50412 12.21833 -0.181523 -0.046012 -0.071827
10.57780 1.51317 12.61589 0.133884 0.054247 0.102407
10.21630 1.95736 0.41748 -0.101737 -0.071585 -0.145005
11.18702 2.42250 1.30154 0.170669 0.034086 0.060453
12.53367 2.39482 0.92813 -0.096034 -0.063334 -0.150741
12.90298 1.92551 13.13946 0.133671 0.059623 0.134449
9.79795 3.40827 3.06580 -0.013527 0.019797 -0.259714
8.85046 4.05147 2.25848 -0.020728 -0.004249 0.248018
7.78290 4.73115 2.85548 0.061518 -0.032084 -0.287393
7.65435 4.77214 4.23688 0.013720 -0.006296 0.280139
8.59775 4.11318 5.04151 0.034783 -0.026824 -0.245132
9.65927 3.42958 4.45738 -0.053916 0.023252 0.247505
5.42090 5.38795 5.40432 0.637466 0.914720 0.270305
5.15527 6.53419 6.35386 -0.349659 -0.140307 0.092512
6.25980 7.38618 6.34487 0.252056 0.158887 -0.041275
7.20706 6.90294 5.31239 -0.732992 -0.364904 0.307764
6.41466 8.46766 7.21097 -0.272438 -0.134144 0.060656
5.34197 8.67033 8.07255 0.332421 0.132239 -0.069624
4.19279 7.88737 8.03228 -0.279705 -0.149407 0.026022
4.05824 6.78206 7.18617 0.308009 0.140054 -0.060017
3.18550 8.50859 8.94480 0.674155 0.174709 -0.155069
5.15280 9.77422 9.04947 -0.668572 -0.793438 -0.323136
3.09139 10.79990 10.01967 -0.124199 -0.346254 -0.208646
1.72724 10.94463 9.74445 -0.027983 0.493473 0.211843
1.05944 12.12304 10.10002 -0.026133 -0.576928 -0.218389
1.76396 13.19364 10.63630 0.141864 0.389437 0.178614
3.09434 13.00755 11.02591 0.033354 -0.460360 -0.169256
3.75039 11.80212 10.73834 0.021186 0.501448 0.249920
1.50134 3.64861 10.05640 -0.019472 -0.023831 -0.045893
0.10110 3.06738 10.20720 -0.069799 0.027456 -0.013852
12.57639 3.62766 9.21706 0.023688 -0.121912 0.196373
12.97854 4.33734 8.14245 -0.010144 0.135020 -0.234371
0.91402 4.53478 7.86257 0.203809 -0.104990 0.215988
1.87270 4.19258 8.75941 -0.259927 0.022867 -0.147820
11.09031 5.89930 7.93015 0.101444 -0.007470 -0.160821
10.88867 7.02317 7.01340 -0.147815 0.210915 0.064080
11.53243 6.74079 5.80141 0.037815 -0.096103 0.057444
12.31582 5.49947 5.99196 0.424234 -0.376256 -0.380901
11.41341 7.56256 4.68698 -0.087557 0.163829 -0.039234
10.65524 8.71089 4.90243 0.111996 -0.155691 -0.062499
10.13460 9.04039 6.15390 -0.069891 0.149895 -0.045771
10.20653 8.20970 7.25527 0.111283 -0.242609 0.036113
9.36086 10.28759 6.02744 -0.184844 0.208780 0.297147
10.12517 9.69222 3.92310 0.001298 0.011097 -0.046007
8.64496 11.71866 4.14558 0.082273 -0.112400 0.067746
7.85387 11.59962 3.00284 -0.238746 0.280336 -0.146510
7.05620 12.67482 2.58916 0.230114 -0.278521 0.140273
7.03250 0.38612 3.33921 -0.165526 0.176389 -0.091016
7.86804 0.51795 4.44826 0.267376 -0.259061 0.176992
8.69852 12.92377 4.85057 -0.225020 0.349876 -0.102860
5.58961 1.74189 1.94377 -0.268101 0.173980 0.012112
4.39653 2.47020 2.04921 0.225411 -0.144164 -0.034129
3.75961 2.87780 0.88295 -0.205218 0.128439 0.040558
4.28176 2.56263 13.09900 0.244621 -0.153940 -0.093140
5.47103 1.82965 13.01688 -0.261745 0.158072 0.043809
6.13867 1.42969 0.70052 0.168394 -0.101686 -0.030135
12.07918 6.91732 10.95008 0.040933 -0.064034 0.068865
3.41823 8.49737 1.83513 0.065704 0.075436 0.087574
6.19091 2.16308 8.83289 0.019555 0.140629 0.105187
8.42178 7.46486 12.36051 -0.024469 -0.085001 -0.054867
13.42095 13.04850 4.39518 0.002282 -0.014542 -0.108850
12.28396 1.08408 10.90214 0.040915 0.070429 0.064568
6.73237 5.65022 4.89588 0.068600 -0.076895 -0.119623
3.79312 9.67420 9.48142 -0.068471 0.133898 0.137375
12.06012 5.06507 7.33382 -0.041557 -0.011611 0.038293
9.33670 10.60204 4.66735 0.034129 -0.038948 -0.014071
3.81428 11.10824 6.71957 -0.029041 -0.129050 -0.106607
12.19127 4.90692 12.11264 -0.193573 -0.543799 0.132296
12.55208 9.01915 10.07068 0.044303 -0.161407 0.129100
3.11560 6.24720 2.44255 -0.026660 0.171108 -0.106704
3.34702 10.49430 0.60446 0.111047 0.428388 -0.058763
12.28124 11.50232 12.64033 0.042513 0.025025 0.001977
7.77195 1.05923 10.18491 -0.335339 0.586435 -0.184522
4.80256 3.84016 7.97349 0.290248 -0.099644 0.271445
9.77811 5.76530 13.28328 -0.342501 0.120446 -0.266812
6.49980 8.44450 11.39927 0.493740 -0.658675 0.132822
10.94559 2.79513 2.61419 -0.043352 0.013527 0.072603
11.98093 11.32311 5.05073 -0.409592 -0.687730 -0.179226
1.49914 1.26976 4.58076 0.593314 0.515394 -0.367643
10.39034 13.34270 10.31020 -0.522061 -0.221179 0.137723
2.26206 3.72504 11.02651 0.037090 -0.005144 0.068414
1.23387 1.01637 10.84028 -0.006711 -0.078305 -0.026627
4.72853 4.44897 5.12025 -0.554973 -0.756555 -0.233892
8.19400 7.45817 4.87611 0.589411 0.312536 -0.255310
2.05461 8.10782 9.15314 -0.513424 -0.157780 0.118180
5.95792 10.60541 9.38543 0.585575 0.624534 0.245644
6.20280 1.45981 3.14634 0.099228 -0.075333 0.067037
10.53799 5.69286 9.00698 -0.067216 -0.016282 0.117675
13.07309 4.93396 5.20958 -0.348860 0.261081 0.360220
8.80357 10.90774 6.93693 0.150227 -0.167076 -0.253183
10.26708 9.71127 2.71441 -0.000820 -0.001549 0.074657
1.37379 9.91690 11.91722 -0.037910 -0.029610 -0.026904
1.05609 5.27028 0.46721 0.042280 0.048236 0.017104
5.25362 10.37423 2.41191 -0.033784 -0.032745 0.012562
5.41094 11.63470 4.54421 0.039842 0.040850 0.011105
2.24075 9.21669 6.18957 0.040769 0.037485 -0.011173
2.09575 7.94475 4.05926 -0.034130 -0.034564 -0.009044
6.52860 11.58005 6.69995 -0.054279 0.098742 0.041315
7.51903 0.10560 7.70586 0.030364 -0.047356 -0.013011
3.61033 1.73770 8.49806 0.058320 -0.087499 -0.046435
2.61439 13.15721 7.49574 -0.035516 0.049075 0.026715
5.38305 6.20918 9.68791 0.059615 -0.014022 0.040085
8.94830 3.31969 11.85906 -0.056677 0.017207 -0.036705
10.30904 7.71995 0.77800 0.027674 0.062888 -0.034982
12.05587 9.46061 0.84848 -0.064676 -0.024604 -0.037689
10.17224 11.51059 11.04097 -0.021709 -0.078949 0.031272
8.42880 9.76241 10.93706 0.063793 0.016993 0.029972
1.27765 11.84938 0.10183 -0.033126 0.010062 0.027979
1.84168 12.54056 2.42221 0.024833 -0.003488 -0.013304
11.10797 13.09568 3.25049 0.026037 -0.006649 -0.024323
10.54672 12.30430 0.97797 -0.020000 0.007157 0.013108
1.47721 1.83710 7.60841 0.034766 0.025834 -0.006288
10.95842 12.25273 7.70740 -0.043225 -0.033347 0.005922
9.81258 1.14008 11.94004 -0.037902 -0.016245 -0.021475
9.16800 1.91473 0.71228 0.009700 0.004980 0.014364
13.29171 2.71488 1.64261 0.025261 0.009435 0.028848
0.49186 1.85792 12.88526 -0.041809 -0.008950 -0.008093
8.98171 4.08997 1.18316 0.008104 0.004090 -0.079973
7.06711 5.26497 2.22775 -0.007384 0.003087 0.029267
8.50855 4.16103 6.12659 -0.013613 0.006237 0.075865
10.40753 2.92660 5.07279 0.006122 0.001551 -0.030319
7.28564 9.11854 7.22029 0.064533 0.038760 -0.012403
3.16649 6.16414 7.16776 -0.075664 -0.036476 0.009135
1.15188 10.14818 9.28951 -0.059737 -0.099931 -0.053433
13.46099 12.17063 9.93741 0.002131 0.054766 0.017726
3.59055 0.33522 11.53858 0.035835 0.089091 0.046208
4.79081 11.69165 11.03283 -0.017218 -0.050721 -0.023554
13.23773 3.40037 11.21713 0.019402 -0.009019 -0.029387
11.52040 3.45621 9.42094 -0.001286 0.010396 -0.018028
1.19028 5.01280 6.92393 -0.021848 0.016484 -0.042220
2.92184 4.41130 8.58017 0.085924 0.010067 -0.001285
11.84655 7.31711 3.71788 0.019409 -0.033207 -0.015580
9.75749 8.45066 8.21761 -0.027148 0.038896 0.024745
7.82870 10.66408 2.44821 0.015848 -0.059623 -0.003390
6.40302 12.55579 1.72881 -0.045288 0.022841 -0.046912
7.85768 1.45200 5.00409 -0.019738 0.041019 -0.009420
9.32746 13.02331 5.73075 0.038095 -0.031154 0.037804
4.01095 2.71440 3.03834 -0.032018 0.026427 0.035202
2.83725 3.45872 0.96043 0.038924 -0.015826 -0.007189
5.88652 1.55545 12.04959 0.042945 -0.028781 -0.054337
7.07703 0.87955 0.62304 -0.027307 0.017967 0.006270
11.29450 6.66185 10.34238 0.003595 0.033407 -0.015323
3.76637 2.88661 12.19802 -0.035357 0.012984 -0.005331
-----------------------------------------------------------------------------------
total drift: -0.045816 -0.040927 0.053270
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4027923102 eV
energy without entropy= -1428.4487080003 energy(sigma->0) = -1428.41809754
d Force =-0.8782382E-01[-0.237E+00, 0.614E-01] d Energy =-0.8741689E-01-0.407E-03
d Force =-0.1432964E+02[-0.151E+02,-0.135E+02] d Ewald =-0.1432880E+02-0.842E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.087417 1 .order 0.087824 -0.061395 0.237042
(g-gl).g = 0.614E-01 g.g = 0.614E-01 gl.gl = 0.000E+00
g(Force) = 0.614E-01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.20706 (harmonic = 0.20572) maximal distance =0.00181938
next E = -1428.496569 (d E = -0.00636)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.7834149E-01 (-0.7279719E+00)
number of electron 692.0000039 magnetization
augmentation part 29.5118671 magnetization
free energy = -0.142848113891E+04 energy without entropy= -0.142852953792E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) :-0.1959503E-01 (-0.2707333E-01)
number of electron 692.0000039 magnetization
augmentation part 29.5114707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9735
0.9735
free energy = -0.142850073395E+04 energy without entropy= -0.142854911374E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.3336805E-02 (-0.1063447E-02)
number of electron 692.0000039 magnetization
augmentation part 29.5105721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
1.1547 1.5992
free energy = -0.142849739714E+04 energy without entropy= -0.142854561400E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.8301370E-03 (-0.4423405E-03)
number of electron 692.0000039 magnetization
augmentation part 29.5098895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3948
2.2073 0.9885 0.9885
free energy = -0.142849656700E+04 energy without entropy= -0.142854501661E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) :-0.5449605E-05 (-0.8591624E-04)
number of electron 692.0000039 magnetization
augmentation part 29.5104819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3563
2.3610 1.1228 1.1228 0.8183
free energy = -0.142849657245E+04 energy without entropy= -0.142854488908E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.5856680E-05 (-0.1377710E-04)
number of electron 692.0000039 magnetization
augmentation part 29.5107712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3155
2.3489 1.2715 1.2715 0.8428 0.8428
free energy = -0.142849656660E+04 energy without entropy= -0.142854502798E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) : 0.8936113E-05 (-0.2238726E-05)
number of electron 692.0000039 magnetization
augmentation part 29.5107712 magnetization
free energy = -0.142849655766E+04 energy without entropy= -0.142854501772E+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 -57.1307 2 -55.2149 3 -55.2358 4 -57.1516 5 -55.0773
6 -55.2824 7 -55.2985 8 -55.1814 9 -57.2220 10 -57.2453
11 -55.3499 12 -54.4317 13 -54.3162 14 -55.8644 15 -54.3686
16 -54.4839 17 -55.6721 18 -54.2504 19 -54.3518 20 -55.4017
21 -54.4045 22 -54.2428 23 -57.4122 24 -55.5223 25 -55.5175
26 -57.4547 27 -55.4183 28 -55.5268 29 -55.4911 30 -55.3380
31 -57.3816 32 -57.4311 33 -55.3088 34 -54.1095 35 -54.0589
36 -55.4138 37 -53.8664 38 -54.1301 39 -55.5532 40 -54.1208
41 -54.2874 42 -55.2322 43 -54.2463 44 -54.1063 45 -57.2941
46 -55.3205 47 -55.4018 48 -57.2905 49 -55.2705 50 -55.4702
51 -55.2420 52 -55.1909 53 -56.9321 54 -57.4744 55 -55.3597
56 -54.1936 57 -54.2813 58 -55.6885 59 -54.1657 60 -54.2595
61 -55.9618 62 -54.3643 63 -54.5383 64 -55.3789 65 -54.6468
66 -54.4898 67 -57.2058 68 -55.3757 69 -55.3788 70 -57.2694
71 -55.2212 72 -55.3217 73 -55.3675 74 -55.3015 75 -57.3106
76 -57.1593 77 -55.2854 78 -54.1515 79 -54.2050 80 -55.7305
81 -54.1174 82 -54.1670 83 -56.4397 84 -55.0081 85 -55.0070
86 -56.0205 87 -55.1660 88 -54.6054 89 -57.8513 90 -55.5812
91 -55.5857 92 -57.6953 93 -55.3943 94 -55.4202 95 -55.4039
96 -55.3830 97 -57.3293 98 -57.2733 99 -55.4268 100 -54.5265
101 -54.4148 102 -55.8450 103 -54.2946 104 -54.5034 105 -55.4390
106 -53.7666 107 -53.8273 108 -53.6299 109 -53.9601 110 -54.0240
111 -70.2524 112 -70.5969 113 -70.9066 114 -70.8584 115 -70.6606
116 -70.5433 117 -70.5695 118 -70.6685 119 -71.1733 120 -70.7878
121 -77.2528 122 -75.8274 123 -75.7950 124 -75.9239 125 -75.9830
126 -76.8343 127 -76.0753 128 -76.1680 129 -76.1142 130 -76.1246
131 -77.2939 132 -76.0816 133 -75.9359 134 -75.5231 135 -75.7432
136 -77.1823 137 -75.8481 138 -76.0153 139 -76.0074 140 -75.8771
141 -77.1186 142 -76.6767 143 -76.4199 144 -76.0477 145 -75.9666
146 -37.9316 147 -38.0827 148 -37.6033 149 -37.6172 150 -37.7388
151 -37.7488 152 -37.4708 153 -37.4988 154 -37.7391 155 -37.6407
156 -38.3945 157 -38.2032 158 -37.2565 159 -37.3843 160 -36.9305
161 -37.2561 162 -37.3127 163 -37.4033 164 -37.5555 165 -37.4185
166 -38.2635 167 -38.0928 168 -37.2339 169 -37.7017 170 -37.3946
171 -37.4198 172 -37.6123 173 -37.7111 174 -38.0247 175 -37.8583
176 -38.1561 177 -38.2447 178 -37.2548 179 -37.6612 180 -37.3574
181 -37.1854 182 -37.8525 183 -38.0895 184 -38.1681 185 -37.7260
186 -38.3216 187 -38.3580 188 -37.6923 189 -37.7364 190 -37.5915
191 -37.8065 192 -36.8769 193 -37.0313 194 -37.3295 195 -37.5657
196 -39.8308 197 -36.8074
E-fermi : -0.3703 XC(G=0): -7.3704 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9755 2.00000
2 -22.6731 2.00000
3 -22.6356 2.00000
4 -22.6255 2.00000
5 -22.6126 2.00000
6 -22.5665 2.00000
7 -22.5514 2.00000
8 -22.5221 2.00000
9 -22.4395 2.00000
10 -22.4197 2.00000
11 -22.3814 2.00000
12 -22.3727 2.00000
13 -22.3302 2.00000
14 -22.2400 2.00000
15 -22.2012 2.00000
16 -22.0797 2.00000
17 -22.0547 2.00000
18 -21.9593 2.00000
19 -21.9195 2.00000
20 -21.8724 2.00000
21 -21.8704 2.00000
22 -21.8537 2.00000
23 -21.7806 2.00000
24 -21.7203 2.00000
25 -21.4787 2.00000
26 -20.2754 2.00000
27 -19.9363 2.00000
28 -19.8758 2.00000
29 -19.8598 2.00000
30 -19.7425 2.00000
31 -19.7034 2.00000
32 -19.7018 2.00000
33 -19.6792 2.00000
34 -19.6329 2.00000
35 -19.3539 2.00000
36 -18.1649 2.00000
37 -18.0895 2.00000
38 -17.9360 2.00000
39 -17.9057 2.00000
40 -17.7191 2.00000
41 -17.2704 2.00000
42 -17.1170 2.00000
43 -17.0985 2.00000
44 -16.9608 2.00000
45 -16.8760 2.00000
46 -16.8198 2.00000
47 -16.7427 2.00000
48 -16.6663 2.00000
49 -16.5665 2.00000
50 -16.3963 2.00000
51 -16.0098 2.00000
52 -15.9351 2.00000
53 -15.8337 2.00000
54 -15.7244 2.00000
55 -15.5946 2.00000
56 -15.3387 2.00000
57 -15.2734 2.00000
58 -15.2277 2.00000
59 -15.0559 2.00000
60 -14.9774 2.00000
61 -14.9618 2.00000
62 -14.7636 2.00000
63 -14.7353 2.00000
64 -14.7014 2.00000
65 -14.3953 2.00000
66 -14.3284 2.00000
67 -14.2803 2.00000
68 -14.2047 2.00000
69 -14.1777 2.00000
70 -14.1528 2.00000
71 -14.0654 2.00000
72 -14.0098 2.00000
73 -13.9639 2.00000
74 -13.9558 2.00000
75 -13.8950 2.00000
76 -13.8313 2.00000
77 -13.6915 2.00000
78 -13.6275 2.00000
79 -13.4714 2.00000
80 -13.3598 2.00000
81 -13.0204 2.00000
82 -12.8986 2.00000
83 -12.8790 2.00000
84 -12.7532 2.00000
85 -12.6329 2.00000
86 -12.5503 2.00000
87 -12.5292 2.00000
88 -12.4824 2.00000
89 -12.4236 2.00000
90 -12.2666 2.00000
91 -12.1528 2.00000
92 -11.9871 2.00000
93 -11.9366 2.00000
94 -11.7141 2.00000
95 -11.6941 2.00000
96 -11.5934 2.00000
97 -11.4468 2.00000
98 -11.4296 2.00000
99 -11.3080 2.00000
100 -11.1885 2.00000
101 -11.1464 2.00000
102 -11.0472 2.00000
103 -11.0227 2.00000
104 -10.9738 2.00000
105 -10.9513 2.00000
106 -10.8750 2.00000
107 -10.8102 2.00000
108 -10.6700 2.00000
109 -10.6304 2.00000
110 -10.5481 2.00000
111 -10.5305 2.00000
112 -10.5031 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 -3814.25032 79.51449 -2986.16899 -201.98819 2247.77252 1110.44279
Hartree 5995.52463 9650.67573 6513.22949 -331.77881 1147.18049 203.35246
E(xc) -2772.68786 -2774.56631 -2772.33873 1.10037 5.77806 4.87130
Local -10816.19852-18456.87062-12219.85411 561.75078 -3324.21205 -1234.63284
n-local -1260.11873 -1258.89576 -1258.03100 -7.39768 0.12778 -4.99523
augment 137.03872 139.33039 140.80792 -0.42560 2.27754 0.25669
Kinetic 11610.57515 11704.93149 11664.64385 -25.67398 -81.48944 -75.99658
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8178460 -15.5815106 -17.4124918 -4.4131213 -2.5651047 3.2985762
in kB -12.9895905 -10.2128880 -11.4130031 -2.8925766 -1.6812957 2.1620490
external PRESSURE = -11.5384939 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 0.033676850 0.000000000 0.074235440 -0.000185589 0.000000000
0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.751E+02 -.191E+01 0.948E+01 -.807E+02 0.151E+01 -.111E+02 0.559E+01 0.400E+00 0.167E+01 -.914E-03 0.893E-03 0.240E-03
-.518E+02 -.366E+02 0.302E+02 0.564E+02 0.402E+02 -.304E+02 -.466E+01 -.361E+01 0.256E+00 -.493E-03 0.381E-03 0.316E-03
0.480E+02 0.327E+02 -.613E+01 -.526E+02 -.363E+02 0.636E+01 0.466E+01 0.361E+01 -.224E+00 -.233E-03 0.316E-03 0.110E-03
0.655E+02 0.177E+02 0.125E+02 -.697E+02 -.199E+02 -.162E+02 0.416E+01 0.217E+01 0.375E+01 -.716E-03 -.220E-03 0.511E-03
0.655E+02 0.124E+02 -.871E+01 -.710E+02 -.127E+02 0.103E+02 0.557E+01 0.252E+00 -.156E+01 -.119E-02 -.844E-04 0.666E-03
-.623E+02 -.323E+02 -.493E+02 0.663E+02 0.340E+02 0.532E+02 -.403E+01 -.168E+01 -.383E+01 0.298E-03 0.241E-03 0.117E-03
-.710E+02 -.851E+01 -.316E+02 0.768E+02 0.829E+01 0.302E+02 -.576E+01 0.215E+00 0.134E+01 0.924E-03 0.336E-03 0.487E-03
0.116E+02 -.736E+01 0.423E+02 -.108E+02 0.767E+01 -.482E+02 -.763E+00 -.310E+00 0.589E+01 -.776E-03 -.700E-03 0.665E-03
0.484E+02 -.338E+02 0.473E+02 -.523E+02 0.367E+02 -.506E+02 0.385E+01 -.283E+01 0.334E+01 -.175E-03 -.141E-02 -.190E-03
-.175E+01 0.146E+02 -.595E+02 0.128E+01 -.144E+02 0.652E+02 0.465E+00 -.230E+00 -.569E+01 0.120E-03 -.415E-03 -.970E-03
-.374E+02 0.287E+02 -.384E+02 0.414E+02 -.314E+02 0.416E+02 -.399E+01 0.267E+01 -.321E+01 -.120E-03 -.815E-04 -.441E-03
-.403E+02 -.251E+02 -.957E+01 0.449E+02 0.287E+02 0.966E+01 -.471E+01 -.359E+01 -.942E-01 0.330E-03 -.497E-04 0.296E-03
0.555E+02 0.320E+02 0.183E+02 -.603E+02 -.353E+02 -.184E+02 0.483E+01 0.338E+01 0.106E+00 0.119E-04 -.520E-03 0.312E-03
0.415E+02 0.310E+02 0.385E+02 -.447E+02 -.354E+02 -.410E+02 0.323E+01 0.443E+01 0.243E+01 -.222E-03 0.425E-03 0.504E-03
0.478E+02 0.299E+02 0.113E+02 -.537E+02 -.299E+02 -.121E+02 0.589E+01 0.694E-01 0.837E+00 -.118E-03 0.361E-04 -.259E-03
-.457E+02 -.330E+02 -.476E+02 0.485E+02 0.373E+02 0.504E+02 -.282E+01 -.426E+01 -.278E+01 0.435E-03 0.838E-03 0.816E-03
-.680E+02 -.712E+01 -.524E+02 0.738E+02 0.645E+01 0.539E+02 -.577E+01 0.637E+00 -.155E+01 0.495E-04 0.627E-03 0.290E-03
0.650E+01 -.257E+02 -.576E+02 -.822E+01 0.274E+02 0.627E+02 0.172E+01 -.165E+01 -.518E+01 0.709E-03 -.312E-03 0.237E-03
0.733E+02 0.118E+02 0.644E-01 -.790E+02 -.126E+02 0.104E+01 0.572E+01 0.820E+00 -.113E+01 0.413E-03 -.573E-03 -.474E-03
-.340E+02 -.271E+02 0.652E+02 0.356E+02 0.296E+02 -.703E+02 -.154E+01 -.249E+01 0.514E+01 -.145E-03 -.327E-03 -.129E-03
-.411E+02 -.188E+02 0.138E+02 0.469E+02 0.199E+02 -.148E+02 -.575E+01 -.113E+01 0.984E+00 -.734E-04 0.110E-03 0.204E-03
-.409E+02 0.217E+02 0.635E+02 0.432E+02 -.230E+02 -.688E+02 -.234E+01 0.134E+01 0.526E+01 -.381E-03 -.102E-02 0.807E-04
0.242E+02 -.180E+02 -.571E+02 -.267E+02 0.194E+02 0.623E+02 0.241E+01 -.137E+01 -.523E+01 -.175E-03 0.392E-03 -.177E-03
0.231E+02 0.498E+02 0.549E+02 -.231E+02 -.548E+02 -.579E+02 0.638E-01 0.504E+01 0.301E+01 0.501E-03 0.123E-02 0.810E-04
0.382E+02 0.216E+02 0.614E+02 -.417E+02 -.222E+02 -.660E+02 0.352E+01 0.643E+00 0.463E+01 0.805E-03 0.236E-02 0.402E-04
-.154E+00 -.463E+02 -.371E+02 0.461E-01 0.514E+02 0.401E+02 0.941E-01 -.507E+01 -.296E+01 0.996E-04 -.116E-04 -.158E-02
-.277E+02 -.340E+02 -.468E+02 0.310E+02 0.345E+02 0.516E+02 -.334E+01 -.514E+00 -.477E+01 -.664E-04 0.525E-03 -.486E-03
0.381E+02 -.159E+02 -.448E+02 -.403E+02 0.173E+02 0.501E+02 0.209E+01 -.135E+01 -.536E+01 0.144E-02 -.296E-03 -.191E-02
0.442E+02 -.292E+02 -.180E+02 -.492E+02 0.323E+02 0.184E+02 0.486E+01 -.309E+01 -.431E+00 0.101E-02 -.650E-03 -.283E-03
-.144E+02 0.259E+02 0.250E+02 0.166E+02 -.274E+02 -.301E+02 -.221E+01 0.150E+01 0.509E+01 -.612E-03 0.263E-03 0.153E-02
-.400E+02 0.358E+02 0.208E+02 0.450E+02 -.387E+02 -.213E+02 -.497E+01 0.293E+01 0.473E+00 -.102E-02 0.126E-02 0.846E-03
0.562E+02 0.236E+01 0.316E+02 -.617E+02 -.419E+01 -.359E+02 0.558E+01 0.185E+01 0.429E+01 0.125E-03 0.131E-03 -.151E-03
0.932E+01 -.181E+02 0.178E+02 -.123E+02 0.200E+02 -.227E+02 0.290E+01 -.183E+01 0.487E+01 0.699E-03 -.594E-03 0.169E-02
-----------------------------------------------------------------------------------------------
0.883E+01 0.491E+01 0.604E+02 0.410E-12 -.204E-11 -.114E-11 -.886E+01 -.496E+01 -.604E+02 -.128E-01 0.957E-02 0.316E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61595 6.02251 11.86763 0.049835 0.075343 0.002586
0.31335 6.68989 12.46492 0.023203 -0.009428 0.031186
0.40456 7.96481 11.88728 -0.032305 -0.026581 -0.000640
12.79483 8.11163 10.85681 -0.019763 0.017003 -0.021005
1.32883 8.90917 12.32404 -0.023619 -0.018596 -0.015284
2.14074 8.49484 13.37317 -0.018080 -0.005419 -0.024190
2.06321 7.21042 0.46096 0.020479 0.023913 0.026076
1.15424 6.25728 0.01393 0.020756 0.009521 0.020528
2.91561 7.18006 1.67672 0.003725 -0.021653 0.029565
3.03835 9.32617 0.74370 -0.024731 -0.067876 -0.013930
3.68297 9.07593 3.11012 -0.012400 -0.017246 -0.013293
4.61772 10.10172 3.25121 -0.006317 0.000490 0.007348
4.70441 10.81464 4.44943 -0.034743 -0.037128 -0.013731
3.84894 10.47704 5.49760 0.007778 0.015822 0.005515
2.91903 9.43595 5.36454 0.006210 0.012497 -0.005307
2.83503 8.73463 4.17454 0.033925 0.042381 0.014668
4.49665 12.28027 7.01614 -0.005043 0.020896 0.010848
5.88451 12.38738 7.04764 0.026934 -0.040183 -0.017510
6.43571 0.04602 7.61934 -0.006854 -0.005523 0.005343
5.62733 1.05347 8.14669 0.007061 -0.025532 -0.000800
4.23491 0.95368 8.07059 -0.024718 0.044258 0.028429
3.69096 13.30284 7.50279 0.011692 -0.002313 0.002832
7.18645 2.08078 9.84167 0.067500 -0.108849 0.043728
7.30836 3.44915 10.41463 -0.009966 -0.015840 -0.018432
6.34827 4.26112 9.80541 0.003287 0.012170 0.000856
5.66173 3.46316 8.76583 -0.056636 0.055491 -0.031935
6.14686 5.59074 10.16027 -0.023127 0.040766 -0.011338
7.02133 6.07566 11.12495 0.021752 0.020484 0.009449
8.00139 5.27156 11.70936 0.005855 -0.003686 0.002948
8.16816 3.92778 11.39730 0.027000 -0.031321 0.013124
8.85582 6.12732 12.56238 0.067798 -0.037307 0.035816
7.21833 7.46753 11.61066 -0.067767 0.125158 -0.038861
9.28276 8.58625 12.55463 0.023594 0.017229 -0.008660
10.28830 8.52998 0.05641 -0.003806 -0.011296 -0.004593
11.27978 9.50353 0.08508 0.007981 0.003964 0.001022
11.25214 10.55917 12.64730 -0.016412 -0.022836 0.007373
10.21449 10.66066 11.72033 0.008511 0.004423 -0.000986
9.23289 9.67465 11.66804 -0.005697 -0.004618 -0.015916
12.61102 12.00418 0.42428 -0.011767 -0.008052 0.002611
0.47965 12.10648 0.79958 0.002491 -0.013896 -0.023243
0.79963 12.50457 2.10338 -0.009633 -0.002107 -0.000901
13.23986 12.83439 2.99631 0.002677 -0.001888 -0.002195
11.90599 12.80558 2.56646 -0.010194 0.008132 0.019707
11.58563 12.37710 1.29488 0.008831 0.003375 -0.000845
12.58798 12.34885 5.29012 0.077960 0.108299 0.015640
12.64389 13.06452 6.57092 0.007231 0.006003 0.007556
0.19379 0.48258 6.50554 -0.003712 -0.003097 -0.001773
0.67674 0.53779 5.07978 -0.098573 -0.091430 0.043914
0.61526 1.17486 7.63929 -0.034916 -0.035979 -0.011845
13.31758 0.99958 8.78908 -0.005473 -0.012596 -0.021731
12.15385 0.23297 8.76493 -0.001654 -0.000556 -0.006361
11.81924 12.92005 7.67620 0.042281 0.035751 -0.000605
11.45894 0.33585 10.06067 0.078537 0.052265 -0.010547
0.05063 1.49339 10.20310 -0.049090 -0.000651 -0.012738
11.92851 1.50404 12.21798 -0.006897 -0.006308 -0.003775
10.57852 1.51340 12.61598 0.014301 0.006425 0.017805
10.21569 1.95661 0.41578 -0.007174 0.001470 0.007102
11.18832 2.42312 1.30243 0.008444 -0.006106 -0.008170
12.53340 2.39470 0.92740 -0.015480 -0.009559 -0.014812
12.90415 1.92628 13.14118 0.002165 -0.004617 -0.010033
9.79695 3.40917 3.06409 0.018976 -0.015170 -0.019128
8.85054 4.05139 2.26061 -0.005831 0.001034 0.007633
7.78467 4.73020 2.85359 -0.023980 0.013463 -0.018707
7.65553 4.77170 4.23916 -0.020488 0.006516 0.009668
8.59818 4.11318 5.03943 -0.001962 -0.005012 -0.007613
9.65792 3.43054 4.45903 0.017146 -0.015995 0.016879
5.42270 5.39088 5.40565 0.090504 0.119500 0.024620
5.15215 6.53234 6.35418 -0.006922 0.010696 0.013165
6.26253 7.38772 6.34461 -0.005589 0.000624 -0.002748
7.20513 6.90225 5.31463 -0.105326 -0.060458 0.012842
6.41371 8.46793 7.21204 -0.036720 -0.033754 -0.009479
5.34425 8.67248 8.07222 0.019791 -0.018123 -0.008736
4.18965 7.88561 8.03290 0.007836 0.006759 -0.006484
4.05944 6.78188 7.18548 0.038431 0.032753 0.002537
3.18779 8.50768 8.94294 0.086641 0.050645 0.005795
5.15075 9.77232 9.04807 -0.085814 -0.117921 -0.034762
3.09017 10.79812 10.01763 0.002768 -0.036234 -0.001177
1.72656 10.94755 9.74538 0.003652 0.044615 0.024295
1.05985 12.11729 10.09776 -0.012387 -0.003201 0.001020
1.76574 13.19671 10.63714 -0.011792 0.021102 0.019629
3.09541 13.00493 11.02480 -0.011776 -0.042561 -0.010856
3.75038 11.80759 10.74062 0.003229 -0.008280 0.003656
1.50100 3.64977 10.05645 0.002808 -0.028769 -0.010186
0.10017 3.06800 10.20730 0.005114 -0.007479 -0.005597
12.57641 3.62605 9.21847 0.004954 0.008140 0.011068
12.97728 4.33965 8.14095 0.023714 -0.019781 -0.017016
0.91545 4.53467 7.86373 0.011946 -0.019707 0.021529
1.87083 4.19316 8.75810 -0.015482 -0.007258 -0.004023
11.09191 5.89940 7.92930 -0.011910 -0.003552 -0.016548
10.88825 7.02422 7.01355 -0.021859 0.022312 0.010461
11.53292 6.74047 5.80152 -0.001911 -0.013673 0.009864
12.31744 5.49863 5.99007 0.056644 -0.062165 -0.042329
11.41162 7.56511 4.68684 0.018713 -0.018534 -0.005902
10.65553 8.71061 4.90199 0.017580 -0.027121 -0.003873
10.13377 9.04128 6.15371 0.002790 0.012536 -0.004953
10.20840 8.20655 7.25525 -0.015901 0.014896 0.007614
9.36079 10.28770 6.02855 -0.036393 0.041272 0.035943
10.12513 9.69244 3.92304 0.000913 -0.001382 -0.008099
8.64560 11.71761 4.14598 0.003316 0.000199 0.005731
7.85162 11.60219 3.00125 -0.003637 0.005194 0.003188
7.05806 12.67199 2.58992 0.009384 -0.000482 0.013544
7.03120 0.38671 3.33852 -0.008892 0.026877 -0.004405
7.87029 0.51566 4.44995 0.009240 -0.006575 0.001835
8.69667 12.92710 4.84985 -0.009082 0.003429 -0.007070
5.58749 1.74327 1.94375 -0.012242 0.007815 0.002308
4.39926 2.46854 2.04894 -0.009343 0.004104 -0.002534
3.75970 2.87776 0.88322 -0.044454 0.027830 0.002605
4.28433 2.56116 13.09842 -0.002714 -0.001176 -0.007377
5.46846 1.83135 13.01761 -0.002664 -0.001632 -0.005724
6.13851 1.42990 0.70038 0.038592 -0.025553 -0.002682
12.07879 6.91543 10.95095 0.018239 0.026270 -0.003087
3.41904 8.49895 1.83568 -0.000327 -0.015110 0.012363
6.19161 2.16422 8.83303 -0.011864 0.003440 0.016765
8.42118 7.46381 12.36140 0.005206 0.002297 -0.031247
13.42132 13.04887 4.39485 -0.006678 -0.010325 -0.012952
12.28507 1.08406 10.90300 -0.012535 0.013791 -0.008077
6.73372 5.64884 4.89639 -0.015151 0.013934 -0.033527
3.79236 9.67589 9.48129 -0.000192 -0.003704 0.032339
12.05959 5.06656 7.33550 0.002143 -0.033008 -0.026622
9.33705 10.60119 4.66643 0.000250 0.008288 0.017879
3.81216 11.10572 6.71847 0.037036 0.023776 -0.005854
12.18851 4.90178 12.11298 0.019981 0.000829 0.019184
12.55309 9.01835 10.07251 -0.010416 -0.017738 -0.010439
3.11491 6.24795 2.44071 0.008934 0.023896 0.015036
3.34879 10.49857 0.60492 -0.014317 -0.006518 -0.020286
12.28336 11.50526 12.64034 -0.033862 -0.055414 -0.004259
7.76853 1.06527 10.18239 -0.002303 0.002006 0.011451
4.80549 3.83775 7.97572 0.000542 0.028029 0.010858
9.77508 5.76764 13.28070 -0.009114 -0.023195 -0.003330
6.50476 8.43753 11.40111 0.002613 0.002833 -0.009951
10.94338 2.79661 2.61540 0.035860 -0.027601 -0.008045
11.97685 11.31653 5.04985 0.004554 0.000920 -0.016634
1.50464 1.27508 4.57793 0.003972 -0.009328 -0.013452
10.38478 13.34022 10.31101 0.011464 0.007730 0.010280
2.26281 3.72539 11.02682 -0.008131 -0.007909 0.007111
1.23556 1.01537 10.84056 -0.032700 -0.002293 -0.012564
4.72309 4.44248 5.11880 0.004511 -0.011908 -0.014564
8.19923 7.46218 4.87408 0.006082 -0.021425 -0.007378
2.04948 8.10527 9.15330 0.006274 0.023074 0.020555
5.96415 10.61118 9.38792 -0.017307 0.001074 -0.004411
6.20427 1.45705 3.14691 -0.009221 0.041358 0.003958
10.53781 5.69202 9.00751 -0.010460 0.014069 0.014252
13.06966 4.93747 5.21248 -0.002561 -0.017058 0.016538
8.80577 10.90494 6.93440 -0.015806 0.023543 0.001336
10.26653 9.71146 2.71505 0.011618 -0.004867 0.001729
1.37438 9.91743 11.91761 -0.020385 -0.017190 -0.013281
1.05545 5.26997 0.46666 0.022218 0.016454 0.014760
5.25455 10.37506 2.41153 -0.026417 -0.024099 0.011051
5.41321 11.63753 4.54434 -0.039148 -0.050799 -0.000892
2.24000 9.21592 6.18977 0.024003 0.023990 -0.007029
2.09355 7.94216 4.05903 0.039260 0.047444 0.003049
6.52643 11.58203 6.70082 0.033913 -0.019716 -0.009094
7.51936 0.10666 7.70613 -0.000860 -0.032061 -0.008551
3.61243 1.73555 8.49685 -0.030866 0.025571 0.014968
2.61372 13.15599 7.49511 0.006632 0.036058 0.018555
5.38463 6.20713 9.68888 -0.020184 0.039413 -0.011660
8.94656 3.32153 11.85799 0.024218 -0.034536 0.014808
10.30838 7.71964 0.77770 0.019175 0.019452 -0.000658
12.05611 9.46118 0.84818 -0.018494 -0.016671 -0.001235
10.17272 11.51078 11.04166 -0.014449 -0.020120 -0.007615
8.42884 9.76190 10.93796 0.012440 0.014010 -0.012473
1.27658 11.84969 0.10253 0.015190 -0.004115 -0.008957
1.84160 12.54071 2.42260 0.007369 -0.003162 -0.010746
11.10886 13.09533 3.24978 -0.013143 0.005883 0.009888
10.54622 12.30413 0.97753 0.006253 0.004894 0.012075
1.47970 1.83909 7.60852 -0.044775 -0.035761 -0.003664
10.95546 12.25040 7.70732 0.052960 0.041792 0.002962
9.81148 1.13977 11.93916 0.015058 0.003126 0.014116
9.16802 1.91469 0.71206 0.001309 0.001702 0.007642
13.29254 2.71526 1.64323 -0.011956 -0.006212 -0.006689
0.49127 1.85820 12.88578 0.003711 -0.007684 -0.012052
8.98161 4.09002 1.18318 0.003679 -0.000430 -0.016657
7.06887 5.26370 2.22852 -0.038121 0.026931 -0.010089
8.50882 4.16089 6.12659 -0.008339 0.004148 0.016045
10.40561 2.92772 5.07210 0.041139 -0.023078 0.008017
7.28828 9.12061 7.22048 -0.041354 -0.035051 -0.006581
3.16411 6.16202 7.16746 0.034314 0.036551 0.008323
1.15006 10.14634 9.28831 0.025619 0.017954 0.014350
13.46143 12.16944 9.93709 -0.008692 0.036094 0.010570
3.59205 0.33662 11.53980 -0.023972 -0.010717 -0.015485
4.79008 11.69304 11.03305 0.011654 -0.039212 -0.009201
13.23768 3.39993 11.21669 0.004899 0.006708 0.003601
11.51928 3.45582 9.42158 0.022915 0.010072 -0.017038
1.19120 5.01331 6.92334 -0.023874 -0.007310 0.003467
2.92322 4.41193 8.57969 -0.011152 -0.010977 0.010034
11.84620 7.31781 3.71867 0.010992 -0.021436 -0.019757
9.75804 8.45003 8.21686 -0.016952 0.021151 0.020979
7.82846 10.66425 2.44762 0.008841 -0.016244 0.011269
6.40275 12.55511 1.72820 -0.003737 0.019370 0.002526
7.85815 1.45107 5.00446 -0.013648 0.028203 -0.009809
9.32732 13.02414 5.73095 0.011052 -0.023720 0.003534
4.01141 2.71389 3.03780 -0.016414 0.016109 0.018969
2.84001 3.45663 0.96016 -0.049188 0.039824 0.004127
5.88596 1.55580 12.04987 0.020843 -0.013317 -0.017374
7.07431 0.88115 0.62320 0.050916 -0.029392 -0.001934
11.29364 6.66116 10.34212 0.018510 0.021368 0.002148
3.76756 2.88623 12.19869 -0.032154 0.010757 -0.015266
-----------------------------------------------------------------------------------
total drift: -0.042581 -0.047764 0.036898
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4965576612 eV
energy without entropy= -1428.5450177150 energy(sigma->0) = -1428.51271101
d Force = 0.9391958E-01[-0.120E-03, 0.188E+00] d Energy = 0.9376535E-01 0.154E-03
d Force = 0.1149281E+02[ 0.110E+02, 0.120E+02] d Ewald = 0.1149239E+02 0.426E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.2420085E-02 (-0.1697517E+00)
number of electron 692.0000043 magnetization
augmentation part 29.5117872 magnetization
free energy = -0.142849898668E+04 energy without entropy= -0.142854623953E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.3852876E-02 (-0.5133584E-02)
number of electron 692.0000043 magnetization
augmentation part 29.5108274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7812
0.7812
free energy = -0.142850283956E+04 energy without entropy= -0.142855065734E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.6333319E-03 (-0.1800391E-03)
number of electron 692.0000043 magnetization
augmentation part 29.5118758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2368
0.9417 1.5319
free energy = -0.142850220623E+04 energy without entropy= -0.142854994638E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.7692979E-04 (-0.1743694E-03)
number of electron 692.0000043 magnetization
augmentation part 29.5122868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3043
2.1786 0.8671 0.8671
free energy = -0.142850212930E+04 energy without entropy= -0.142855004048E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) : 0.3472451E-05 (-0.2524746E-04)
number of electron 692.0000043 magnetization
augmentation part 29.5119208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2362
2.3762 0.9122 0.9122 0.7443
free energy = -0.142850212582E+04 energy without entropy= -0.142854995602E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 932
total energy-change (2. order) : 0.4941685E-06 (-0.5180989E-05)
number of electron 692.0000043 magnetization
augmentation part 29.5119208 magnetization
free energy = -0.142850212533E+04 energy without entropy= -0.142855003653E+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 -57.1320 2 -55.2170 3 -55.2357 4 -57.1490 5 -55.0793
6 -55.2856 7 -55.2990 8 -55.1832 9 -57.2238 10 -57.2457
11 -55.3500 12 -54.4292 13 -54.3127 14 -55.8625 15 -54.3682
16 -54.4815 17 -55.6680 18 -54.2427 19 -54.3428 20 -55.3901
21 -54.3968 22 -54.2346 23 -57.4127 24 -55.5215 25 -55.5183
26 -57.4529 27 -55.4183 28 -55.5264 29 -55.4914 30 -55.3375
31 -57.3849 32 -57.4355 33 -55.3018 34 -54.1045 35 -54.0532
36 -55.4125 37 -53.8609 38 -54.1248 39 -55.5615 40 -54.1295
41 -54.2964 42 -55.2426 43 -54.2537 44 -54.1132 45 -57.2873
46 -55.3169 47 -55.3975 48 -57.2843 49 -55.2667 50 -55.4653
51 -55.2372 52 -55.1864 53 -56.9255 54 -57.4737 55 -55.3562
56 -54.1902 57 -54.2769 58 -55.6816 59 -54.1600 60 -54.2572
61 -55.9664 62 -54.3719 63 -54.5475 64 -55.3909 65 -54.6570
66 -54.4990 67 -57.2008 68 -55.3772 69 -55.3791 70 -57.2666
71 -55.2235 72 -55.3234 73 -55.3684 74 -55.3026 75 -57.3097
76 -57.1581 77 -55.2967 78 -54.1596 79 -54.2113 80 -55.7357
81 -54.1233 82 -54.1748 83 -56.4383 84 -55.0064 85 -55.0032
86 -56.0159 87 -55.1637 88 -54.6035 89 -57.8519 90 -55.5806
91 -55.5846 92 -57.6945 93 -55.3934 94 -55.4209 95 -55.4022
96 -55.3828 97 -57.3306 98 -57.2768 99 -55.4297 100 -54.5305
101 -54.4207 102 -55.8458 103 -54.3000 104 -54.5060 105 -55.4446
106 -53.7710 107 -53.8337 108 -53.6371 109 -53.9671 110 -54.0317
111 -70.2559 112 -70.5995 113 -70.8787 114 -70.8405 115 -70.6828
116 -70.5531 117 -70.5964 118 -70.6934 119 -71.1624 120 -70.7859
121 -77.2529 122 -75.8247 123 -75.7927 124 -75.9288 125 -75.9797
126 -76.8427 127 -76.0934 128 -76.1769 129 -76.1293 130 -76.1441
131 -77.2892 132 -76.0577 133 -75.9143 134 -75.5059 135 -75.7419
136 -77.1786 137 -75.8236 138 -75.9970 139 -75.9959 140 -75.8607
141 -77.1220 142 -76.6779 143 -76.4262 144 -76.0505 145 -75.9718
146 -37.9333 147 -38.0837 148 -37.6082 149 -37.6277 150 -37.7431
151 -37.7570 152 -37.4585 153 -37.4924 154 -37.7281 155 -37.6374
156 -38.3902 157 -38.1938 158 -37.2583 159 -37.3849 160 -36.9251
161 -37.2555 162 -37.3143 163 -37.4049 164 -37.5583 165 -37.4242
166 -38.2708 167 -38.1018 168 -37.2347 169 -37.7037 170 -37.3934
171 -37.4140 172 -37.6109 173 -37.7102 174 -38.0261 175 -37.8537
176 -38.1683 177 -38.2540 178 -37.2652 179 -37.6703 180 -37.3645
181 -37.1845 182 -37.8454 183 -38.0999 184 -38.1678 185 -37.7331
186 -38.3200 187 -38.3550 188 -37.6949 189 -37.7384 190 -37.5853
191 -37.8056 192 -36.8706 193 -37.0249 194 -37.3290 195 -37.5601
196 -39.8368 197 -36.8004
E-fermi : -0.3717 XC(G=0): -7.3703 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9700 2.00000
2 -22.6715 2.00000
3 -22.6417 2.00000
4 -22.6197 2.00000
5 -22.6152 2.00000
6 -22.5651 2.00000
7 -22.5608 2.00000
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344 -0.6233 2.07060
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346 -0.5098 1.91272
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348 0.6168 -0.00000
349 0.8039 -0.00000
350 0.8655 -0.00000
351 1.0468 -0.00000
352 1.1788 -0.00000
353 1.6315 -0.00000
354 1.6463 -0.00000
355 1.7941 -0.00000
356 1.8182 -0.00000
357 1.8693 -0.00000
358 1.9393 -0.00000
359 1.9529 -0.00000
360 2.1292 -0.00000
361 2.1960 -0.00000
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363 2.9412 -0.00000
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403 5.1340 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.933 -0.001 -0.003 -0.004 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 8.400 -0.004
-0.003 -0.004 -0.003 0.002 -4.289 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 8.400 -0.004 0.013 -18.579 0.011
0.011 0.015 0.004 -0.004 8.396 -0.004 0.011 -18.570
total augmentation occupancy for first ion, spin component: 1
9.109 -4.348 -0.448 -0.030 -0.314 -0.105 -0.003 -0.070
-4.348 2.227 0.283 0.052 0.240 0.067 0.003 0.046
-0.448 0.283 1.882 -0.200 0.248 0.203 -0.039 0.035
-0.030 0.052 -0.200 1.398 0.207 -0.039 0.119 0.027
-0.314 0.240 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.203 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -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 -3815.14316 77.11258 -2976.81741 -198.71426 2253.79143 1108.06815
Hartree 5995.47567 9650.40968 6519.09302 -332.79107 1150.37119 201.79164
E(xc) -2772.74122 -2774.62173 -2772.37025 1.09605 5.78531 4.86857
Local -10815.33022-18454.50961-12234.64091 560.67884 -3332.92045 -1230.61100
n-local -1260.21748 -1259.01970 -1258.08238 -7.66475 0.13511 -5.00909
augment 137.03826 139.32414 140.79708 -0.41366 2.27214 0.23759
Kinetic 11611.24436 11705.78114 11664.05788 -23.49167 -81.79584 -75.81940
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.3747017 -15.2244250 -17.6638892 -1.3005174 -2.3611020 3.5264702
in kB -12.6991320 -9.9788366 -11.5777813 -0.8524230 -1.5475823 2.3114219
external PRESSURE = -11.4185833 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 0.033676850 0.000000000 0.074235440 -0.000185589 0.000000000
0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.902E+01 0.480E+01 0.606E+02 -.767E-12 0.149E-11 -.355E-13 -.906E+01 -.481E+01 -.606E+02 -.411E-02 -.251E-01 0.155E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61807 6.02472 11.86826 -0.014207 -0.017118 -0.001255
0.31402 6.68940 12.46607 0.050031 0.027973 0.035906
0.40344 7.96394 11.88754 -0.034250 -0.016528 -0.017366
12.79397 8.11194 10.85623 0.008900 0.011227 -0.000235
1.32664 8.90786 12.32243 0.062400 0.016979 0.055324
2.14028 8.49444 13.37247 -0.042431 -0.010835 -0.042102
2.06371 7.21106 0.46205 0.026846 0.018988 0.017188
1.15626 6.25834 0.01566 -0.052577 -0.039646 -0.025681
2.91576 7.17959 1.67785 0.001076 0.025615 -0.001450
3.03749 9.32391 0.74298 -0.001237 0.012973 -0.007899
3.68305 9.07585 3.10971 -0.029181 -0.032342 -0.013644
4.61673 10.10086 3.25121 0.016217 0.021311 0.001763
4.70289 10.81326 4.44918 -0.023903 -0.038623 -0.029097
3.84872 10.47705 5.49747 0.038261 0.070022 0.048727
2.92003 9.43756 5.36470 -0.035057 -0.032817 -0.003057
2.83646 8.73628 4.17481 0.027803 0.041509 0.018487
4.49711 12.28003 7.01614 0.013510 0.112010 0.036280
5.88568 12.38651 7.04732 -0.004254 -0.083294 -0.038207
6.43574 0.04420 7.61884 -0.022563 0.081952 0.050088
5.62687 1.05312 8.14716 0.023761 -0.034332 -0.010157
4.23390 0.95480 8.07146 0.003222 0.064133 0.038742
3.69111 13.30434 7.50371 0.036417 -0.075555 -0.034519
7.18891 2.07718 9.84340 -0.100945 0.111595 -0.059224
7.30872 3.44795 10.41437 -0.024831 0.016365 -0.019243
6.34783 4.26209 9.80497 0.036392 0.001643 0.032261
5.65978 3.46580 8.76513 0.061336 -0.067619 0.047765
6.14632 5.59287 10.16029 -0.011559 -0.007496 -0.023580
7.02157 6.07702 11.12477 0.041212 0.015383 0.029775
8.00238 5.27127 11.71008 -0.034052 -0.007146 -0.040752
8.16888 3.92607 11.39733 0.022472 0.020752 0.028338
8.85815 6.12566 12.56328 -0.073740 0.045766 -0.061230
7.21637 7.47175 11.60906 0.079376 -0.087979 0.017444
9.28365 8.58671 12.55411 0.002968 -0.005699 -0.014844
10.28912 8.53036 0.05627 -0.063095 -0.056017 -0.018901
11.27925 9.50280 0.08508 0.050751 0.039292 0.013139
11.25187 10.55841 12.64784 -0.073335 -0.046778 -0.018646
10.21389 10.65994 11.72015 0.062126 0.055315 0.004975
9.23354 9.67538 11.66724 -0.048898 -0.062543 -0.004079
12.61085 12.00363 0.42402 -0.035351 -0.020985 -0.004048
0.47951 12.10589 0.79872 0.019752 -0.010350 -0.016707
0.79956 12.50432 2.10288 -0.021058 -0.000321 0.007169
13.23950 12.83438 2.99644 0.021645 -0.012622 -0.038975
11.90565 12.80584 2.56710 -0.015257 0.010358 0.018552
11.58574 12.37752 1.29548 0.021432 -0.009296 -0.025552
12.59084 12.35238 5.29018 -0.092337 -0.117364 -0.003821
12.64495 13.06543 6.57130 -0.029030 -0.024958 -0.003098
0.19300 0.48195 6.50546 0.024741 0.014468 -0.011417
0.67342 0.53459 5.08092 0.099731 0.089559 -0.061568
0.61390 1.17329 7.63853 -0.018675 -0.011396 0.015503
13.31654 0.99836 8.78798 0.055491 0.052996 0.012936
12.15452 0.23340 8.76453 -0.036648 -0.009367 0.016851
11.82091 12.92157 7.67632 0.022122 0.009555 -0.015864
11.46145 0.33802 10.06076 -0.046305 -0.031424 -0.027851
0.04817 1.49342 10.20250 0.010643 0.007853 -0.025296
11.92871 1.50381 12.21794 -0.043236 -0.004415 -0.003449
10.57888 1.51359 12.61668 0.019258 0.009230 0.020108
10.21559 1.95690 0.41660 -0.014653 -0.018397 -0.036893
11.18826 2.42268 1.30182 0.037045 0.000013 0.008100
12.53285 2.39435 0.92703 0.005177 -0.020058 -0.053895
12.90388 1.92585 13.14024 0.038862 0.010175 0.024806
9.79803 3.40827 3.06385 0.003889 -0.000175 -0.031191
8.85027 4.05146 2.26026 -0.001266 -0.001161 0.040528
7.78314 4.73105 2.85342 0.010985 -0.008285 -0.054648
7.65433 4.77210 4.23884 0.026340 -0.029042 0.018855
8.59797 4.11298 5.03977 0.006468 -0.006605 -0.043564
9.65904 3.42959 4.45920 -0.008507 0.002167 0.034014
5.42582 5.39482 5.40623 -0.118807 -0.131043 -0.037584
5.15284 6.53335 6.35461 -0.048945 -0.017694 0.014777
6.26145 7.38727 6.34458 0.035213 0.017912 -0.017123
7.20146 6.90001 5.31445 0.099772 0.087510 -0.029676
6.41252 8.46648 7.21132 -0.013843 -0.006930 0.005776
5.34434 8.67107 8.07197 0.031674 0.000944 -0.008894
4.19095 7.88643 8.03245 -0.058778 -0.019463 0.014789
4.06063 6.78327 7.18580 0.027650 0.015673 -0.007632
3.19060 8.51002 8.94375 -0.060296 -0.057432 -0.004059
5.14791 9.76812 9.04710 0.090643 0.087399 0.038790
3.09066 10.79720 10.01822 -0.037919 -0.025621 -0.011822
1.72692 10.94845 9.74608 -0.002883 0.076428 0.037689
1.05922 12.11895 10.09850 -0.002932 -0.101768 -0.032526
1.76471 13.19661 10.63768 0.010962 0.073496 0.033077
3.09460 13.00402 11.02471 0.004722 -0.087534 -0.026577
3.75052 11.80555 10.74006 0.016928 0.085171 0.054404
1.50122 3.64824 10.05602 0.001264 -0.015302 0.002698
0.10067 3.06750 10.20704 -0.037986 0.005810 0.007694
12.57661 3.62688 9.21848 0.047610 -0.018580 0.030364
12.97863 4.33813 8.14073 -0.042699 0.022488 -0.047109
0.91549 4.53390 7.86424 0.028709 -0.011347 -0.002073
1.87078 4.19269 8.75835 -0.021988 -0.019968 0.001555
11.09093 5.89922 7.92889 0.019834 -0.019530 -0.012962
10.88749 7.02480 7.01393 -0.010885 0.012056 -0.002586
11.53269 6.74001 5.80189 0.029908 -0.045769 0.003316
12.31923 5.49637 5.98894 -0.054981 0.025007 0.040697
11.41293 7.56357 4.68664 -0.014792 0.023757 -0.004442
10.65615 8.70960 4.90197 0.005952 -0.003869 -0.013436
10.13414 9.04151 6.15357 -0.031587 0.054293 -0.000852
10.20717 8.20814 7.25556 0.016254 -0.045839 0.016961
9.35933 10.28934 6.02967 0.016257 -0.013700 0.006325
10.12518 9.69232 3.92273 0.008492 -0.009870 0.033649
8.64554 11.71795 4.14609 0.018367 -0.036305 0.010841
7.85217 11.60160 3.00187 -0.059078 0.060932 -0.036782
7.05786 12.67285 2.59023 0.038279 -0.048859 0.026197
7.03125 0.38761 3.33855 -0.035997 0.047980 -0.013361
7.86997 0.51611 4.44950 0.046424 -0.015681 0.045149
8.69688 12.92620 4.84979 -0.037552 0.093153 -0.001530
5.58765 1.74316 1.94385 -0.055882 0.044100 -0.036357
4.39803 2.46923 2.04892 0.021353 -0.013829 -0.006253
3.75787 2.87890 0.88324 -0.043096 0.026958 -0.001871
4.28342 2.56157 13.09830 0.032774 -0.023626 -0.019692
5.46915 1.83076 13.01715 -0.042344 0.021891 0.019092
6.14012 1.42880 0.70032 0.019903 -0.013082 -0.010255
12.07965 6.91709 10.95055 0.011434 -0.027628 0.024651
3.41877 8.49785 1.83601 0.001966 0.007577 -0.001461
6.19091 2.16401 8.83367 0.009698 0.010339 0.028529
8.42158 7.46423 12.35986 0.025249 0.022816 -0.008259
13.42094 13.04834 4.39443 0.016088 0.020739 0.004394
12.28422 1.08463 10.90240 0.042951 0.047463 0.009307
6.73269 5.64984 4.89487 -0.014778 -0.004590 -0.018689
3.79259 9.67521 9.48264 0.000783 -0.022337 0.009287
12.05984 5.06475 7.33389 -0.013697 -0.022808 0.023900
9.33696 10.60179 4.66744 0.005898 -0.002561 -0.012825
3.81432 11.10747 6.71857 -0.017621 -0.056022 -0.034061
12.19018 4.90341 12.11366 0.028437 0.035325 0.005545
12.55235 9.01788 10.07152 -0.007501 0.015939 -0.025059
3.11549 6.24869 2.44190 0.010902 -0.030728 0.046382
3.34766 10.49697 0.60395 -0.016948 -0.035494 -0.013491
12.28133 11.50210 12.64017 0.039033 0.027616 0.033787
7.76950 1.06347 10.18364 0.060085 -0.113432 0.044327
4.80460 3.83964 7.97547 -0.046267 0.046525 -0.032888
9.77565 5.76597 13.28137 0.055875 -0.029064 0.045124
6.50332 8.43981 11.40013 -0.052638 0.092516 -0.023521
10.94553 2.79503 2.61469 -0.031292 0.011391 0.040087
11.97831 11.31861 5.04945 0.048942 0.084276 0.016067
1.50309 1.27305 4.57827 -0.084522 -0.085599 0.046537
10.38697 13.34131 10.31118 0.023807 0.013274 0.002673
2.26225 3.72496 11.02701 -0.002010 -0.010622 0.004636
1.23371 1.01559 10.83997 -0.004760 -0.022431 -0.002004
4.72497 4.44402 5.11866 0.090673 0.121689 0.033759
8.19785 7.46006 4.87441 -0.068516 -0.051157 0.029320
2.05134 8.10700 9.15409 0.052722 0.033968 0.006643
5.96151 10.60943 9.38697 -0.070176 -0.075326 -0.039059
6.20344 1.45959 3.14690 0.039652 -0.020765 0.031418
10.53744 5.69285 9.00792 0.009234 0.005844 -0.017182
13.07063 4.93568 5.21225 0.050036 -0.047461 -0.043074
8.80444 10.90677 6.93525 -0.011805 0.013402 -0.001629
10.26717 9.71121 2.71492 0.001246 0.004349 0.008002
1.37337 9.91657 11.91695 -0.026501 -0.022809 -0.017543
1.05655 5.27074 0.46743 0.027253 0.015454 0.020875
5.25319 10.37383 2.41210 -0.007894 -0.012534 -0.006697
5.41091 11.63458 4.54426 0.000354 -0.006349 0.000604
2.24121 9.21714 6.18942 0.012254 0.018679 0.003325
2.09583 7.94490 4.05923 0.005142 0.013451 0.004706
6.52848 11.58061 6.70018 0.008387 0.004527 0.001153
7.51922 0.10502 7.70570 0.004983 -0.027133 -0.006240
3.61052 1.73726 8.49783 -0.006749 0.002734 0.003488
2.61420 13.15783 7.49606 -0.006090 0.027766 0.014581
5.38332 6.20937 9.68811 0.004565 0.021271 0.005360
8.94809 3.31955 11.85892 -0.003882 -0.015299 -0.002859
10.30937 7.72052 0.77776 0.014636 0.009526 0.002670
12.05529 9.46032 0.84822 -0.011200 -0.014310 0.002482
10.17199 11.50990 11.04113 -0.006846 -0.016758 -0.003388
8.42934 9.76263 10.93718 0.014703 0.011928 -0.010967
1.27753 11.84943 0.10195 -0.000960 -0.002218 0.001173
1.84192 12.54053 2.42204 -0.005776 -0.003149 -0.014223
11.10805 13.09568 3.25041 -0.002526 0.001920 0.002217
10.54663 12.30438 0.97816 -0.003584 0.004704 0.009287
1.47711 1.83702 7.60834 -0.007970 -0.008447 -0.006097
10.95853 12.25282 7.70746 0.007766 0.006493 0.002304
9.81244 1.14000 11.94000 0.001403 -0.003427 0.003410
9.16807 1.91477 0.71244 -0.005417 0.001807 0.010919
13.29180 2.71489 1.64276 -0.007215 -0.005188 -0.002920
0.49160 1.85780 12.88513 -0.013388 -0.006373 -0.008324
8.98179 4.08998 1.18250 -0.001093 -0.000173 -0.002460
7.06678 5.26519 2.22787 -0.013983 0.008802 0.006876
8.50840 4.16111 6.12724 -0.005924 0.002243 0.003460
10.40788 2.92644 5.07264 0.010524 -0.003476 -0.010151
7.28578 9.11854 7.22015 -0.000639 -0.007894 -0.009380
3.16624 6.16416 7.16789 -0.001568 0.011654 0.007174
1.15167 10.14764 9.28927 -0.000383 -0.006016 -0.001066
13.46094 12.17128 9.93762 -0.010427 0.028696 0.008458
3.59061 0.33575 11.53879 -0.006729 0.002376 -0.003349
4.79078 11.69102 11.03261 -0.007762 -0.032271 -0.013774
13.23789 3.40034 11.21697 0.014761 -0.001532 -0.016746
11.52056 3.45635 9.42069 -0.014559 0.005790 -0.008176
1.18995 5.01285 6.92367 -0.014428 -0.006359 0.005149
2.92234 4.41129 8.58025 0.015854 -0.002341 0.004461
11.84676 7.31673 3.71762 0.009623 -0.022644 -0.005023
9.75718 8.45109 8.21794 -0.013317 0.022738 0.004832
7.82889 10.66354 2.44826 0.007316 -0.010719 0.012476
6.40268 12.55611 1.72849 -0.004659 0.015888 0.001380
7.85745 1.45250 5.00395 -0.008699 0.000916 -0.018742
9.32781 13.02292 5.73103 0.003931 -0.021125 -0.004309
4.01060 2.71470 3.03874 -0.005689 0.009682 -0.003624
2.83716 3.45890 0.96041 -0.006218 0.011520 -0.001929
5.88698 1.55515 12.04908 0.008974 -0.006963 -0.004698
7.07722 0.87945 0.62307 0.007282 -0.002769 0.002706
11.29466 6.66224 10.34229 0.009113 0.013026 -0.002991
3.76588 2.88678 12.19786 -0.010823 -0.001241 0.009972
-----------------------------------------------------------------------------------
total drift: -0.044781 -0.043727 0.042642
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5021253304 eV
energy without entropy= -1428.5500365261 energy(sigma->0) = -1428.51809573
d Force = 0.5531965E-02[-0.427E-02, 0.153E-01] d Energy = 0.5567669E-02-0.357E-04
d Force =-0.6056718E+01[-0.612E+01,-0.599E+01] d Ewald =-0.6056716E+01-0.212E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005568 1 .order -0.005532 -0.015335 0.004271
(g-gl).g = 0.180E-01 g.g = 0.182E-01 gl.gl = 0.614E-01
g(Force) = 0.182E-01 g(Stress)= 0.000E+00 ortho = 0.152E-03
gamma = 0.29366
trial = 0.84141
opt step = 0.65811 (harmonic = 0.65811) maximal distance =0.00330132
next E = -1428.502555 (d E = -0.00600)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.3052594E-03 (-0.8025080E-02)
number of electron 692.0000042 magnetization
augmentation part 29.5116491 magnetization
free energy = -0.142850243108E+04 energy without entropy= -0.142855057769E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1686193E-03 (-0.2328637E-03)
number of electron 692.0000042 magnetization
augmentation part 29.5118552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7696
0.7696
free energy = -0.142850259970E+04 energy without entropy= -0.142855063745E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.3017288E-04 (-0.8419131E-05)
number of electron 692.0000042 magnetization
augmentation part 29.5116257 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2276
0.9633 1.4919
free energy = -0.142850256953E+04 energy without entropy= -0.142855061986E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 964
total energy-change (2. order) : 0.4080721E-05 (-0.7725046E-05)
number of electron 692.0000042 magnetization
augmentation part 29.5116257 magnetization
free energy = -0.142850256545E+04 energy without entropy= -0.142855059117E+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 -57.1317 2 -55.2170 3 -55.2362 4 -57.1501 5 -55.0791
6 -55.2853 7 -55.2995 8 -55.1832 9 -57.2239 10 -57.2457
11 -55.3506 12 -54.4303 13 -54.3137 14 -55.8632 15 -54.3686
16 -54.4823 17 -55.6678 18 -54.2436 19 -54.3438 20 -55.3913
21 -54.3976 22 -54.2355 23 -57.4119 24 -55.5204 25 -55.5169
26 -57.4524 27 -55.4174 28 -55.5254 29 -55.4901 30 -55.3366
31 -57.3840 32 -57.4345 33 -55.3041 34 -54.1066 35 -54.0557
36 -55.4139 37 -53.8632 38 -54.1270 39 -55.5594 40 -54.1274
41 -54.2941 42 -55.2402 43 -54.2519 44 -54.1115 45 -57.2892
46 -55.3190 47 -55.3999 48 -57.2859 49 -55.2687 50 -55.4677
51 -55.2398 52 -55.1886 53 -56.9280 54 -57.4743 55 -55.3576
56 -54.1916 57 -54.2786 58 -55.6839 59 -54.1617 60 -54.2584
61 -55.9644 62 -54.3692 63 -54.5448 64 -55.3876 65 -54.6539
66 -54.4962 67 -57.2021 68 -55.3781 69 -55.3803 70 -57.2676
71 -55.2241 72 -55.3245 73 -55.3695 74 -55.3034 75 -57.3105
76 -57.1589 77 -55.2947 78 -54.1579 79 -54.2102 80 -55.7349
81 -54.1219 82 -54.1734 83 -56.4390 84 -55.0069 85 -55.0043
86 -56.0174 87 -55.1645 88 -54.6043 89 -57.8509 90 -55.5799
91 -55.5839 92 -57.6945 93 -55.3930 94 -55.4199 95 -55.4017
96 -55.3822 97 -57.3298 98 -57.2753 99 -55.4295 100 -54.5295
101 -54.4194 102 -55.8457 103 -54.2987 104 -54.5054 105 -55.4427
106 -53.7692 107 -53.8316 108 -53.6347 109 -53.9647 110 -54.0294
111 -70.2553 112 -70.5994 113 -70.8829 114 -70.8436 115 -70.6795
116 -70.5524 117 -70.5919 118 -70.6896 119 -71.1640 120 -70.7856
121 -77.2521 122 -75.8247 123 -75.7936 124 -75.9283 125 -75.9798
126 -76.8411 127 -76.0897 128 -76.1748 129 -76.1265 130 -76.1410
131 -77.2902 132 -76.0620 133 -75.9182 134 -75.5092 135 -75.7424
136 -77.1790 137 -75.8282 138 -76.0003 139 -75.9981 140 -75.8636
141 -77.1216 142 -76.6771 143 -76.4252 144 -76.0502 145 -75.9702
146 -37.9333 147 -38.0837 148 -37.6066 149 -37.6247 150 -37.7416
151 -37.7548 152 -37.4598 153 -37.4924 154 -37.7290 155 -37.6369
156 -38.3912 157 -38.1957 158 -37.2581 159 -37.3852 160 -36.9266
161 -37.2559 162 -37.3148 163 -37.4051 164 -37.5585 165 -37.4238
166 -38.2690 167 -38.0997 168 -37.2350 169 -37.7039 170 -37.3941
171 -37.4157 172 -37.6119 173 -37.7110 174 -38.0264 175 -37.8556
176 -38.1659 177 -38.2520 178 -37.2636 179 -37.6690 180 -37.3636
181 -37.1854 182 -37.8470 183 -38.0976 184 -38.1676 185 -37.7313
186 -38.3200 187 -38.3553 188 -37.6944 189 -37.7382 190 -37.5868
191 -37.8059 192 -36.8717 193 -37.0264 194 -37.3292 195 -37.5616
196 -39.8354 197 -36.8020
E-fermi : -0.3717 XC(G=0): -7.3703 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9707 2.00000
2 -22.6721 2.00000
3 -22.6396 2.00000
4 -22.6212 2.00000
5 -22.6139 2.00000
6 -22.5653 2.00000
7 -22.5590 2.00000
8 -22.5182 2.00000
9 -22.4481 2.00000
10 -22.4111 2.00000
11 -22.3767 2.00000
12 -22.3737 2.00000
13 -22.3287 2.00000
14 -22.2513 2.00000
15 -22.2027 2.00000
16 -22.1015 2.00000
17 -22.0781 2.00000
18 -21.9610 2.00000
19 -21.8892 2.00000
20 -21.8754 2.00000
21 -21.8516 2.00000
22 -21.8218 2.00000
23 -21.7737 2.00000
24 -21.7187 2.00000
25 -21.4779 2.00000
26 -20.2653 2.00000
27 -19.9184 2.00000
28 -19.8747 2.00000
29 -19.8482 2.00000
30 -19.7531 2.00000
31 -19.7148 2.00000
32 -19.7058 2.00000
33 -19.6949 2.00000
34 -19.6507 2.00000
35 -19.3589 2.00000
36 -18.1584 2.00000
37 -18.0721 2.00000
38 -17.9517 2.00000
39 -17.9253 2.00000
40 -17.7247 2.00000
41 -17.2699 2.00000
42 -17.1178 2.00000
43 -17.0924 2.00000
44 -16.9617 2.00000
45 -16.8808 2.00000
46 -16.8241 2.00000
47 -16.7502 2.00000
48 -16.6688 2.00000
49 -16.5657 2.00000
50 -16.3872 2.00000
51 -16.0045 2.00000
52 -15.9301 2.00000
53 -15.8445 2.00000
54 -15.7330 2.00000
55 -15.5999 2.00000
56 -15.3436 2.00000
57 -15.2700 2.00000
58 -15.2227 2.00000
59 -15.0625 2.00000
60 -14.9812 2.00000
61 -14.9654 2.00000
62 -14.7643 2.00000
63 -14.7338 2.00000
64 -14.6997 2.00000
65 -14.4054 2.00000
66 -14.3252 2.00000
67 -14.2775 2.00000
68 -14.2051 2.00000
69 -14.1785 2.00000
70 -14.1535 2.00000
71 -14.0644 2.00000
72 -14.0107 2.00000
73 -13.9648 2.00000
74 -13.9557 2.00000
75 -13.9004 2.00000
76 -13.8373 2.00000
77 -13.6917 2.00000
78 -13.6258 2.00000
79 -13.4704 2.00000
80 -13.3603 2.00000
81 -13.0223 2.00000
82 -12.8982 2.00000
83 -12.8751 2.00000
84 -12.7522 2.00000
85 -12.6396 2.00000
86 -12.5519 2.00000
87 -12.5338 2.00000
88 -12.4799 2.00000
89 -12.4263 2.00000
90 -12.2669 2.00000
91 -12.1550 2.00000
92 -11.9896 2.00000
93 -11.9275 2.00000
94 -11.7175 2.00000
95 -11.7041 2.00000
96 -11.5983 2.00000
97 -11.4474 2.00000
98 -11.4301 2.00000
99 -11.3030 2.00000
100 -11.1782 2.00000
101 -11.1508 2.00000
102 -11.0516 2.00000
103 -11.0251 2.00000
104 -10.9821 2.00000
105 -10.9542 2.00000
106 -10.8786 2.00000
107 -10.8198 2.00000
108 -10.6675 2.00000
109 -10.6255 2.00000
110 -10.5494 2.00000
111 -10.5290 2.00000
112 -10.5054 2.00000
113 -10.3969 2.00000
114 -10.3543 2.00000
115 -10.3141 2.00000
116 -10.2546 2.00000
117 -10.2486 2.00000
118 -10.1756 2.00000
119 -10.1638 2.00000
120 -10.0777 2.00000
121 -10.0362 2.00000
122 -9.9828 2.00000
123 -9.8976 2.00000
124 -9.7797 2.00000
125 -9.6901 2.00000
126 -9.5532 2.00000
127 -9.4529 2.00000
128 -9.3980 2.00000
129 -9.3061 2.00000
130 -9.1937 2.00000
131 -9.1589 2.00000
132 -9.0959 2.00000
133 -9.0776 2.00000
134 -9.0231 2.00000
135 -8.9272 2.00000
136 -8.8382 2.00000
137 -8.7946 2.00000
138 -8.7799 2.00000
139 -8.7586 2.00000
140 -8.6832 2.00000
141 -8.6736 2.00000
142 -8.4429 2.00000
143 -8.3823 2.00000
144 -8.3268 2.00000
145 -8.2598 2.00000
146 -8.1226 2.00000
147 -8.0847 2.00000
148 -8.0529 2.00000
149 -7.9931 2.00000
150 -7.8898 2.00000
151 -7.8404 2.00000
152 -7.8208 2.00000
153 -7.7770 2.00000
154 -7.7680 2.00000
155 -7.6917 2.00000
156 -7.6469 2.00000
157 -7.6021 2.00000
158 -7.5486 2.00000
159 -7.5070 2.00000
160 -7.4022 2.00000
161 -7.3696 2.00000
162 -7.3227 2.00000
163 -7.2783 2.00000
164 -7.1932 2.00000
165 -7.1758 2.00000
166 -7.1391 2.00000
167 -7.1179 2.00000
168 -7.1011 2.00000
169 -7.0954 2.00000
170 -7.0823 2.00000
171 -7.0296 2.00000
172 -7.0092 2.00000
173 -6.9948 2.00000
174 -6.9818 2.00000
175 -6.9430 2.00000
176 -6.9124 2.00000
177 -6.8884 2.00000
178 -6.8646 2.00000
179 -6.8313 2.00000
180 -6.7963 2.00000
181 -6.7893 2.00000
182 -6.7734 2.00000
183 -6.7230 2.00000
184 -6.7154 2.00000
185 -6.6678 2.00000
186 -6.6652 2.00000
187 -6.6402 2.00000
188 -6.6152 2.00000
189 -6.5673 2.00000
190 -6.5516 2.00000
191 -6.5007 2.00000
192 -6.4582 2.00000
193 -6.4389 2.00000
194 -6.4209 2.00000
195 -6.3770 2.00000
196 -6.3607 2.00000
197 -6.3523 2.00000
198 -6.3349 2.00000
199 -6.3162 2.00000
200 -6.2693 2.00000
201 -6.2503 2.00000
202 -6.2060 2.00000
203 -6.1703 2.00000
204 -6.1563 2.00000
205 -6.1251 2.00000
206 -6.1014 2.00000
207 -6.0888 2.00000
208 -6.0754 2.00000
209 -6.0272 2.00000
210 -6.0078 2.00000
211 -5.9824 2.00000
212 -5.9732 2.00000
213 -5.9261 2.00000
214 -5.9174 2.00000
215 -5.8923 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 -3814.95071 77.63307 -2978.86088 -199.42731 2252.47788 1108.58575
Hartree 5995.43936 9650.49399 6517.89666 -332.59300 1149.71477 202.08861
E(xc) -2772.72927 -2774.60963 -2772.36280 1.09647 5.78392 4.86901
Local -10815.46883-18455.05434-12231.51150 560.93329 -3331.06666 -1231.43895
n-local -1260.19982 -1259.00161 -1258.07238 -7.60591 0.13277 -5.00689
augment 137.03646 139.32359 140.79769 -0.41623 2.27376 0.24135
Kinetic 11611.09087 11705.59909 11664.18309 -23.97358 -81.72784 -75.85599
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.4828511 -15.3167506 -17.6310449 -1.9862788 -2.4114005 3.4828794
in kB -12.7700184 -10.0393513 -11.5562536 -1.3019047 -1.5805504 2.2828504
external PRESSURE = -11.4552078 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 0.033676850 0.000000000 0.074235440 -0.000185589 0.000000000
0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.734E+02 0.117E+02 0.613E-01 -.791E+02 -.126E+02 0.105E+01 0.573E+01 0.824E+00 -.112E+01 -.254E-04 0.393E-03 -.123E-03
-.340E+02 -.272E+02 0.652E+02 0.356E+02 0.296E+02 -.703E+02 -.154E+01 -.249E+01 0.514E+01 0.139E-03 0.158E-04 0.816E-04
-.412E+02 -.188E+02 0.138E+02 0.469E+02 0.199E+02 -.148E+02 -.576E+01 -.113E+01 0.985E+00 -.668E-04 -.243E-04 0.172E-04
-.408E+02 0.216E+02 0.635E+02 0.432E+02 -.230E+02 -.687E+02 -.233E+01 0.134E+01 0.526E+01 -.188E-03 -.126E-03 0.128E-03
0.242E+02 -.180E+02 -.570E+02 -.266E+02 0.194E+02 0.623E+02 0.241E+01 -.137E+01 -.523E+01 -.561E-04 0.419E-04 -.202E-03
0.231E+02 0.497E+02 0.549E+02 -.231E+02 -.548E+02 -.579E+02 0.644E-01 0.504E+01 0.301E+01 -.579E-04 0.240E-03 0.313E-03
0.382E+02 0.216E+02 0.613E+02 -.417E+02 -.223E+02 -.660E+02 0.353E+01 0.642E+00 0.464E+01 0.283E-04 0.703E-03 0.377E-03
-.131E+00 -.463E+02 -.371E+02 0.251E-01 0.513E+02 0.401E+02 0.965E-01 -.506E+01 -.295E+01 -.326E-03 -.928E-04 -.448E-03
-.277E+02 -.340E+02 -.468E+02 0.310E+02 0.345E+02 0.515E+02 -.334E+01 -.512E+00 -.477E+01 -.135E-03 -.355E-05 -.221E-03
0.381E+02 -.159E+02 -.447E+02 -.402E+02 0.173E+02 0.501E+02 0.209E+01 -.135E+01 -.535E+01 0.491E-03 -.268E-03 -.447E-03
0.441E+02 -.291E+02 -.180E+02 -.490E+02 0.322E+02 0.184E+02 0.485E+01 -.308E+01 -.431E+00 0.350E-03 -.254E-03 -.103E-03
-.144E+02 0.259E+02 0.249E+02 0.166E+02 -.274E+02 -.300E+02 -.221E+01 0.150E+01 0.508E+01 -.479E-03 0.326E-03 0.620E-03
-.399E+02 0.357E+02 0.208E+02 0.448E+02 -.386E+02 -.213E+02 -.495E+01 0.292E+01 0.472E+00 -.520E-03 0.277E-03 0.519E-03
0.562E+02 0.245E+01 0.316E+02 -.618E+02 -.429E+01 -.359E+02 0.558E+01 0.186E+01 0.430E+01 -.103E-03 -.284E-03 -.235E-03
0.923E+01 -.181E+02 0.177E+02 -.121E+02 0.199E+02 -.225E+02 0.289E+01 -.183E+01 0.486E+01 0.500E-03 -.288E-03 0.699E-03
-----------------------------------------------------------------------------------------------
0.898E+01 0.479E+01 0.606E+02 0.338E-13 -.131E-12 0.398E-12 -.902E+01 -.485E+01 -.605E+02 -.624E-02 0.844E-02 -.701E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61760 6.02424 11.86812 0.000714 0.003426 0.000168
0.31387 6.68951 12.46582 0.044246 0.019915 0.035132
0.40369 7.96413 11.88748 -0.033879 -0.018661 -0.013373
12.79415 8.11187 10.85636 0.001779 0.011848 -0.004665
1.32712 8.90815 12.32278 0.043296 0.008465 0.039426
2.14038 8.49453 13.37263 -0.036882 -0.010079 -0.037727
2.06360 7.21092 0.46181 0.025160 0.020023 0.019134
1.15582 6.25811 0.01529 -0.036623 -0.028430 -0.015304
2.91573 7.17969 1.67761 0.001978 0.016018 0.005602
3.03768 9.32440 0.74313 -0.006520 -0.004594 -0.009610
3.68303 9.07587 3.10980 -0.025301 -0.028620 -0.013073
4.61695 10.10105 3.25121 0.011500 0.016672 0.003657
4.70322 10.81356 4.44923 -0.026875 -0.038859 -0.025773
3.84877 10.47705 5.49750 0.031372 0.058006 0.038867
2.91981 9.43721 5.36466 -0.025246 -0.021959 -0.004077
2.83615 8.73592 4.17476 0.029328 0.042739 0.017843
4.49701 12.28008 7.01614 0.009608 0.092817 0.031216
5.88542 12.38670 7.04739 0.002794 -0.073554 -0.033743
6.43573 0.04460 7.61895 -0.019111 0.061350 0.039870
5.62697 1.05320 8.14706 0.019388 -0.032601 -0.008123
4.23412 0.95456 8.07127 -0.003138 0.059640 0.036651
3.69108 13.30402 7.50351 0.031126 -0.059042 -0.025502
7.18837 2.07797 9.84302 -0.064586 0.063377 -0.037418
7.30864 3.44821 10.41443 -0.020778 0.008406 -0.018684
6.34792 4.26188 9.80507 0.028496 0.004375 0.024545
5.66020 3.46522 8.76528 0.035612 -0.040865 0.029962
6.14644 5.59240 10.16029 -0.015050 0.002245 -0.021404
7.02152 6.07673 11.12481 0.036548 0.017187 0.024691
8.00216 5.27133 11.70992 -0.024911 -0.006433 -0.031036
8.16873 3.92644 11.39732 0.023831 0.008880 0.025053
8.85765 6.12602 12.56308 -0.042681 0.026688 -0.040370
7.21680 7.47083 11.60941 0.047175 -0.041057 0.004875
9.28345 8.58661 12.55423 0.008140 -0.000173 -0.013797
10.28894 8.53028 0.05630 -0.050140 -0.045498 -0.016298
11.27936 9.50296 0.08508 0.041011 0.031939 0.009442
11.25193 10.55858 12.64772 -0.061178 -0.042158 -0.012793
10.21402 10.66009 11.72019 0.050270 0.043445 0.004472
9.23340 9.67522 11.66742 -0.038263 -0.049868 -0.006229
12.61088 12.00375 0.42408 -0.029745 -0.018022 -0.001474
0.47954 12.10602 0.79891 0.015492 -0.011741 -0.018742
0.79957 12.50438 2.10299 -0.018507 -0.000775 0.005997
13.23958 12.83438 2.99641 0.017169 -0.010193 -0.030525
11.90572 12.80578 2.56696 -0.013417 0.009968 0.019354
11.58572 12.37743 1.29535 0.018514 -0.006400 -0.020623
12.59022 12.35161 5.29017 -0.054289 -0.067722 -0.000340
12.64472 13.06523 6.57122 -0.019863 -0.016865 -0.000142
0.19317 0.48209 6.50548 0.017223 0.009824 -0.008480
0.67414 0.53529 5.08067 0.057174 0.049949 -0.038936
0.61419 1.17363 7.63870 -0.022956 -0.017104 0.009498
13.31677 0.99863 8.78822 0.041546 0.037476 0.004795
12.15437 0.23331 8.76462 -0.027690 -0.006831 0.010958
11.82055 12.92124 7.67629 0.027286 0.016169 -0.012106
11.46090 0.33755 10.06074 -0.018608 -0.012608 -0.023186
0.04870 1.49342 10.20263 -0.002934 0.005142 -0.022230
11.92867 1.50386 12.21795 -0.035431 -0.004588 -0.002742
10.57880 1.51355 12.61653 0.018700 0.008601 0.019425
10.21561 1.95684 0.41642 -0.012375 -0.013876 -0.026548
11.18827 2.42277 1.30195 0.030800 -0.001574 0.004318
12.53297 2.39442 0.92711 -0.000239 -0.017805 -0.045378
12.90394 1.92595 13.14044 0.030272 0.006562 0.016343
9.79780 3.40847 3.06390 0.006381 -0.003153 -0.028982
8.85033 4.05145 2.26033 -0.002238 -0.000677 0.032109
7.78347 4.73086 2.85345 0.002394 -0.002771 -0.047613
7.65459 4.77202 4.23891 0.015190 -0.020828 0.016403
8.59802 4.11302 5.03969 0.004337 -0.006257 -0.034482
9.65879 3.42980 4.45917 -0.002533 -0.001990 0.030621
5.42514 5.39396 5.40610 -0.072611 -0.077456 -0.025615
5.15269 6.53313 6.35452 -0.039319 -0.010576 0.015325
6.26169 7.38737 6.34459 0.024829 0.013859 -0.013342
7.20226 6.90050 5.31449 0.054311 0.054352 -0.020869
6.41278 8.46679 7.21148 -0.019585 -0.013701 0.002096
5.34432 8.67138 8.07202 0.028491 -0.004178 -0.009094
4.19066 7.88626 8.03255 -0.042281 -0.013071 0.009382
4.06037 6.78297 7.18573 0.030414 0.020225 -0.004450
3.18998 8.50951 8.94357 -0.028658 -0.033945 -0.001265
5.14853 9.76904 9.04731 0.052296 0.042634 0.022615
3.09055 10.79740 10.01809 -0.028279 -0.027971 -0.008796
1.72684 10.94826 9.74593 -0.001560 0.069000 0.034927
1.05936 12.11859 10.09834 -0.004962 -0.079461 -0.025022
1.76493 13.19663 10.63756 0.005189 0.061452 0.030019
3.09478 13.00422 11.02473 0.000855 -0.077770 -0.022896
3.75049 11.80600 10.74018 0.014123 0.063277 0.042870
1.50117 3.64857 10.05611 0.001727 -0.018465 -0.000336
0.10056 3.06761 10.20709 -0.028207 0.002610 0.004530
12.57657 3.62670 9.21848 0.038590 -0.012311 0.025650
12.97834 4.33846 8.14077 -0.027719 0.012735 -0.040552
0.91548 4.53407 7.86413 0.024743 -0.013756 0.003625
1.87079 4.19279 8.75830 -0.020872 -0.017453 0.000407
11.09114 5.89926 7.92898 0.012283 -0.015411 -0.013624
10.88766 7.02467 7.01385 -0.013570 0.014232 0.000549
11.53274 6.74011 5.80181 0.023042 -0.038875 0.004177
12.31884 5.49686 5.98919 -0.030426 0.005339 0.022866
11.41265 7.56390 4.68669 -0.007357 0.014336 -0.004171
10.65602 8.70982 4.90197 0.008741 -0.008991 -0.011507
10.13406 9.04146 6.15360 -0.024104 0.045168 -0.001145
10.20744 8.20779 7.25549 0.008626 -0.032095 0.014929
9.35965 10.28898 6.02942 0.004420 -0.001088 0.013721
10.12517 9.69235 3.92280 0.007303 -0.008492 0.024535
8.64555 11.71787 4.14606 0.015566 -0.028613 0.010319
7.85205 11.60173 3.00174 -0.046901 0.048688 -0.028045
7.05791 12.67267 2.59017 0.032369 -0.038589 0.022913
7.03124 0.38742 3.33855 -0.030495 0.044611 -0.011480
7.87004 0.51601 4.44960 0.038487 -0.013467 0.036030
8.69683 12.92640 4.84980 -0.031927 0.073829 -0.002733
5.58762 1.74318 1.94383 -0.045296 0.035827 -0.026000
4.39830 2.46908 2.04892 0.012997 -0.008449 -0.004686
3.75827 2.87865 0.88324 -0.044450 0.027856 -0.000080
4.28362 2.56148 13.09833 0.024035 -0.018231 -0.017721
5.46900 1.83089 13.01725 -0.032235 0.015783 0.013027
6.13977 1.42904 0.70033 0.025481 -0.016790 -0.010095
12.07946 6.91673 10.95064 0.013777 -0.013700 0.018053
3.41883 8.49809 1.83594 0.001168 0.001381 0.001999
6.19106 2.16406 8.83353 0.004630 0.007917 0.026451
8.42149 7.46414 12.36020 0.021306 0.019949 -0.013939
13.42102 13.04845 4.39452 0.010257 0.013711 0.002240
12.28440 1.08451 10.90253 0.030421 0.039981 0.003566
6.73291 5.64962 4.89520 -0.016123 0.001516 -0.022165
3.79254 9.67536 9.48235 0.000696 -0.019830 0.014654
12.05979 5.06515 7.33424 -0.009493 -0.026825 0.011040
9.33698 10.60166 4.66722 0.004152 0.001146 -0.005374
3.81385 11.10709 6.71855 -0.004031 -0.037776 -0.027902
12.18982 4.90306 12.11351 0.027409 0.027334 0.009684
12.55251 9.01798 10.07173 -0.008587 0.007927 -0.022128
3.11537 6.24853 2.44164 0.010739 -0.017620 0.039872
3.34791 10.49732 0.60417 -0.016979 -0.028851 -0.015870
12.28177 11.50279 12.64021 0.021501 0.006660 0.023665
7.76929 1.06386 10.18336 0.045767 -0.086766 0.037447
4.80480 3.83923 7.97552 -0.035561 0.043849 -0.022403
9.77553 5.76633 13.28122 0.040723 -0.028372 0.034038
6.50364 8.43932 11.40035 -0.039854 0.072397 -0.020637
10.94506 2.79537 2.61485 -0.013861 0.000783 0.029014
11.97799 11.31816 5.04953 0.038934 0.065599 0.007902
1.50342 1.27349 4.57819 -0.064748 -0.069178 0.032724
10.38650 13.34107 10.31114 0.022140 0.012326 0.005064
2.26237 3.72505 11.02697 -0.003618 -0.010388 0.005591
1.23411 1.01554 10.84010 -0.012077 -0.017145 -0.004357
4.72456 4.44368 5.11869 0.071858 0.091638 0.022239
8.19815 7.46052 4.87434 -0.051487 -0.045487 0.020889
2.05093 8.10662 9.15391 0.042723 0.032527 0.011159
5.96209 10.60981 9.38717 -0.058967 -0.057818 -0.031315
6.20362 1.45903 3.14690 0.029012 -0.006965 0.023135
10.53752 5.69267 9.00783 0.004620 0.008414 -0.009702
13.07042 4.93607 5.21230 0.037812 -0.041132 -0.028852
8.80473 10.90637 6.93506 -0.012990 0.016284 -0.001452
10.26703 9.71126 2.71495 0.004106 0.002265 0.006568
1.37359 9.91676 11.91710 -0.025249 -0.021505 -0.016680
1.05631 5.27057 0.46727 0.026256 0.015733 0.019658
5.25348 10.37410 2.41198 -0.012156 -0.015143 -0.002595
5.41141 11.63523 4.54428 -0.008477 -0.016248 0.000372
2.24095 9.21687 6.18950 0.015017 0.020040 0.000913
2.09533 7.94430 4.05919 0.012739 0.021037 0.004334
6.52804 11.58092 6.70032 0.014005 -0.000647 -0.000970
7.51925 0.10538 7.70579 0.003797 -0.028344 -0.006751
3.61094 1.73689 8.49762 -0.011980 0.007718 0.006016
2.61409 13.15743 7.49585 -0.003434 0.029700 0.015555
5.38360 6.20888 9.68828 -0.000883 0.025364 0.001691
8.94776 3.31998 11.85872 0.002283 -0.019536 0.000999
10.30915 7.72033 0.77775 0.015717 0.011991 0.001823
12.05547 9.46051 0.84821 -0.013085 -0.014772 0.001491
10.17215 11.51009 11.04125 -0.008528 -0.017615 -0.004190
8.42923 9.76247 10.93735 0.014538 0.012447 -0.011162
1.27733 11.84948 0.10207 0.002594 -0.002617 -0.001030
1.84185 12.54057 2.42216 -0.002788 -0.003106 -0.013421
11.10823 13.09560 3.25027 -0.004844 0.002798 0.003986
10.54654 12.30433 0.97802 -0.001537 0.004755 0.009944
1.47767 1.83747 7.60838 -0.016140 -0.014590 -0.005566
10.95786 12.25230 7.70743 0.017861 0.014437 0.002496
9.81223 1.13995 11.93982 0.004377 -0.001959 0.005695
9.16806 1.91476 0.71236 -0.003847 0.001858 0.010253
13.29196 2.71497 1.64286 -0.008272 -0.005368 -0.003658
0.49153 1.85789 12.88527 -0.009720 -0.006678 -0.009147
8.98175 4.08999 1.18265 -0.000067 -0.000210 -0.005849
7.06723 5.26486 2.22801 -0.019492 0.012942 0.003133
8.50849 4.16106 6.12710 -0.006463 0.002696 0.006533
10.40738 2.92672 5.07252 0.017548 -0.007926 -0.005965
7.28633 9.11899 7.22022 -0.009684 -0.013904 -0.008777
3.16578 6.16370 7.16780 0.006485 0.017297 0.007474
1.15132 10.14736 9.28906 0.005320 -0.000829 0.002320
13.46105 12.17088 9.93750 -0.010033 0.030453 0.008996
3.59093 0.33594 11.53901 -0.010459 -0.000306 -0.005923
4.79063 11.69146 11.03271 -0.003527 -0.033929 -0.012868
13.23785 3.40025 11.21691 0.012644 0.000351 -0.012137
11.52028 3.45623 9.42088 -0.006307 0.006894 -0.010143
1.19022 5.01295 6.92360 -0.016624 -0.006658 0.004945
2.92253 4.41143 8.58012 0.009860 -0.004353 0.005755
11.84664 7.31696 3.71785 0.010010 -0.022443 -0.008284
9.75737 8.45086 8.21771 -0.014134 0.022494 0.008356
7.82880 10.66370 2.44812 0.007697 -0.011976 0.012336
6.40270 12.55589 1.72843 -0.004589 0.016730 0.001603
7.85760 1.45219 5.00406 -0.009828 0.006888 -0.016777
9.32771 13.02318 5.73101 0.005503 -0.021778 -0.002557
4.01078 2.71452 3.03853 -0.008212 0.011249 0.001508
2.83778 3.45840 0.96036 -0.015741 0.017844 -0.000506
5.88676 1.55529 12.04925 0.011853 -0.008427 -0.007770
7.07659 0.87982 0.62310 0.017139 -0.008664 0.001618
11.29444 6.66201 10.34225 0.011167 0.014975 -0.002041
3.76625 2.88666 12.19804 -0.015653 0.001563 0.004171
-----------------------------------------------------------------------------------
total drift: -0.047049 -0.051990 0.034405
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5025654497 eV
energy without entropy= -1428.5505911653 energy(sigma->0) = -1428.51857402
d Force = 0.4458348E-03[-0.388E-04, 0.930E-03] d Energy = 0.4401193E-03 0.572E-05
d Force = 0.1330480E+01[ 0.133E+01, 0.133E+01] d Ewald = 0.1330481E+01-0.667E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.1631542E-03 (-0.1022128E+00)
number of electron 692.0000047 magnetization
augmentation part 29.5141975 magnetization
free energy = -0.142850273268E+04 energy without entropy= -0.142855049830E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) :-0.2068114E-02 (-0.2921044E-02)
number of electron 692.0000047 magnetization
augmentation part 29.5140315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8848
0.8848
free energy = -0.142850480080E+04 energy without entropy= -0.142855319998E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.2993499E-03 (-0.1050152E-03)
number of electron 692.0000047 magnetization
augmentation part 29.5146032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
0.9605 1.5901
free energy = -0.142850450145E+04 energy without entropy= -0.142855281750E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.1831291E-04 (-0.7507458E-04)
number of electron 692.0000047 magnetization
augmentation part 29.5149952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2330
2.0564 0.8213 0.8213
free energy = -0.142850448314E+04 energy without entropy= -0.142855322550E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1748544E-05 (-0.1681556E-04)
number of electron 692.0000047 magnetization
augmentation part 29.5146229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2262
2.2851 0.9847 0.9847 0.6504
free energy = -0.142850448488E+04 energy without entropy= -0.142855318226E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) : 0.1382592E-05 (-0.3584361E-05)
number of electron 692.0000047 magnetization
augmentation part 29.5146229 magnetization
free energy = -0.142850448350E+04 energy without entropy= -0.142855329680E+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 -57.1311 2 -55.2150 3 -55.2351 4 -57.1492 5 -55.0769
6 -55.2830 7 -55.2989 8 -55.1823 9 -57.2208 10 -57.2444
11 -55.3416 12 -54.4220 13 -54.3030 14 -55.8567 15 -54.3588
16 -54.4722 17 -55.6706 18 -54.2493 19 -54.3485 20 -55.3971
21 -54.4046 22 -54.2408 23 -57.4137 24 -55.5267 25 -55.5226
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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 -3814.24673 77.83202 -2975.22457 -204.72441 2253.95172 1104.39492
Hartree 5995.76651 9650.76688 6521.49349 -334.48283 1151.36436 200.87518
E(xc) -2772.78774 -2774.66886 -2772.41676 1.06822 5.78099 4.85876
Local -10816.18477-18455.34205-12238.99039 567.43637 -3334.28060 -1226.74973
n-local -1260.32479 -1259.12737 -1258.10650 -7.94894 0.09390 -4.99154
augment 137.03556 139.32637 140.80236 -0.39490 2.27333 0.24969
Kinetic 11611.59664 11706.10112 11664.22707 -21.35139 -81.47320 -75.52396
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8462431 -14.8128060 -17.9162248 -0.3978827 -2.2894945 3.1133241
in kB -12.3527542 -9.7090413 -11.7431745 -0.2607919 -1.5006473 2.0406256
external PRESSURE = -11.2683233 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 0.033676850 0.000000000 0.074235440 -0.000185589 0.000000000
0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440 0.000000000
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length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.891E+01 0.502E+01 0.604E+02 -.293E-12 0.103E-11 -.142E-13 -.894E+01 -.507E+01 -.604E+02 -.129E-01 0.426E-02 -.120E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61872 6.02546 11.86846 0.001958 -0.014695 0.011494
0.31513 6.68965 12.46713 -0.020508 0.022733 -0.024395
0.40241 7.96329 11.88734 0.039313 0.047820 0.014371
12.79374 8.11227 10.85596 0.008880 0.002271 0.001039
1.32686 8.90764 12.32275 -0.010690 -0.002016 -0.009243
2.13938 8.49411 13.37149 0.020721 -0.014063 0.032717
2.06437 7.21166 0.46277 -0.030713 -0.044396 -0.018131
1.15612 6.25808 0.01588 0.016768 0.006905 0.017915
2.91585 7.17977 1.67831 0.015108 -0.004287 0.028429
3.03710 9.32313 0.74256 -0.007725 0.010763 -0.011329
3.68256 9.07524 3.10932 0.025875 0.026351 -0.001557
4.61666 10.10094 3.25128 -0.026560 -0.040330 -0.031400
4.70188 10.81205 4.44857 0.018534 0.024154 0.008167
3.84929 10.47824 5.49822 -0.021503 -0.011889 0.007110
2.91982 9.43760 5.36467 0.024959 0.041154 0.024015
2.83750 8.73766 4.17526 -0.019894 -0.018102 -0.010550
4.49744 12.28185 7.01678 0.046359 -0.029150 -0.022649
5.88609 12.38475 7.04653 -0.000770 0.055779 0.025749
6.43535 0.04491 7.61950 0.004284 -0.043711 -0.013727
5.62712 1.05235 8.14714 -0.029638 0.042155 0.028688
4.23353 0.95636 8.07248 0.016088 -0.041969 -0.015881
3.69179 13.30359 7.50348 -0.005148 0.068831 0.035662
7.18833 2.07739 9.84316 0.013467 -0.073832 0.012068
7.30840 3.44776 10.41391 0.031089 0.021612 0.037072
6.34828 4.26247 9.80534 0.002151 0.011310 0.004648
5.65991 3.46576 8.76553 -0.025230 -0.010217 -0.027235
6.14585 5.59356 10.15986 0.032237 0.000455 0.018103
7.02240 6.07779 11.12522 -0.030381 -0.004148 -0.036025
8.00216 5.27104 11.70966 0.001186 -0.001926 -0.012574
8.16959 3.92573 11.39785 -0.018679 0.007945 -0.013130
8.85799 6.12570 12.56273 0.035476 0.007413 0.024352
7.21674 7.47219 11.60867 0.000148 0.041512 0.001635
9.28409 8.58685 12.55367 -0.019752 -0.022593 -0.018811
10.28835 8.52955 0.05589 0.025069 0.024409 -0.006228
11.27993 9.50324 0.08527 -0.051153 -0.050187 -0.001445
11.25054 10.55732 12.64774 0.009331 0.011348 0.002842
10.21474 10.66061 11.72018 -0.046068 -0.036557 -0.013272
9.23295 9.67459 11.66687 0.031716 0.019877 0.000650
12.61019 12.00310 0.42391 0.017015 -0.021802 -0.010293
0.47979 12.10547 0.79808 -0.014464 -0.001363 0.011985
0.79915 12.50423 2.10286 0.013900 -0.013381 -0.034004
13.23974 12.83417 2.99586 -0.015549 0.001276 0.008635
11.90527 12.80612 2.56769 0.007821 -0.004910 -0.026215
11.58616 12.37751 1.29524 -0.011737 0.004112 0.016818
12.59060 12.35207 5.29020 0.001800 0.034764 0.023237
12.64486 13.06536 6.57142 0.011354 -0.000619 -0.032222
0.19311 0.48196 6.50526 -0.004521 -0.013913 -0.014852
0.67358 0.53464 5.08047 -0.042538 -0.038762 0.031548
0.61301 1.17246 7.63850 0.022422 0.016984 0.002378
13.31707 0.99876 8.78775 -0.016457 0.015002 0.034984
12.15416 0.23339 8.76463 0.021945 0.027594 0.009672
11.82198 12.92236 7.67610 -0.019274 -0.013403 0.004762
11.46183 0.33843 10.06031 -0.027268 -0.018013 -0.015193
0.04736 1.49354 10.20186 0.036263 0.016828 -0.004233
11.92804 1.50364 12.21787 0.032092 0.014540 0.006989
10.57937 1.51383 12.61729 -0.021428 -0.010448 -0.018835
10.21531 1.95671 0.41630 0.011044 0.002740 0.012832
11.18887 2.42251 1.30173 -0.012591 -0.009971 -0.000629
12.53268 2.39388 0.92598 0.035297 0.001547 0.001284
12.90441 1.92586 13.14028 -0.002824 -0.010142 -0.020478
9.79849 3.40794 3.06318 -0.011258 0.005622 0.045901
8.85015 4.05147 2.26081 0.010177 -0.003743 -0.027149
7.78273 4.73125 2.85239 0.008101 -0.010213 0.012766
7.65428 4.77180 4.23908 0.004897 -0.008341 -0.041672
8.59799 4.11279 5.03917 0.006167 -0.007025 0.016449
9.65932 3.42926 4.45988 0.006986 -0.004502 -0.027514
5.42528 5.39443 5.40589 0.029893 0.084901 0.031206
5.15225 6.53344 6.35506 0.026490 -0.006565 -0.023787
6.26163 7.38741 6.34430 -0.006731 -0.019074 -0.021376
7.20145 6.90044 5.31397 -0.036604 -0.003806 0.023991
6.41175 8.46575 7.21115 0.027360 0.011526 -0.002608
5.34496 8.67056 8.07171 -0.041949 -0.004281 0.024364
4.19048 7.88642 8.03250 -0.004728 0.012736 0.018881
4.06161 6.78410 7.18580 -0.035086 -0.010939 0.005203
3.19086 8.51004 8.94397 0.016213 -0.025144 -0.013119
5.14812 9.76772 9.04726 -0.024395 -0.033549 -0.017135
3.09023 10.79635 10.01822 0.013610 0.043325 0.035308
1.72700 10.95014 9.74700 0.001898 -0.061021 -0.020559
1.05892 12.11783 10.09822 -0.003595 0.062831 0.030829
1.76450 13.19784 10.63845 -0.022524 -0.048316 -0.021831
3.09437 13.00215 11.02421 -0.007925 0.054548 0.025524
3.75085 11.80623 10.74076 0.001804 -0.049827 -0.009528
1.50132 3.64740 10.05588 -0.008876 -0.010393 0.012615
0.10024 3.06740 10.20705 -0.005449 0.004871 0.008686
12.57746 3.62688 9.21901 0.010865 0.007166 -0.017997
12.97848 4.33793 8.13983 -0.017616 -0.011524 0.009698
0.91601 4.53339 7.86447 -0.022235 -0.000187 -0.031235
1.87034 4.19218 8.75843 0.025833 -0.025735 0.016852
11.09088 5.89886 7.92849 0.006332 -0.008681 0.008900
10.88699 7.02526 7.01405 0.025227 -0.042353 -0.019207
11.53309 6.73908 5.80208 0.009265 -0.001912 -0.010284
12.31915 5.49579 5.98907 0.014117 -0.034013 -0.022693
11.41318 7.56339 4.68650 -0.000194 -0.009322 0.000754
10.65652 8.70910 4.90173 -0.020859 0.029654 0.018368
10.13376 9.04251 6.15350 -0.004430 -0.008204 0.022402
10.20697 8.20796 7.25596 -0.004055 0.008844 -0.002462
9.35898 10.28982 6.03028 0.016628 -0.005677 -0.008332
10.12535 9.69211 3.92314 0.011354 -0.005619 0.001432
8.64584 11.71746 4.14633 -0.018782 0.027611 -0.010734
7.85138 11.60241 3.00149 0.017487 -0.026911 0.013956
7.05847 12.67233 2.59080 -0.036081 0.047686 -0.013872
7.03064 0.38880 3.33833 0.018352 -0.012034 0.018435
7.87065 0.51597 4.45010 -0.032787 0.055118 -0.011855
8.69629 12.92744 4.84971 0.023422 -0.019278 0.016515
5.58678 1.74386 1.94335 0.016201 0.000568 -0.030951
4.39792 2.46926 2.04882 -0.035415 0.024277 -0.009274
3.75640 2.87982 0.88325 0.015660 -0.009603 -0.017860
4.28363 2.56132 13.09790 -0.030812 0.015252 0.015769
5.46870 1.83090 13.01728 0.019731 -0.016595 -0.000324
6.14114 1.42812 0.70009 -0.028209 0.017671 -0.000916
12.08020 6.91731 10.95080 -0.004905 -0.022674 0.008031
3.41871 8.49754 1.83615 -0.007883 0.001283 -0.014291
6.19079 2.16411 8.83440 0.005702 -0.013837 0.009821
8.42214 7.46477 12.35910 0.008873 -0.004353 -0.009350
13.42103 13.04845 4.39435 0.008071 0.008342 -0.006118
12.28458 1.08562 10.90230 0.010568 0.024332 -0.005088
6.73204 5.65017 4.89395 0.005435 -0.006107 -0.010481
3.79267 9.67460 9.48335 -0.004145 -0.024045 0.000664
12.05972 5.06366 7.33363 -0.029542 -0.000064 0.006966
9.33701 10.60200 4.66764 0.010349 -0.010400 -0.005767
3.81490 11.10723 6.71803 -0.007290 0.003466 0.015142
12.19125 4.90447 12.11406 0.014154 0.005069 0.008393
12.55195 9.01790 10.07076 -0.003018 0.010430 -0.015599
3.11589 6.24855 2.44307 -0.001799 0.002937 0.011449
3.34697 10.49590 0.60334 -0.007797 -0.012999 -0.012838
12.28115 11.50127 12.64060 0.025468 0.019933 0.021235
7.77073 1.06114 10.18478 -0.060450 0.092392 -0.027320
4.80360 3.84111 7.97493 0.054051 -0.007721 0.054785
9.77666 5.76488 13.28227 -0.062411 0.022009 -0.048007
6.50207 8.44199 11.39941 0.051482 -0.050036 0.005814
10.94589 2.79456 2.61507 -0.021496 0.007946 0.011748
11.97955 11.32059 5.04948 -0.052049 -0.081759 -0.019658
1.50129 1.27101 4.57904 0.079104 0.061808 -0.049317
10.38810 13.34189 10.31133 -0.014550 -0.004197 0.011475
2.26200 3.72461 11.02719 -0.002465 -0.012948 -0.001339
1.23290 1.01531 10.83969 0.007915 0.005679 0.013284
4.72701 4.44636 5.11907 -0.083039 -0.107344 -0.033078
8.19637 7.45849 4.87494 0.083491 0.040959 -0.033366
2.05277 8.10819 9.15455 -0.052766 -0.009487 0.021732
5.95950 10.60771 9.38603 0.069167 0.066891 0.019186
6.20378 1.46021 3.14736 0.009916 -0.000241 -0.002607
10.53742 5.69328 9.00785 0.017755 0.000543 -0.028440
13.07169 4.93430 5.21159 -0.022340 0.008490 0.028386
8.80377 10.90766 6.93547 -0.007135 0.005997 -0.004893
10.26745 9.71117 2.71502 -0.002835 0.005212 0.030364
1.37254 9.91586 11.91641 -0.020188 -0.015670 -0.014873
1.05742 5.27129 0.46807 0.019650 -0.004722 0.025288
5.25252 10.37314 2.41222 0.006457 -0.002536 -0.018234
5.41004 11.63336 4.54425 0.001757 -0.007096 -0.005358
2.24188 9.21791 6.18934 -0.006417 0.007997 0.017377
2.09678 7.94616 4.05938 0.005023 0.014600 0.008072
6.52939 11.58017 6.69997 0.016426 -0.016164 -0.007910
7.51926 0.10395 7.70543 -0.004304 -0.016257 -0.000399
3.60970 1.73793 8.49826 -0.011627 0.015233 0.010773
2.61427 13.15900 7.49667 0.007579 0.016216 0.008653
5.38290 6.21057 9.68791 0.008816 0.014372 0.006410
8.94860 3.31855 11.85923 -0.007533 -0.007709 -0.003650
10.30999 7.72104 0.77782 0.005648 -0.011787 0.011838
12.05477 9.45976 0.84827 0.010543 -0.008627 0.018289
10.17159 11.50928 11.04089 0.000700 0.006092 -0.013711
8.42978 9.76311 10.93671 -0.001037 0.005975 -0.020472
1.27787 11.84929 0.10175 0.003969 -0.005206 -0.005771
1.84197 12.54042 2.42160 -0.015606 -0.002991 -0.013645
11.10770 13.09584 3.25068 -0.006528 0.004271 0.006531
10.54672 12.30456 0.97855 -0.000805 0.003584 0.006931
1.47599 1.83609 7.60817 0.000966 -0.001671 -0.006370
10.95983 12.25386 7.70756 -0.002409 -0.002242 0.000538
9.81282 1.14002 11.94038 0.005979 0.000091 0.007872
9.16800 1.91484 0.71276 -0.006616 0.000419 0.007773
13.29140 2.71467 1.64255 -0.013841 -0.009280 -0.013175
0.49151 1.85755 12.88474 0.002263 -0.005739 -0.010362
8.98184 4.08997 1.18217 -0.003203 -0.001084 0.024276
7.06574 5.26590 2.22774 -0.006339 0.003229 0.005453
8.50814 4.16122 6.12757 -0.003618 0.000947 -0.025644
10.40893 2.92588 5.07268 0.000631 0.002489 -0.010369
7.28482 9.11763 7.21987 0.007906 -0.001089 -0.008605
3.16702 6.16517 7.16818 -0.002250 0.009364 0.005421
1.15227 10.14802 9.28960 0.009645 0.017038 0.010636
13.46059 12.17246 9.93796 -0.009649 0.014514 0.004087
3.58996 0.33548 11.53836 -0.014652 -0.021782 -0.015458
4.79092 11.68971 11.03221 0.000161 -0.020697 -0.004642
13.23822 3.40047 11.21681 0.010420 -0.001477 -0.007471
11.52082 3.45665 9.42021 -0.004587 0.005157 -0.005120
1.18922 5.01258 6.92387 -0.003110 -0.003801 0.001402
2.92227 4.41100 8.58053 0.004742 -0.004158 0.006036
11.84713 7.31594 3.71713 0.002397 -0.016410 0.008776
9.75663 8.45187 8.21844 -0.005876 0.014259 -0.006551
7.82918 10.66308 2.44871 0.000886 0.010594 0.015548
6.40257 12.55676 1.72861 0.008202 0.011148 0.015854
7.85703 1.45308 5.00345 -0.002094 -0.002191 -0.012741
9.32807 13.02210 5.73100 -0.004408 -0.011300 -0.010595
4.01019 2.71518 3.03905 0.004485 0.002980 -0.018857
2.83597 3.45995 0.96048 -0.007583 0.011840 -0.003048
5.88753 1.55478 12.04868 -0.007353 0.002693 0.019824
7.07846 0.87876 0.62307 -0.001909 0.002619 0.003297
11.29520 6.66288 10.34230 0.010518 0.008033 0.001163
3.76505 2.88698 12.19769 0.002109 -0.008780 0.016144
-----------------------------------------------------------------------------------
total drift: -0.038406 -0.046325 0.044210
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5044835022 eV
energy without entropy= -1428.5532967956 energy(sigma->0) = -1428.52075460
d Force = 0.1893505E-02[-0.437E-02, 0.816E-02] d Energy = 0.1918053E-02-0.245E-04
d Force =-0.4539253E+01[-0.457E+01,-0.451E+01] d Ewald =-0.4539251E+01-0.226E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001918 1 .order -0.001894 -0.008156 0.004369
(g-gl).g = 0.188E-01 g.g = 0.190E-01 gl.gl = 0.182E-01
g(Force) = 0.190E-01 g(Stress)= 0.000E+00 ortho = 0.212E-03
gamma = 1.03548
trial = 0.42406
opt step = 0.27614 (harmonic = 0.27614) maximal distance =0.00174453
next E = -1428.505221 (d E = -0.00266)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.5282414E-03 (-0.1238644E-01)
number of electron 692.0000045 magnetization
augmentation part 29.5136834 magnetization
free energy = -0.142850501313E+04 energy without entropy= -0.142855398305E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) :-0.2485301E-03 (-0.3534707E-03)
number of electron 692.0000045 magnetization
augmentation part 29.5138193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8648
0.8648
free energy = -0.142850526166E+04 energy without entropy= -0.142855404338E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.3668093E-04 (-0.1230965E-04)
number of electron 692.0000045 magnetization
augmentation part 29.5135833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2538
0.9575 1.5501
free energy = -0.142850522498E+04 energy without entropy= -0.142855407397E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.1743014E-05 (-0.8838838E-05)
number of electron 692.0000045 magnetization
augmentation part 29.5135833 magnetization
free energy = -0.142850522323E+04 energy without entropy= -0.142855398945E+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 -57.1313 2 -55.2154 3 -55.2349 4 -57.1493 5 -55.0769
6 -55.2832 7 -55.2983 8 -55.1821 9 -57.2208 10 -57.2435
11 -55.3432 12 -54.4236 13 -54.3054 14 -55.8573 15 -54.3607
16 -54.4743 17 -55.6684 18 -54.2460 19 -54.3458 20 -55.3941
21 -54.4010 22 -54.2377 23 -57.4121 24 -55.5242 25 -55.5204
26 -57.4551 27 -55.4211 28 -55.5294 29 -55.4940 30 -55.3408
31 -57.3859 32 -57.4359 33 -55.3066 34 -54.1087 35 -54.0576
36 -55.4148 37 -53.8657 38 -54.1293 39 -55.5601 40 -54.1282
41 -54.2943 42 -55.2411 43 -54.2532 44 -54.1119 45 -57.2891
46 -55.3167 47 -55.3975 48 -57.2856 49 -55.2667 50 -55.4671
51 -55.2389 52 -55.1864 53 -56.9287 54 -57.4758 55 -55.3615
56 -54.1938 57 -54.2819 58 -55.6869 59 -54.1641 60 -54.2609
61 -55.9669 62 -54.3708 63 -54.5461 64 -55.3879 65 -54.6550
66 -54.4983 67 -57.2000 68 -55.3720 69 -55.3749 70 -57.2650
71 -55.2191 72 -55.3186 73 -55.3637 74 -55.2968 75 -57.3044
76 -57.1555 77 -55.2868 78 -54.1503 79 -54.2040 80 -55.7297
81 -54.1154 82 -54.1676 83 -56.4392 84 -55.0071 85 -55.0042
86 -56.0170 87 -55.1635 88 -54.6036 89 -57.8534 90 -55.5830
91 -55.5874 92 -57.6951 93 -55.3962 94 -55.4231 95 -55.4055
96 -55.3855 97 -57.3328 98 -57.2781 99 -55.4291 100 -54.5300
101 -54.4197 102 -55.8477 103 -54.2990 104 -54.5057 105 -55.4476
106 -53.7752 107 -53.8382 108 -53.6403 109 -53.9697 110 -54.0359
111 -70.2562 112 -70.5983 113 -70.8882 114 -70.8470 115 -70.6750
116 -70.5554 117 -70.5845 118 -70.6829 119 -71.1674 120 -70.7884
121 -77.2480 122 -75.8242 123 -75.7930 124 -75.9235 125 -75.9782
126 -76.8379 127 -76.0842 128 -76.1752 129 -76.1260 130 -76.1393
131 -77.2960 132 -76.0661 133 -75.9218 134 -75.5097 135 -75.7429
136 -77.1787 137 -75.8321 138 -76.0017 139 -75.9928 140 -75.8642
141 -77.1262 142 -76.6790 143 -76.4225 144 -76.0538 145 -75.9724
146 -37.9314 147 -38.0874 148 -37.6057 149 -37.6183 150 -37.7397
151 -37.7469 152 -37.4686 153 -37.4921 154 -37.7366 155 -37.6371
156 -38.3922 157 -38.1977 158 -37.2648 159 -37.3946 160 -36.9346
161 -37.2625 162 -37.3155 163 -37.4027 164 -37.5619 165 -37.4230
166 -38.2698 167 -38.1012 168 -37.2348 169 -37.7079 170 -37.3933
171 -37.4203 172 -37.6054 173 -37.7109 174 -38.0199 175 -37.8540
176 -38.1655 177 -38.2464 178 -37.2513 179 -37.6642 180 -37.3513
181 -37.1820 182 -37.8488 183 -38.0965 184 -38.1666 185 -37.7293
186 -38.3193 187 -38.3551 188 -37.6902 189 -37.7327 190 -37.5843
191 -37.8029 192 -36.8726 193 -37.0324 194 -37.3247 195 -37.5659
196 -39.8366 197 -36.8012
E-fermi : -0.3741 XC(G=0): -7.3702 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9678 2.00000
2 -22.6750 2.00000
3 -22.6376 2.00000
4 -22.6250 2.00000
5 -22.6001 2.00000
6 -22.5677 2.00000
7 -22.5460 2.00000
8 -22.5222 2.00000
9 -22.4404 2.00000
10 -22.4262 2.00000
11 -22.3897 2.00000
12 -22.3736 2.00000
13 -22.3378 2.00000
14 -22.2493 2.00000
15 -22.2036 2.00000
16 -22.0813 2.00000
17 -22.0631 2.00000
18 -21.9624 2.00000
19 -21.9117 2.00000
20 -21.8711 2.00000
21 -21.8639 2.00000
22 -21.8461 2.00000
23 -21.7787 2.00000
24 -21.7191 2.00000
25 -21.4779 2.00000
26 -20.2647 2.00000
27 -19.9161 2.00000
28 -19.8759 2.00000
29 -19.8462 2.00000
30 -19.7578 2.00000
31 -19.7195 2.00000
32 -19.7050 2.00000
33 -19.6962 2.00000
34 -19.6507 2.00000
35 -19.3616 2.00000
36 -18.1577 2.00000
37 -18.0709 2.00000
38 -17.9561 2.00000
39 -17.9258 2.00000
40 -17.7255 2.00000
41 -17.2701 2.00000
42 -17.1163 2.00000
43 -17.0931 2.00000
44 -16.9613 2.00000
45 -16.8813 2.00000
46 -16.8247 2.00000
47 -16.7478 2.00000
48 -16.6701 2.00000
49 -16.5673 2.00000
50 -16.3875 2.00000
51 -16.0055 2.00000
52 -15.9311 2.00000
53 -15.8432 2.00000
54 -15.7341 2.00000
55 -15.6002 2.00000
56 -15.3458 2.00000
57 -15.2712 2.00000
58 -15.2216 2.00000
59 -15.0629 2.00000
60 -14.9826 2.00000
61 -14.9667 2.00000
62 -14.7648 2.00000
63 -14.7339 2.00000
64 -14.7006 2.00000
65 -14.4052 2.00000
66 -14.3267 2.00000
67 -14.2761 2.00000
68 -14.2031 2.00000
69 -14.1781 2.00000
70 -14.1529 2.00000
71 -14.0637 2.00000
72 -14.0133 2.00000
73 -13.9642 2.00000
74 -13.9546 2.00000
75 -13.9005 2.00000
76 -13.8381 2.00000
77 -13.6935 2.00000
78 -13.6269 2.00000
79 -13.4726 2.00000
80 -13.3608 2.00000
81 -13.0231 2.00000
82 -12.8985 2.00000
83 -12.8771 2.00000
84 -12.7566 2.00000
85 -12.6397 2.00000
86 -12.5465 2.00000
87 -12.5322 2.00000
88 -12.4799 2.00000
89 -12.4258 2.00000
90 -12.2674 2.00000
91 -12.1556 2.00000
92 -11.9906 2.00000
93 -11.9326 2.00000
94 -11.7171 2.00000
95 -11.6969 2.00000
96 -11.5981 2.00000
97 -11.4474 2.00000
98 -11.4294 2.00000
99 -11.3042 2.00000
100 -11.1792 2.00000
101 -11.1518 2.00000
102 -11.0511 2.00000
103 -11.0243 2.00000
104 -10.9801 2.00000
105 -10.9531 2.00000
106 -10.8790 2.00000
107 -10.8193 2.00000
108 -10.6684 2.00000
109 -10.6289 2.00000
110 -10.5497 2.00000
111 -10.5289 2.00000
112 -10.5067 2.00000
113 -10.3980 2.00000
114 -10.3550 2.00000
115 -10.3130 2.00000
116 -10.2533 2.00000
117 -10.2476 2.00000
118 -10.1783 2.00000
119 -10.1657 2.00000
120 -10.0786 2.00000
121 -10.0352 2.00000
122 -9.9831 2.00000
123 -9.8966 2.00000
124 -9.7803 2.00000
125 -9.6907 2.00000
126 -9.5526 2.00000
127 -9.4526 2.00000
128 -9.3972 2.00000
129 -9.3064 2.00000
130 -9.1944 2.00000
131 -9.1570 2.00000
132 -9.0975 2.00000
133 -9.0770 2.00000
134 -9.0238 2.00000
135 -8.9247 2.00000
136 -8.8400 2.00000
137 -8.7982 2.00000
138 -8.7822 2.00000
139 -8.7603 2.00000
140 -8.6844 2.00000
141 -8.6739 2.00000
142 -8.4431 2.00000
143 -8.3824 2.00000
144 -8.3276 2.00000
145 -8.2621 2.00000
146 -8.1230 2.00000
147 -8.0852 2.00000
148 -8.0554 2.00000
149 -7.9929 2.00000
150 -7.8875 2.00000
151 -7.8404 2.00000
152 -7.8190 2.00000
153 -7.7771 2.00000
154 -7.7674 2.00000
155 -7.6921 2.00000
156 -7.6462 2.00000
157 -7.6028 2.00000
158 -7.5482 2.00000
159 -7.5074 2.00000
160 -7.4019 2.00000
161 -7.3702 2.00000
162 -7.3231 2.00000
163 -7.2784 2.00000
164 -7.1936 2.00000
165 -7.1762 2.00000
166 -7.1384 2.00000
167 -7.1179 2.00000
168 -7.1025 2.00000
169 -7.0963 2.00000
170 -7.0830 2.00000
171 -7.0300 2.00000
172 -7.0092 2.00000
173 -6.9960 2.00000
174 -6.9820 2.00000
175 -6.9433 2.00000
176 -6.9137 2.00000
177 -6.8894 2.00000
178 -6.8647 2.00000
179 -6.8306 2.00000
180 -6.7981 2.00000
181 -6.7894 2.00000
182 -6.7729 2.00000
183 -6.7234 2.00000
184 -6.7159 2.00000
185 -6.6686 2.00000
186 -6.6641 2.00000
187 -6.6399 2.00000
188 -6.6168 2.00000
189 -6.5684 2.00000
190 -6.5500 2.00000
191 -6.5015 2.00000
192 -6.4564 2.00000
193 -6.4381 2.00000
194 -6.4184 2.00000
195 -6.3768 2.00000
196 -6.3591 2.00000
197 -6.3534 2.00000
198 -6.3348 2.00000
199 -6.3150 2.00000
200 -6.2688 2.00000
201 -6.2491 2.00000
202 -6.2064 2.00000
203 -6.1721 2.00000
204 -6.1572 2.00000
205 -6.1252 2.00000
206 -6.1029 2.00000
207 -6.0875 2.00000
208 -6.0725 2.00000
209 -6.0264 2.00000
210 -6.0080 2.00000
211 -5.9816 2.00000
212 -5.9730 2.00000
213 -5.9268 2.00000
214 -5.9182 2.00000
215 -5.8931 2.00000
216 -5.8861 2.00000
217 -5.8677 2.00000
218 -5.8464 2.00000
219 -5.8299 2.00000
220 -5.8034 2.00000
221 -5.7771 2.00000
222 -5.7479 2.00000
223 -5.7310 2.00000
224 -5.6877 2.00000
225 -5.6681 2.00000
226 -5.6571 2.00000
227 -5.6136 2.00000
228 -5.5939 2.00000
229 -5.5513 2.00000
230 -5.5277 2.00000
231 -5.5082 2.00000
232 -5.4955 2.00000
233 -5.4927 2.00000
234 -5.4369 2.00000
235 -5.4260 2.00000
236 -5.3748 2.00000
237 -5.3548 2.00000
238 -5.3325 2.00000
239 -5.3029 2.00000
240 -5.2832 2.00000
241 -5.2603 2.00000
242 -5.2295 2.00000
243 -5.2160 2.00000
244 -5.1830 2.00000
245 -5.1639 2.00000
246 -5.1522 2.00000
247 -5.0939 2.00000
248 -5.0823 2.00000
249 -5.0681 2.00000
250 -5.0570 2.00000
251 -5.0325 2.00000
252 -4.9873 2.00000
253 -4.9540 2.00000
254 -4.9435 2.00000
255 -4.9131 2.00000
256 -4.8919 2.00000
257 -4.8298 2.00000
258 -4.8188 2.00000
259 -4.7966 2.00000
260 -4.7618 2.00000
261 -4.7476 2.00000
262 -4.7131 2.00000
263 -4.6703 2.00000
264 -4.6202 2.00000
265 -4.6030 2.00000
266 -4.5371 2.00000
267 -4.4663 2.00000
268 -4.3772 2.00000
269 -4.3259 2.00000
270 -4.2911 2.00000
271 -4.2668 2.00000
272 -4.1304 2.00000
273 -4.1204 2.00000
274 -4.0873 2.00000
275 -4.0614 2.00000
276 -3.9712 2.00000
277 -3.9676 2.00000
278 -3.8451 2.00000
279 -3.7915 2.00000
280 -3.6848 2.00000
281 -3.5827 2.00000
282 -3.5440 2.00000
283 -3.4329 2.00000
284 -3.4176 2.00000
285 -3.4035 2.00000
286 -3.3878 2.00000
287 -3.2535 2.00000
288 -3.1128 2.00000
289 -3.0390 2.00000
290 -2.9652 2.00000
291 -2.9145 2.00000
292 -2.8831 2.00000
293 -2.8482 2.00000
294 -2.8451 2.00000
295 -2.8303 2.00000
296 -2.7922 2.00000
297 -2.7607 2.00000
298 -2.7321 2.00000
299 -2.7183 2.00000
300 -2.6567 2.00000
301 -2.6109 2.00000
302 -2.6066 2.00000
303 -2.5792 2.00000
304 -2.5383 2.00000
305 -2.4919 2.00000
306 -2.4725 2.00000
307 -2.4521 2.00000
308 -2.3670 2.00000
309 -2.3542 2.00000
310 -2.3495 2.00000
311 -2.3308 2.00000
312 -2.2994 2.00000
313 -2.2765 2.00000
314 -2.2652 2.00000
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316 -2.1979 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
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total augmentation occupancy for first ion, spin component: 1
9.115 -4.351 -0.450 -0.031 -0.316 -0.105 -0.003 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3814.49308 77.76073 -2976.49661 -202.87672 2253.43634 1105.85630
Hartree 5995.61800 9650.72744 6520.28457 -333.80964 1150.83741 201.25588
E(xc) -2772.76762 -2774.64845 -2772.39789 1.07786 5.78184 4.86258
Local -10815.89610-18455.29539-12236.44221 565.15432 -3333.21259 -1228.33999
n-local -1260.27785 -1259.08260 -1258.09618 -7.82576 0.11055 -4.99965
augment 137.03441 139.32436 140.80004 -0.40345 2.27338 0.24688
Kinetic 11611.40917 11705.92493 11664.21600 -22.28717 -81.56200 -75.63542
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.0739942 -14.9899023 -17.8331815 -0.9705505 -2.3350648 3.2465846
in kB -12.5020335 -9.8251189 -11.6887439 -0.6361465 -1.5305162 2.1279711
external PRESSURE = -11.3386321 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 0.033676850 0.000000000 0.074235440 -0.000185589 0.000000000
0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.895E+01 0.494E+01 0.605E+02 -.128E-11 0.462E-13 0.171E-12 -.896E+01 -.499E+01 -.604E+02 -.183E-01 0.412E-02 -.201E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61833 6.02503 11.86834 0.002125 -0.007937 0.007404
0.31469 6.68960 12.46667 0.001888 0.021828 -0.003654
0.40286 7.96358 11.88739 0.013637 0.024016 0.004666
12.79388 8.11213 10.85610 0.006842 0.005666 -0.001115
1.32695 8.90782 12.32276 0.008319 0.001641 0.008058
2.13973 8.49425 13.37189 0.000164 -0.012876 0.007756
2.06410 7.21140 0.46244 -0.011302 -0.021631 -0.005007
1.15602 6.25809 0.01567 -0.001862 -0.005415 0.006302
2.91581 7.17974 1.67807 0.011260 0.003420 0.020807
3.03730 9.32357 0.74276 -0.007225 0.004585 -0.010896
3.68272 9.07546 3.10949 0.008264 0.007669 -0.004757
4.61676 10.10098 3.25126 -0.014290 -0.021059 -0.019039
4.70235 10.81257 4.44880 0.001909 0.002122 -0.002656
3.84911 10.47783 5.49797 -0.002904 0.012395 0.017780
2.91982 9.43746 5.36467 0.007723 0.019605 0.013872
2.83703 8.73705 4.17509 -0.002216 0.004513 -0.001195
4.49729 12.28123 7.01656 0.033227 0.012873 -0.003868
5.88586 12.38543 7.04683 0.000701 0.009730 0.004384
6.43549 0.04480 7.61931 -0.003713 -0.006337 0.005654
5.62707 1.05264 8.14711 -0.012638 0.015838 0.015915
4.23374 0.95573 8.07206 0.009172 -0.005880 0.003738
3.69154 13.30374 7.50349 0.007161 0.024508 0.014360
7.18835 2.07759 9.84311 -0.013819 -0.026633 -0.004982
7.30848 3.44792 10.41409 0.013188 0.017137 0.017524
6.34815 4.26226 9.80525 0.011529 0.009680 0.011980
5.66001 3.46558 8.76544 -0.004462 -0.020689 -0.007499
6.14605 5.59316 10.16001 0.015564 0.002044 0.004141
7.02209 6.07742 11.12507 -0.006460 0.003947 -0.014595
8.00216 5.27114 11.70975 -0.007430 -0.003241 -0.018892
8.16929 3.92598 11.39767 -0.003318 0.008176 0.000467
8.85787 6.12582 12.56285 0.008494 0.013729 0.001722
7.21676 7.47172 11.60893 0.015552 0.012604 0.002343
9.28387 8.58676 12.55387 -0.010024 -0.014995 -0.017424
10.28856 8.52980 0.05603 -0.001555 -0.000068 -0.010157
11.27973 9.50314 0.08520 -0.019208 -0.020689 0.001655
11.25102 10.55776 12.64774 -0.015533 -0.007767 -0.002719
10.21449 10.66043 11.72019 -0.011233 -0.008249 -0.006516
9.23311 9.67481 11.66706 0.007066 -0.005410 -0.001710
12.61043 12.00333 0.42397 0.001355 -0.020405 -0.006862
0.47970 12.10566 0.79837 -0.004537 -0.005436 0.000696
0.79930 12.50428 2.10290 0.001970 -0.008938 -0.019578
13.23969 12.83424 2.99605 -0.004189 -0.002586 -0.005195
11.90543 12.80601 2.56744 0.000798 0.000628 -0.009647
11.58600 12.37748 1.29528 -0.000737 0.000330 0.002903
12.59046 12.35191 5.29019 -0.017773 -0.001161 0.014991
12.64481 13.06531 6.57135 0.000320 -0.006365 -0.021159
0.19313 0.48200 6.50534 0.002837 -0.005786 -0.012820
0.67377 0.53487 5.08054 -0.008045 -0.007927 0.006590
0.61343 1.17287 7.63857 0.005609 0.004440 0.005038
13.31697 0.99872 8.78791 0.003500 0.022934 0.023885
12.15423 0.23336 8.76463 0.004759 0.015675 0.009826
11.82148 12.92197 7.67617 -0.002387 -0.002582 -0.001213
11.46150 0.33812 10.06046 -0.024522 -0.016247 -0.018338
0.04783 1.49350 10.20213 0.023828 0.013038 -0.010149
11.92826 1.50372 12.21790 0.008207 0.007804 0.003576
10.57917 1.51373 12.61702 -0.005651 -0.003379 -0.005399
10.21541 1.95675 0.41634 0.003378 -0.003070 -0.000754
11.18866 2.42260 1.30181 0.002612 -0.007198 0.001048
12.53278 2.39407 0.92638 0.022003 -0.005527 -0.015357
12.90425 1.92589 13.14034 0.008335 -0.004517 -0.007767
9.79825 3.40812 3.06343 -0.005298 0.002690 0.020269
8.85021 4.05146 2.26064 0.006261 -0.002870 -0.006739
7.78299 4.73111 2.85276 0.006220 -0.007293 -0.008021
7.65439 4.77188 4.23902 0.008201 -0.012254 -0.021475
8.59800 4.11287 5.03935 0.005277 -0.006680 -0.001368
9.65914 3.42945 4.45963 0.004352 -0.004191 -0.007384
5.42523 5.39427 5.40596 -0.005835 0.028318 0.011382
5.15240 6.53333 6.35487 0.003572 -0.007881 -0.010138
6.26165 7.38740 6.34440 0.004241 -0.007616 -0.018778
7.20173 6.90046 5.31415 -0.005360 0.016716 0.008374
6.41211 8.46611 7.21126 0.010458 0.002334 -0.000888
5.34474 8.67085 8.07182 -0.017343 -0.004654 0.012480
4.19054 7.88636 8.03252 -0.017643 0.003657 0.015328
4.06118 6.78370 7.18578 -0.012566 0.000660 0.001667
3.19055 8.50986 8.94384 0.000708 -0.027782 -0.007797
5.14826 9.76818 9.04728 0.000906 -0.007003 -0.002945
3.09034 10.79672 10.01817 -0.001919 0.019376 0.020696
1.72694 10.94948 9.74663 0.001539 -0.015828 -0.001084
1.05908 12.11810 10.09826 -0.003722 0.013328 0.011554
1.76465 13.19741 10.63814 -0.012138 -0.011821 -0.003936
3.09451 13.00287 11.02439 -0.005573 0.007917 0.008256
3.75072 11.80615 10.74056 0.005659 -0.010971 0.008453
1.50127 3.64781 10.05596 -0.004977 -0.013652 0.007944
0.10035 3.06748 10.20707 -0.013814 0.003873 0.007063
12.57715 3.62682 9.21883 0.020526 0.000368 -0.002783
12.97843 4.33811 8.14016 -0.021114 -0.002597 -0.007862
0.91583 4.53363 7.86435 -0.005639 -0.005201 -0.019092
1.87050 4.19240 8.75838 0.008987 -0.022836 0.011028
11.09097 5.89900 7.92866 0.008404 -0.011004 0.001028
10.88722 7.02506 7.01398 0.010982 -0.022772 -0.012182
11.53297 6.73944 5.80199 0.014228 -0.015164 -0.005669
12.31904 5.49617 5.98911 -0.001448 -0.020777 -0.006917
11.41300 7.56357 4.68657 -0.002384 -0.001258 -0.001612
10.65635 8.70935 4.90181 -0.010267 0.016423 0.007494
10.13386 9.04214 6.15353 -0.011508 0.010729 0.014270
10.20714 8.20790 7.25580 0.000247 -0.005475 0.004081
9.35921 10.28953 6.02998 0.012187 -0.004091 0.000372
10.12528 9.69219 3.92302 0.009947 -0.007023 0.009605
8.64574 11.71761 4.14624 -0.006522 0.007904 -0.003159
7.85162 11.60217 3.00158 -0.005267 -0.000156 -0.001637
7.05827 12.67244 2.59058 -0.011527 0.015976 -0.001744
7.03085 0.38832 3.33841 0.001246 0.008568 0.008834
7.87044 0.51598 4.44992 -0.006586 0.030766 0.006694
8.69648 12.92708 4.84974 0.003854 0.014508 0.010213
5.58707 1.74362 1.94352 -0.003823 0.012462 -0.026699
4.39805 2.46920 2.04886 -0.020411 0.014465 -0.007397
3.75705 2.87941 0.88324 -0.006003 0.004421 -0.011501
4.28363 2.56138 13.09805 -0.012381 0.003987 0.003573
5.46881 1.83089 13.01727 0.003201 -0.006355 0.004240
6.14066 1.42844 0.70017 -0.008584 0.005022 -0.006451
12.07994 6.91710 10.95075 0.001764 -0.019225 0.011582
3.41875 8.49773 1.83608 -0.005212 0.000546 -0.008847
6.19088 2.16409 8.83410 0.005406 -0.006185 0.016556
8.42191 7.46455 12.35948 0.014205 0.005276 -0.011184
13.42103 13.04845 4.39441 0.009054 0.010654 -0.002717
12.28452 1.08523 10.90238 0.017542 0.030454 -0.002197
6.73235 5.64998 4.89439 -0.003132 -0.002784 -0.015005
3.79263 9.67487 9.48300 -0.001430 -0.024581 0.005290
12.05974 5.06418 7.33385 -0.022459 -0.010194 0.008290
9.33700 10.60188 4.66749 0.007871 -0.005736 -0.005887
3.81453 11.10718 6.71821 -0.005410 -0.011800 -0.000277
12.19075 4.90398 12.11387 0.019444 0.013257 0.009332
12.55215 9.01793 10.07110 -0.005779 0.009735 -0.018660
3.11571 6.24854 2.44257 0.002887 -0.005068 0.022788
3.34730 10.49639 0.60362 -0.011914 -0.018862 -0.014820
12.28137 11.50180 12.64046 0.024573 0.015053 0.021246
7.77023 1.06209 10.18429 -0.021720 0.026978 -0.003381
4.80402 3.84045 7.97514 0.021420 0.011887 0.027336
9.77627 5.76539 13.28190 -0.024851 0.003316 -0.017926
6.50262 8.44106 11.39974 0.018448 -0.004922 -0.004054
10.94560 2.79484 2.61499 -0.017733 0.004428 0.017957
11.97901 11.31974 5.04950 -0.018141 -0.026867 -0.009945
1.50203 1.27188 4.57874 0.025664 0.012937 -0.019381
10.38754 13.34160 10.31126 -0.000651 0.002139 0.009594
2.26213 3.72476 11.02711 -0.003205 -0.012367 0.001225
1.23332 1.01539 10.83983 -0.001628 -0.000652 0.007212
4.72615 4.44543 5.11894 -0.025803 -0.033899 -0.013003
8.19699 7.45920 4.87473 0.034045 0.008500 -0.013594
2.05213 8.10765 9.15433 -0.018275 0.006072 0.018320
5.96040 10.60844 9.38643 0.021928 0.020749 0.000465
6.20372 1.45980 3.14720 0.016738 -0.003649 0.004843
10.53745 5.69307 9.00784 0.013012 0.003800 -0.021904
13.07125 4.93492 5.21184 -0.000402 -0.010190 0.007526
8.80411 10.90721 6.93533 -0.009215 0.010141 -0.004016
10.26730 9.71120 2.71499 0.000014 0.004229 0.021460
1.37291 9.91617 11.91665 -0.021886 -0.017591 -0.015730
1.05704 5.27104 0.46779 0.021969 0.002440 0.023350
5.25286 10.37347 2.41213 -0.000179 -0.006988 -0.012804
5.41052 11.63401 4.54426 -0.001980 -0.010470 -0.003348
2.24156 9.21755 6.18939 0.001136 0.012261 0.011635
2.09628 7.94551 4.05931 0.007804 0.016970 0.006718
6.52892 11.58043 6.70009 0.015389 -0.010778 -0.005556
7.51926 0.10445 7.70555 -0.001478 -0.020460 -0.002572
3.61013 1.73757 8.49803 -0.011791 0.012659 0.009227
2.61421 13.15845 7.49638 0.003860 0.020850 0.011144
5.38314 6.20998 9.68804 0.005356 0.018359 0.004646
8.94830 3.31905 11.85905 -0.004144 -0.011797 -0.002058
10.30970 7.72079 0.77780 0.009123 -0.003479 0.008229
12.05501 9.46002 0.84825 0.002228 -0.010705 0.012248
10.17178 11.50956 11.04101 -0.002434 -0.002241 -0.010320
8.42959 9.76288 10.93693 0.004334 0.008197 -0.017284
1.27768 11.84936 0.10186 0.003500 -0.004342 -0.004249
1.84193 12.54047 2.42179 -0.011161 -0.003115 -0.013612
11.10789 13.09576 3.25053 -0.006009 0.003799 0.005699
10.54666 12.30448 0.97836 -0.001069 0.003963 0.007960
1.47658 1.83657 7.60824 -0.005206 -0.006316 -0.006078
10.95914 12.25331 7.70752 0.004837 0.003726 0.001172
9.81261 1.14000 11.94018 0.005602 -0.000523 0.007143
9.16802 1.91481 0.71262 -0.005519 0.000958 0.008585
13.29160 2.71477 1.64266 -0.012105 -0.007950 -0.010044
0.49152 1.85767 12.88493 -0.002034 -0.006129 -0.010112
8.98181 4.08998 1.18234 -0.002121 -0.000712 0.013675
7.06626 5.26554 2.22783 -0.011096 0.006752 0.004550
8.50826 4.16117 6.12741 -0.004670 0.001585 -0.014435
10.40839 2.92617 5.07263 0.006682 -0.001226 -0.008799
7.28535 9.11810 7.22000 0.001563 -0.005672 -0.008725
3.16659 6.16466 7.16804 0.000900 0.012313 0.006106
1.15194 10.14779 9.28941 0.008152 0.010818 0.007710
13.46075 12.17190 9.93780 -0.010044 0.020058 0.005737
3.59030 0.33564 11.53859 -0.013172 -0.014285 -0.012204
4.79082 11.69032 11.03239 -0.001071 -0.025371 -0.007470
13.23809 3.40039 11.21685 0.011203 -0.000774 -0.009276
11.52063 3.45651 9.42044 -0.005274 0.005798 -0.006896
1.18957 5.01271 6.92377 -0.007886 -0.004873 0.002748
2.92236 4.41115 8.58039 0.006378 -0.004250 0.005876
11.84696 7.31629 3.71738 0.005098 -0.018530 0.002760
9.75689 8.45151 8.21819 -0.008797 0.017141 -0.001402
7.82905 10.66329 2.44850 0.003104 0.002960 0.014545
6.40261 12.55646 1.72855 0.003668 0.012950 0.011010
7.85723 1.45277 5.00366 -0.004724 0.000946 -0.014141
9.32795 13.02248 5.73101 -0.001134 -0.014890 -0.007994
4.01040 2.71495 3.03887 -0.000100 0.005983 -0.011603
2.83660 3.45941 0.96044 -0.010635 0.014077 -0.002158
5.88726 1.55496 12.04888 -0.000665 -0.001162 0.010192
7.07781 0.87913 0.62308 0.005113 -0.001437 0.002578
11.29493 6.66258 10.34228 0.010852 0.010505 0.000020
3.76547 2.88687 12.19781 -0.004331 -0.005009 0.011582
-----------------------------------------------------------------------------------
total drift: -0.036468 -0.051472 0.048284
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5052232323 eV
energy without entropy= -1428.5539894531 energy(sigma->0) = -1428.52147864
d Force = 0.7313297E-03[-0.614E-04, 0.152E-02] d Energy = 0.7397302E-03-0.840E-05
d Force = 0.1589685E+01[ 0.159E+01, 0.159E+01] d Ewald = 0.1589685E+01 0.141E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 908
total energy-change (2. order) :-0.7545799E-03 (-0.9317022E-02)
number of electron 692.0000045 magnetization
augmentation part 29.5137573 magnetization
free energy = -0.142850597956E+04 energy without entropy= -0.142855458163E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.1850774E-03 (-0.2417304E-03)
number of electron 692.0000045 magnetization
augmentation part 29.5136979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9287
0.9287
free energy = -0.142850616463E+04 energy without entropy= -0.142855473842E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.1715000E-04 (-0.9537674E-05)
number of electron 692.0000045 magnetization
augmentation part 29.5137044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3504
1.0554 1.6454
free energy = -0.142850614748E+04 energy without entropy= -0.142855471997E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 764
total energy-change (2. order) : 0.4456888E-05 (-0.2989408E-05)
number of electron 692.0000045 magnetization
augmentation part 29.5137044 magnetization
free energy = -0.142850614303E+04 energy without entropy= -0.142855471759E+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 -57.1306 2 -55.2143 3 -55.2342 4 -57.1500 5 -55.0758
6 -55.2816 7 -55.2975 8 -55.1809 9 -57.2200 10 -57.2440
11 -55.3412 12 -54.4218 13 -54.3029 14 -55.8562 15 -54.3586
16 -54.4724 17 -55.6696 18 -54.2484 19 -54.3477 20 -55.3962
21 -54.4032 22 -54.2403 23 -57.4134 24 -55.5221 25 -55.5182
26 -57.4570 27 -55.4198 28 -55.5279 29 -55.4923 30 -55.3392
31 -57.3868 32 -57.4364 33 -55.3068 34 -54.1090 35 -54.0585
36 -55.4141 37 -53.8668 38 -54.1298 39 -55.5586 40 -54.1259
41 -54.2926 42 -55.2391 43 -54.2520 44 -54.1095 45 -57.2889
46 -55.3178 47 -55.3986 48 -57.2827 49 -55.2674 50 -55.4687
51 -55.2401 52 -55.1874 53 -56.9299 54 -57.4759 55 -55.3606
56 -54.1932 57 -54.2819 58 -55.6860 59 -54.1634 60 -54.2596
61 -55.9668 62 -54.3706 63 -54.5464 64 -55.3880 65 -54.6554
66 -54.4983 67 -57.1982 68 -55.3744 69 -55.3773 70 -57.2645
71 -55.2209 72 -55.3206 73 -55.3656 74 -55.2984 75 -57.3043
76 -57.1554 77 -55.2885 78 -54.1514 79 -54.2052 80 -55.7315
81 -54.1166 82 -54.1690 83 -56.4389 84 -55.0063 85 -55.0039
86 -56.0166 87 -55.1638 88 -54.6041 89 -57.8530 90 -55.5836
91 -55.5883 92 -57.6962 93 -55.3974 94 -55.4241 95 -55.4069
96 -55.3867 97 -57.3323 98 -57.2773 99 -55.4277 100 -54.5286
101 -54.4179 102 -55.8472 103 -54.2970 104 -54.5042 105 -55.4485
106 -53.7771 107 -53.8397 108 -53.6420 109 -53.9714 110 -54.0385
111 -70.2560 112 -70.5978 113 -70.8916 114 -70.8489 115 -70.6729
116 -70.5510 117 -70.5828 118 -70.6813 119 -71.1675 120 -70.7873
121 -77.2487 122 -75.8272 123 -75.7919 124 -75.9206 125 -75.9824
126 -76.8381 127 -76.0855 128 -76.1780 129 -76.1281 130 -76.1375
131 -77.2940 132 -76.0669 133 -75.9179 134 -75.5163 135 -75.7430
136 -77.1802 137 -75.8280 138 -76.0009 139 -75.9932 140 -75.8646
141 -77.1242 142 -76.6808 143 -76.4225 144 -76.0511 145 -75.9730
146 -37.9329 147 -38.0891 148 -37.6054 149 -37.6180 150 -37.7396
151 -37.7478 152 -37.4674 153 -37.4917 154 -37.7345 155 -37.6371
156 -38.3882 157 -38.1951 158 -37.2637 159 -37.3933 160 -36.9369
161 -37.2615 162 -37.3134 163 -37.4025 164 -37.5592 165 -37.4215
166 -38.2729 167 -38.1046 168 -37.2376 169 -37.7066 170 -37.3949
171 -37.4227 172 -37.6069 173 -37.7093 174 -38.0201 175 -37.8539
176 -38.1697 177 -38.2503 178 -37.2551 179 -37.6644 180 -37.3546
181 -37.1856 182 -37.8531 183 -38.0908 184 -38.1701 185 -37.7288
186 -38.3178 187 -38.3538 188 -37.6902 189 -37.7336 190 -37.5895
191 -37.8048 192 -36.8740 193 -37.0319 194 -37.3246 195 -37.5650
196 -39.8377 197 -36.8026
E-fermi : -0.3732 XC(G=0): -7.3702 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9719 2.00000
2 -22.6773 2.00000
3 -22.6377 2.00000
4 -22.6221 2.00000
5 -22.6045 2.00000
6 -22.5640 2.00000
7 -22.5476 2.00000
8 -22.5209 2.00000
9 -22.4426 2.00000
10 -22.4237 2.00000
11 -22.3851 2.00000
12 -22.3754 2.00000
13 -22.3376 2.00000
14 -22.2487 2.00000
15 -22.2053 2.00000
16 -22.0869 2.00000
17 -22.0644 2.00000
18 -21.9615 2.00000
19 -21.9067 2.00000
20 -21.8724 2.00000
21 -21.8628 2.00000
22 -21.8376 2.00000
23 -21.7855 2.00000
24 -21.7200 2.00000
25 -21.4789 2.00000
26 -20.2669 2.00000
27 -19.9206 2.00000
28 -19.8739 2.00000
29 -19.8491 2.00000
30 -19.7562 2.00000
31 -19.7178 2.00000
32 -19.7056 2.00000
33 -19.6924 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3814.82274 77.61221 -2975.60569 -204.04673 2253.36909 1106.42344
Hartree 5995.48886 9650.78997 6520.61781 -333.97048 1150.91093 201.90525
E(xc) -2772.77391 -2774.65569 -2772.40126 1.06960 5.77988 4.86117
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n-local -1260.29268 -1259.08966 -1258.11755 -7.86324 0.10161 -5.00136
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Kinetic 11611.48934 11705.99615 11664.18725 -21.70014 -81.45645 -75.53328
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.0529340 -14.9821342 -17.7491358 -0.6694942 -2.3040713 3.3415225
in kB -12.4882296 -9.8200273 -11.6336561 -0.4388194 -1.5102016 2.1901981
external PRESSURE = -11.3139710 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
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0.287E+02 -.353E+02 -.112E+02 -.320E+02 0.395E+02 0.134E+02 0.335E+01 -.422E+01 -.226E+01 0.179E-03 -.383E-03 0.169E-03
0.439E+02 0.117E+01 0.173E+02 -.496E+02 -.198E+01 -.174E+02 0.578E+01 0.833E+00 0.192E-01 -.249E-04 -.118E-03 0.442E-03
0.398E+02 -.225E+02 0.238E+01 -.439E+02 0.258E+02 -.492E+01 0.415E+01 -.334E+01 0.255E+01 -.999E-04 0.467E-04 -.126E-03
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0.325E+02 -.252E+02 0.332E+02 -.328E+02 0.299E+02 -.369E+02 0.267E+00 -.470E+01 0.371E+01 -.956E-04 0.223E-03 -.391E-03
0.405E+02 -.272E+02 0.346E+02 -.449E+02 0.278E+02 -.385E+02 0.439E+01 -.582E+00 0.392E+01 0.246E-06 0.840E-04 0.195E-05
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0.483E+02 0.329E+02 -.607E+01 -.529E+02 -.366E+02 0.630E+01 0.468E+01 0.362E+01 -.228E+00 -.210E-03 -.504E-04 0.383E-03
0.656E+02 0.178E+02 0.125E+02 -.697E+02 -.200E+02 -.163E+02 0.417E+01 0.218E+01 0.375E+01 -.125E-03 -.253E-03 -.476E-03
0.655E+02 0.124E+02 -.873E+01 -.710E+02 -.127E+02 0.103E+02 0.557E+01 0.251E+00 -.156E+01 0.191E-03 0.130E-04 -.330E-03
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0.116E+02 -.735E+01 0.422E+02 -.108E+02 0.766E+01 -.481E+02 -.764E+00 -.309E+00 0.588E+01 0.110E-03 0.374E-04 -.113E-03
0.483E+02 -.338E+02 0.472E+02 -.521E+02 0.366E+02 -.505E+02 0.384E+01 -.283E+01 0.332E+01 0.264E-03 0.481E-04 -.130E-03
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0.382E+02 0.216E+02 0.613E+02 -.418E+02 -.222E+02 -.659E+02 0.353E+01 0.636E+00 0.463E+01 -.714E-04 -.286E-03 -.663E-03
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0.562E+02 0.245E+01 0.317E+02 -.618E+02 -.430E+01 -.360E+02 0.559E+01 0.185E+01 0.430E+01 -.162E-03 0.158E-03 -.560E-04
0.920E+01 -.181E+02 0.176E+02 -.121E+02 0.199E+02 -.225E+02 0.290E+01 -.183E+01 0.486E+01 -.107E-03 -.149E-03 -.492E-03
-----------------------------------------------------------------------------------------------
0.887E+01 0.500E+01 0.605E+02 0.547E-12 0.220E-12 -.622E-12 -.891E+01 -.504E+01 -.604E+02 -.341E-02 -.100E-01 0.661E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61858 6.02510 11.86854 0.017056 0.021248 0.004965
0.31496 6.69004 12.46684 -0.006463 0.008529 -0.004767
0.40288 7.96389 11.88745 0.011457 0.019491 0.002480
12.79394 8.11231 10.85601 0.000387 0.011303 -0.010428
1.32706 8.90776 12.32291 0.001706 0.001669 0.000917
2.13955 8.49393 13.37183 0.007942 -0.011036 0.014259
2.06403 7.21113 0.46251 0.000179 -0.014642 0.006275
1.15604 6.25798 0.01590 -0.001608 0.000771 0.001590
2.91604 7.17982 1.67859 0.002814 -0.011320 0.013065
3.03706 9.32343 0.74245 -0.014354 -0.025011 -0.005785
3.68279 9.07549 3.10931 -0.005321 -0.004361 -0.004851
4.61644 10.10055 3.25091 0.001822 0.001466 -0.007755
4.70214 10.81234 4.44863 -0.002307 -0.003471 -0.003064
3.84915 10.47828 5.49844 0.000082 -0.001007 -0.010766
2.91997 9.43791 5.36493 0.005593 0.010364 0.002594
2.83723 8.73745 4.17515 0.000903 0.011626 0.007386
4.49800 12.28180 7.01660 -0.009289 -0.010433 -0.008381
5.88599 12.38526 7.04676 0.024070 0.010660 0.004784
6.43535 0.04474 7.61952 -0.002253 -0.002778 0.005941
5.62686 1.05279 8.14743 0.007686 0.004645 0.011471
4.23381 0.95595 8.07235 -0.006592 0.009260 0.010383
3.69181 13.30413 7.50375 0.004600 0.012220 0.007465
7.18808 2.07698 9.84304 -0.011839 0.024325 0.008779
7.30869 3.44816 10.41433 0.001698 -0.003140 0.001410
6.34844 4.26256 9.80552 0.003379 -0.008695 -0.002777
5.65988 3.46528 8.76534 0.020886 0.000692 0.025600
6.14624 5.59340 10.16001 0.000645 0.010868 -0.005095
7.02213 6.07768 11.12487 0.001085 0.006866 -0.006790
8.00202 5.27103 11.70935 0.004243 0.019363 -0.001601
8.16938 3.92601 11.39777 0.004470 -0.000980 0.003666
8.85809 6.12602 12.56282 -0.016779 0.004533 -0.020044
7.21705 7.47220 11.60884 0.008467 0.004386 -0.003997
9.28379 8.58652 12.55343 0.001223 -0.005172 -0.008916
10.28842 8.52967 0.05576 -0.002709 -0.009100 -0.001889
11.27947 9.50280 0.08527 -0.011177 -0.012202 0.001759
11.25047 10.55738 12.64769 0.011769 0.009431 0.005453
10.21440 10.66036 11.72006 -0.014736 -0.009753 -0.007444
9.23316 9.67459 11.66693 0.000712 0.001795 -0.011586
12.61033 12.00282 0.42381 0.005029 -0.007001 0.012663
0.47966 12.10546 0.79823 -0.002026 -0.008328 -0.006244
0.79926 12.50409 2.10251 -0.003719 -0.005065 -0.008449
13.23964 12.83415 2.99585 0.002266 0.000109 -0.001178
11.90536 12.80608 2.56739 -0.002218 0.002069 -0.001826
11.58607 12.37751 1.29531 -0.002573 -0.003504 -0.001231
12.59019 12.35197 5.29048 -0.012569 -0.011951 -0.013617
12.64484 13.06521 6.57098 -0.004982 -0.000156 0.003135
0.19317 0.48187 6.50506 0.000260 -0.001606 0.004154
0.67352 0.53460 5.08063 0.019675 0.012822 -0.015731
0.61332 1.17274 7.63863 -0.002187 -0.002775 -0.001197
13.31709 0.99918 8.78828 -0.002571 0.009985 0.002590
12.15429 0.23368 8.76482 0.006293 0.007840 -0.009625
11.82169 12.92213 7.67611 0.007814 0.007499 0.002444
11.46121 0.33797 10.06003 0.017819 0.015823 0.004660
0.04804 1.49377 10.20180 0.015165 0.014765 0.010364
11.92830 1.50383 12.21795 0.012649 0.006952 -0.006451
10.57917 1.51372 12.61706 0.001703 -0.001801 -0.003553
10.21542 1.95667 0.41631 0.000174 -0.000861 0.008585
11.18882 2.42242 1.30178 0.003256 -0.004372 0.003775
12.53315 2.39386 0.92588 0.000223 -0.001758 0.003498
12.90449 1.92579 13.14016 0.002755 -0.005010 -0.010631
9.79827 3.40808 3.06369 -0.009004 0.004820 0.006056
8.85030 4.05141 2.26060 0.004774 -0.002952 0.000038
7.78297 4.73104 2.85242 0.000870 -0.003866 -0.008832
7.65449 4.77160 4.23865 0.001384 -0.005135 -0.010443
8.59810 4.11270 5.03923 0.001372 -0.003643 -0.003632
9.65932 3.42927 4.45962 0.001379 -0.002057 0.003465
5.42514 5.39489 5.40614 -0.025916 -0.028716 -0.015011
5.15239 6.53324 6.35478 -0.000916 0.003132 -0.002093
6.26172 7.38726 6.34399 -0.004674 0.008368 0.001711
7.20148 6.90077 5.31422 0.025105 0.004021 -0.019942
6.41212 8.46597 7.21119 -0.009371 -0.008287 0.001195
5.34452 8.67061 8.07200 -0.001417 -0.004304 0.001265
4.19017 7.88646 8.03280 -0.002195 -0.011482 -0.002625
4.06116 6.78392 7.18582 -0.003652 0.002747 -0.000287
3.19073 8.50942 8.94376 -0.016690 -0.012329 0.008715
5.14820 9.76781 9.04722 0.006869 0.010520 0.008548
3.09025 10.79690 10.01859 0.005927 -0.005706 0.007463
1.72700 10.94952 9.74680 -0.000580 -0.001336 0.005298
1.05893 12.11821 10.09846 -0.009433 0.005707 0.006554
1.76434 13.19741 10.63823 -0.000783 -0.010717 -0.001484
3.09433 13.00265 11.02445 -0.008292 0.002611 0.003513
3.75089 11.80598 10.74083 -0.004804 -0.005355 0.007544
1.50120 3.64733 10.05607 -0.007938 -0.008261 0.004157
0.10003 3.06751 10.20719 0.011617 0.004044 -0.002993
12.57770 3.62686 9.21887 -0.016826 -0.000215 -0.004477
12.97805 4.33797 8.13984 0.004308 -0.005876 -0.001091
0.91581 4.53341 7.86405 -0.003971 -0.016375 0.009475
1.87059 4.19185 8.75862 -0.005289 -0.013440 -0.011915
11.09108 5.89871 7.92859 0.010927 0.000731 -0.020663
10.88731 7.02473 7.01379 0.008111 -0.011064 -0.008355
11.53330 6.73896 5.80193 0.004822 -0.000194 -0.010722
12.31907 5.49558 5.98895 -0.002945 -0.017533 -0.003422
11.41305 7.56345 4.68650 -0.005749 0.001886 0.004289
10.65624 8.70954 4.90191 -0.000084 -0.002413 0.016583
10.13359 9.04253 6.15379 0.003869 -0.012913 0.013767
10.20706 8.20783 7.25596 0.003725 -0.006389 -0.003277
9.35933 10.28960 6.03015 -0.003568 0.014548 0.003000
10.12551 9.69201 3.92327 0.002058 0.003650 0.015247
8.64567 11.71768 4.14623 -0.007083 0.017716 -0.000194
7.85140 11.60230 3.00150 0.002142 0.001892 0.010433
7.05815 12.67269 2.59066 -0.007058 0.021073 0.006867
7.03076 0.38873 3.33853 0.010323 -0.006695 0.009421
7.87042 0.51656 4.45014 -0.005842 0.004843 -0.007933
8.69645 12.92754 4.84992 -0.002573 -0.003842 -0.007287
5.58684 1.74398 1.94292 -0.000087 0.007969 0.003264
4.39760 2.46951 2.04870 -0.004364 0.005546 -0.012015
3.75660 2.87971 0.88303 -0.007231 0.005411 -0.008747
4.28340 2.56142 13.09804 -0.002741 -0.001864 0.005610
5.46881 1.83077 13.01736 -0.008503 0.001492 -0.005483
6.14074 1.42837 0.70001 -0.000632 0.002209 -0.001371
12.08011 6.91684 10.95100 0.005928 0.003977 0.002106
3.41863 8.49764 1.83595 -0.002025 0.001842 -0.000897
6.19094 2.16398 8.83457 -0.009902 -0.012044 -0.002096
8.42230 7.46476 12.35907 0.002458 -0.004943 -0.010045
13.42120 13.04866 4.39433 -0.006644 -0.003926 0.000667
12.28489 1.08601 10.90229 -0.011498 0.005397 -0.015203
6.73213 5.65003 4.89388 0.000513 0.007226 -0.003510
3.79262 9.67426 9.48329 0.001027 -0.001501 0.009910
12.05931 5.06371 7.33389 -0.013455 -0.012479 -0.005216
9.33715 10.60183 4.66746 0.001956 0.001444 0.002373
3.81462 11.10698 6.71811 0.007044 0.024513 0.024491
12.19138 4.90448 12.11414 0.003522 -0.025051 0.016260
12.55193 9.01810 10.07057 0.000836 -0.011415 0.001449
3.11585 6.24845 2.44327 0.000154 0.009351 0.010486
3.34690 10.49578 0.60319 -0.000856 0.015228 -0.015671
12.28172 11.50181 12.64094 0.000134 -0.008362 -0.001192
7.77008 1.06211 10.18448 -0.011440 0.001418 -0.000146
4.80421 3.84102 7.97555 0.009869 0.003886 0.011934
9.77600 5.76519 13.28175 -0.008790 0.003514 -0.005900
6.50268 8.44145 11.39949 0.025783 -0.011859 0.000408
10.94542 2.79478 2.61538 -0.004079 -0.002477 -0.002327
11.97894 11.31967 5.04930 -0.015307 -0.019631 -0.003873
1.50214 1.27167 4.57853 0.012037 0.003282 -0.006636
10.38782 13.34179 10.31148 -0.028660 -0.011924 0.011431
2.26200 3.72445 11.02717 -0.000020 -0.012290 0.005591
1.23307 1.01533 10.83990 0.008692 0.000344 0.007493
4.72611 4.44527 5.11876 -0.006109 0.002040 0.001617
8.19732 7.45899 4.87458 0.015545 0.006090 -0.002715
2.05212 8.10805 9.15479 -0.021641 -0.004428 0.012320
5.96035 10.60846 9.38623 0.014126 0.010465 -0.003400
6.20407 1.45995 3.14738 -0.006771 0.014666 -0.020202
10.53768 5.69325 9.00743 -0.000834 -0.003586 0.008834
13.07147 4.93440 5.21185 -0.002875 -0.008753 0.009115
8.80376 10.90763 6.93533 0.001347 -0.001783 -0.014071
10.26738 9.71127 2.71542 0.003476 0.001334 0.003090
1.37230 9.91568 11.91623 -0.016632 -0.009120 -0.014217
1.05766 5.27122 0.46838 0.017236 -0.003173 0.021984
5.25268 10.37317 2.41194 0.000139 -0.006668 -0.012849
5.41023 11.63347 4.54419 0.005034 -0.003556 -0.005461
2.24175 9.21797 6.18958 -0.001289 0.010564 0.012878
2.09669 7.94617 4.05947 -0.000305 0.008555 0.006282
6.52946 11.58009 6.69992 0.006642 -0.000781 -0.001270
7.51923 0.10380 7.70544 -0.003386 -0.016611 -0.000419
3.60968 1.73800 8.49832 -0.002213 0.002349 0.004093
2.61431 13.15913 7.49674 0.008584 0.018117 0.009528
5.38312 6.21063 9.68806 0.013440 0.009349 0.008679
8.94838 3.31857 11.85910 -0.009108 -0.004534 -0.003751
10.31002 7.72085 0.77797 0.005440 -0.001628 0.003009
12.05493 9.45968 0.84849 -0.004099 -0.009863 0.006013
10.17164 11.50937 11.04075 -0.001823 -0.001991 -0.009428
8.42977 9.76316 10.93649 0.007197 0.005224 -0.013157
1.27785 11.84924 0.10172 -0.000539 -0.003697 -0.002212
1.84173 12.54038 2.42143 -0.006838 -0.002822 -0.012494
11.10768 13.09587 3.25072 0.000394 0.001849 -0.000487
10.54667 12.30459 0.97861 -0.001551 0.003645 0.006615
1.47617 1.83620 7.60809 0.005331 0.001492 -0.006313
10.95959 12.25367 7.70756 -0.003398 -0.002534 0.001468
9.81282 1.14000 11.94042 -0.000921 -0.003059 0.001250
9.16791 1.91484 0.71286 0.000243 0.000558 0.006034
13.29127 2.71457 1.64241 -0.001617 -0.005209 -0.004665
0.49147 1.85749 12.88464 0.005816 -0.006162 -0.011942
8.98179 4.08996 1.18251 0.000748 -0.001668 0.006453
7.06578 5.26586 2.22787 -0.003225 0.000822 0.007269
8.50811 4.16123 6.12722 -0.004258 0.001198 -0.013347
10.40880 2.92600 5.07249 0.003876 0.000245 -0.009559
7.28510 9.11775 7.21977 0.009835 0.001572 -0.007337
3.16683 6.16516 7.16823 -0.009362 0.003852 0.004718
1.15226 10.14811 9.28966 0.001495 0.001080 0.002196
13.46047 12.17257 9.93800 -0.004843 0.016012 0.005397
3.58987 0.33528 11.53824 -0.006084 -0.004033 -0.005129
4.79085 11.68952 11.03215 0.005051 -0.021882 -0.003588
13.23837 3.40042 11.21665 0.004899 0.001191 0.002646
11.52063 3.45669 9.42019 0.008823 0.006831 -0.007054
1.18924 5.01255 6.92388 -0.001298 0.000515 -0.007556
2.92244 4.41099 8.58058 0.004013 -0.005495 0.007056
11.84715 7.31575 3.71730 0.001698 -0.014206 0.006328
9.75659 8.45202 8.21829 -0.004820 0.011481 -0.004781
7.82918 10.66324 2.44889 0.000820 0.001743 0.010519
6.40266 12.55686 1.72879 -0.001194 0.012083 0.005011
7.85704 1.45295 5.00328 -0.003919 0.018583 -0.002144
9.32799 13.02200 5.73085 0.003879 -0.009823 0.000910
4.01029 2.71518 3.03874 -0.001314 0.006631 -0.008750
2.83607 3.45996 0.96042 -0.004674 0.009800 -0.004515
5.88739 1.55484 12.04897 -0.002726 -0.000383 0.010477
7.07825 0.87891 0.62312 -0.006183 0.005022 0.003488
11.29528 6.66293 10.34229 0.006669 0.005617 -0.000998
3.76517 2.88683 12.19797 -0.004286 -0.004710 0.007025
-----------------------------------------------------------------------------------
total drift: -0.043404 -0.045656 0.045281
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5061430258 eV
energy without entropy= -1428.5547175949 energy(sigma->0) = -1428.52233455
d Force = 0.9177192E-03[ 0.343E-03, 0.149E-02] d Energy = 0.9197934E-03-0.207E-05
d Force =-0.4127022E+00[-0.415E+00,-0.411E+00] d Ewald =-0.4127032E+00 0.100E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000920 1 .order -0.000918 -0.001493 -0.000343
(g-gl).g = 0.371E-02 g.g = 0.370E-02 gl.gl = 0.190E-01
g(Force) = 0.370E-02 g(Stress)= 0.000E+00 ortho = 0.415E-03
gamma = 0.19509
trial = 0.39447
opt step = 0.51197 (harmonic = 0.51197) maximal distance =0.00101423
next E = -1428.506192 (d E = -0.00097)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 908
total energy-change (2. order) :-0.4093563E-04 (-0.8285019E-03)
number of electron 692.0000045 magnetization
augmentation part 29.5137993 magnetization
free energy = -0.142850618842E+04 energy without entropy= -0.142855467122E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) :-0.1614021E-04 (-0.2134872E-04)
number of electron 692.0000045 magnetization
augmentation part 29.5137494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9841
0.9841
free energy = -0.142850620456E+04 energy without entropy= -0.142855466823E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) : 0.1602319E-05 (-0.7133729E-06)
number of electron 692.0000045 magnetization
augmentation part 29.5137494 magnetization
free energy = -0.142850620296E+04 energy without entropy= -0.142855465103E+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 -57.1307 2 -55.2143 3 -55.2341 4 -57.1498 5 -55.0756
6 -55.2814 7 -55.2974 8 -55.1808 9 -57.2197 10 -57.2442
11 -55.3410 12 -54.4215 13 -54.3023 14 -55.8561 15 -54.3583
16 -54.4719 17 -55.6703 18 -54.2493 19 -54.3483 20 -55.3969
21 -54.4039 22 -54.2410 23 -57.4142 24 -55.5215 25 -55.5175
26 -57.4574 27 -55.4195 28 -55.5274 29 -55.4918 30 -55.3388
31 -57.3870 32 -57.4366 33 -55.3070 34 -54.1091 35 -54.0587
36 -55.4141 37 -53.8672 38 -54.1301 39 -55.5580 40 -54.1251
41 -54.2918 42 -55.2383 43 -54.2515 44 -54.1086 45 -57.2890
46 -55.3184 47 -55.3990 48 -57.2819 49 -55.2677 50 -55.4696
51 -55.2408 52 -55.1878 53 -56.9305 54 -57.4768 55 -55.3606
56 -54.1931 57 -54.2820 58 -55.6858 59 -54.1634 60 -54.2593
61 -55.9666 62 -54.3703 63 -54.5463 64 -55.3878 65 -54.6553
66 -54.4982 67 -57.1973 68 -55.3752 69 -55.3782 70 -57.2642
71 -55.2216 72 -55.3213 73 -55.3665 74 -55.2991 75 -57.3050
76 -57.1553 77 -55.2893 78 -54.1519 79 -54.2060 80 -55.7323
81 -54.1172 82 -54.1697 83 -56.4390 84 -55.0072 85 -55.0039
86 -56.0168 87 -55.1638 88 -54.6040 89 -57.8533 90 -55.5833
91 -55.5882 92 -57.6967 93 -55.3974 94 -55.4240 95 -55.4069
96 -55.3868 97 -57.3322 98 -57.2770 99 -55.4268 100 -54.5281
101 -54.4169 102 -55.8465 103 -54.2964 104 -54.5039 105 -55.4480
106 -53.7772 107 -53.8399 108 -53.6419 109 -53.9714 110 -54.0387
111 -70.2552 112 -70.5981 113 -70.8936 114 -70.8501 115 -70.6721
116 -70.5487 117 -70.5814 118 -70.6808 119 -71.1685 120 -70.7863
121 -77.2493 122 -75.8266 123 -75.7927 124 -75.9205 125 -75.9825
126 -76.8366 127 -76.0858 128 -76.1785 129 -76.1282 130 -76.1379
131 -77.2937 132 -76.0680 133 -75.9160 134 -75.5182 135 -75.7432
136 -77.1812 137 -75.8267 138 -76.0010 139 -75.9936 140 -75.8647
141 -77.1224 142 -76.6803 143 -76.4237 144 -76.0514 145 -75.9723
146 -37.9334 147 -38.0895 148 -37.6051 149 -37.6178 150 -37.7395
151 -37.7480 152 -37.4673 153 -37.4919 154 -37.7342 155 -37.6374
156 -38.3871 157 -38.1943 158 -37.2634 159 -37.3930 160 -36.9376
161 -37.2613 162 -37.3126 163 -37.4022 164 -37.5580 165 -37.4208
166 -38.2739 167 -38.1058 168 -37.2384 169 -37.7061 170 -37.3954
171 -37.4234 172 -37.6073 173 -37.7085 174 -38.0200 175 -37.8537
176 -38.1711 177 -38.2516 178 -37.2565 179 -37.6647 180 -37.3559
181 -37.1870 182 -37.8546 183 -38.0892 184 -38.1713 185 -37.7287
186 -38.3175 187 -38.3535 188 -37.6900 189 -37.7335 190 -37.5908
191 -37.8052 192 -36.8743 193 -37.0316 194 -37.3245 195 -37.5645
196 -39.8379 197 -36.8029
E-fermi : -0.3726 XC(G=0): -7.3702 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9732 2.00000
2 -22.6784 2.00000
3 -22.6380 2.00000
4 -22.6213 2.00000
5 -22.6059 2.00000
6 -22.5620 2.00000
7 -22.5482 2.00000
8 -22.5205 2.00000
9 -22.4436 2.00000
10 -22.4230 2.00000
11 -22.3836 2.00000
12 -22.3758 2.00000
13 -22.3377 2.00000
14 -22.2478 2.00000
15 -22.2056 2.00000
16 -22.0887 2.00000
17 -22.0650 2.00000
18 -21.9613 2.00000
19 -21.9050 2.00000
20 -21.8727 2.00000
21 -21.8626 2.00000
22 -21.8349 2.00000
23 -21.7876 2.00000
24 -21.7202 2.00000
25 -21.4794 2.00000
26 -20.2679 2.00000
27 -19.9222 2.00000
28 -19.8730 2.00000
29 -19.8501 2.00000
30 -19.7557 2.00000
31 -19.7172 2.00000
32 -19.7059 2.00000
33 -19.6912 2.00000
34 -19.6475 2.00000
35 -19.3611 2.00000
36 -18.1549 2.00000
37 -18.0713 2.00000
38 -17.9555 2.00000
39 -17.9264 2.00000
40 -17.7260 2.00000
41 -17.2690 2.00000
42 -17.1167 2.00000
43 -17.0943 2.00000
44 -16.9591 2.00000
45 -16.8805 2.00000
46 -16.8242 2.00000
47 -16.7491 2.00000
48 -16.6704 2.00000
49 -16.5684 2.00000
50 -16.3885 2.00000
51 -16.0057 2.00000
52 -15.9313 2.00000
53 -15.8446 2.00000
54 -15.7344 2.00000
55 -15.5983 2.00000
56 -15.3464 2.00000
57 -15.2685 2.00000
58 -15.2207 2.00000
59 -15.0646 2.00000
60 -14.9835 2.00000
61 -14.9677 2.00000
62 -14.7635 2.00000
63 -14.7325 2.00000
64 -14.7015 2.00000
65 -14.4045 2.00000
66 -14.3252 2.00000
67 -14.2764 2.00000
68 -14.2008 2.00000
69 -14.1775 2.00000
70 -14.1529 2.00000
71 -14.0644 2.00000
72 -14.0137 2.00000
73 -13.9636 2.00000
74 -13.9552 2.00000
75 -13.9015 2.00000
76 -13.8398 2.00000
77 -13.6940 2.00000
78 -13.6294 2.00000
79 -13.4731 2.00000
80 -13.3601 2.00000
81 -13.0233 2.00000
82 -12.8981 2.00000
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84 -12.7528 2.00000
85 -12.6406 2.00000
86 -12.5502 2.00000
87 -12.5322 2.00000
88 -12.4798 2.00000
89 -12.4269 2.00000
90 -12.2673 2.00000
91 -12.1572 2.00000
92 -11.9910 2.00000
93 -11.9358 2.00000
94 -11.7176 2.00000
95 -11.6958 2.00000
96 -11.5975 2.00000
97 -11.4470 2.00000
98 -11.4288 2.00000
99 -11.3027 2.00000
100 -11.1812 2.00000
101 -11.1514 2.00000
102 -11.0505 2.00000
103 -11.0239 2.00000
104 -10.9805 2.00000
105 -10.9531 2.00000
106 -10.8778 2.00000
107 -10.8188 2.00000
108 -10.6687 2.00000
109 -10.6288 2.00000
110 -10.5492 2.00000
111 -10.5280 2.00000
112 -10.5057 2.00000
113 -10.3977 2.00000
114 -10.3549 2.00000
115 -10.3133 2.00000
116 -10.2526 2.00000
117 -10.2478 2.00000
118 -10.1791 2.00000
119 -10.1642 2.00000
120 -10.0795 2.00000
121 -10.0355 2.00000
122 -9.9840 2.00000
123 -9.8978 2.00000
124 -9.7799 2.00000
125 -9.6916 2.00000
126 -9.5520 2.00000
127 -9.4522 2.00000
128 -9.3973 2.00000
129 -9.3064 2.00000
130 -9.1941 2.00000
131 -9.1580 2.00000
132 -9.0983 2.00000
133 -9.0769 2.00000
134 -9.0250 2.00000
135 -8.9228 2.00000
136 -8.8405 2.00000
137 -8.7998 2.00000
138 -8.7837 2.00000
139 -8.7598 2.00000
140 -8.6841 2.00000
141 -8.6729 2.00000
142 -8.4436 2.00000
143 -8.3826 2.00000
144 -8.3276 2.00000
145 -8.2618 2.00000
146 -8.1234 2.00000
147 -8.0860 2.00000
148 -8.0534 2.00000
149 -7.9932 2.00000
150 -7.8892 2.00000
151 -7.8409 2.00000
152 -7.8202 2.00000
153 -7.7766 2.00000
154 -7.7675 2.00000
155 -7.6930 2.00000
156 -7.6466 2.00000
157 -7.6028 2.00000
158 -7.5482 2.00000
159 -7.5077 2.00000
160 -7.4028 2.00000
161 -7.3704 2.00000
162 -7.3231 2.00000
163 -7.2785 2.00000
164 -7.1937 2.00000
165 -7.1761 2.00000
166 -7.1382 2.00000
167 -7.1181 2.00000
168 -7.1017 2.00000
169 -7.0960 2.00000
170 -7.0822 2.00000
171 -7.0304 2.00000
172 -7.0090 2.00000
173 -6.9963 2.00000
174 -6.9817 2.00000
175 -6.9441 2.00000
176 -6.9143 2.00000
177 -6.8899 2.00000
178 -6.8654 2.00000
179 -6.8306 2.00000
180 -6.7987 2.00000
181 -6.7899 2.00000
182 -6.7733 2.00000
183 -6.7234 2.00000
184 -6.7168 2.00000
185 -6.6688 2.00000
186 -6.6638 2.00000
187 -6.6398 2.00000
188 -6.6173 2.00000
189 -6.5688 2.00000
190 -6.5503 2.00000
191 -6.5012 2.00000
192 -6.4563 2.00000
193 -6.4384 2.00000
194 -6.4181 2.00000
195 -6.3772 2.00000
196 -6.3593 2.00000
197 -6.3536 2.00000
198 -6.3350 2.00000
199 -6.3153 2.00000
200 -6.2692 2.00000
201 -6.2495 2.00000
202 -6.2065 2.00000
203 -6.1718 2.00000
204 -6.1563 2.00000
205 -6.1251 2.00000
206 -6.1035 2.00000
207 -6.0868 2.00000
208 -6.0731 2.00000
209 -6.0273 2.00000
210 -6.0079 2.00000
211 -5.9815 2.00000
212 -5.9732 2.00000
213 -5.9267 2.00000
214 -5.9190 2.00000
215 -5.8934 2.00000
216 -5.8867 2.00000
217 -5.8685 2.00000
218 -5.8461 2.00000
219 -5.8302 2.00000
220 -5.8038 2.00000
221 -5.7777 2.00000
222 -5.7483 2.00000
223 -5.7316 2.00000
224 -5.6867 2.00000
225 -5.6685 2.00000
226 -5.6580 2.00000
227 -5.6144 2.00000
228 -5.5939 2.00000
229 -5.5515 2.00000
230 -5.5283 2.00000
231 -5.5087 2.00000
232 -5.4954 2.00000
233 -5.4930 2.00000
234 -5.4373 2.00000
235 -5.4265 2.00000
236 -5.3754 2.00000
237 -5.3540 2.00000
238 -5.3325 2.00000
239 -5.3019 2.00000
240 -5.2836 2.00000
241 -5.2603 2.00000
242 -5.2301 2.00000
243 -5.2156 2.00000
244 -5.1833 2.00000
245 -5.1646 2.00000
246 -5.1523 2.00000
247 -5.0938 2.00000
248 -5.0818 2.00000
249 -5.0689 2.00000
250 -5.0567 2.00000
251 -5.0322 2.00000
252 -4.9879 2.00000
253 -4.9542 2.00000
254 -4.9435 2.00000
255 -4.9129 2.00000
256 -4.8927 2.00000
257 -4.8294 2.00000
258 -4.8187 2.00000
259 -4.7977 2.00000
260 -4.7620 2.00000
261 -4.7470 2.00000
262 -4.7129 2.00000
263 -4.6697 2.00000
264 -4.6203 2.00000
265 -4.6037 2.00000
266 -4.5371 2.00000
267 -4.4670 2.00000
268 -4.3778 2.00000
269 -4.3252 2.00000
270 -4.2915 2.00000
271 -4.2668 2.00000
272 -4.1301 2.00000
273 -4.1211 2.00000
274 -4.0866 2.00000
275 -4.0616 2.00000
276 -3.9728 2.00000
277 -3.9676 2.00000
278 -3.8455 2.00000
279 -3.7921 2.00000
280 -3.6857 2.00000
281 -3.5823 2.00000
282 -3.5437 2.00000
283 -3.4340 2.00000
284 -3.4188 2.00000
285 -3.4030 2.00000
286 -3.3874 2.00000
287 -3.2546 2.00000
288 -3.1130 2.00000
289 -3.0416 2.00000
290 -2.9644 2.00000
291 -2.9139 2.00000
292 -2.8831 2.00000
293 -2.8482 2.00000
294 -2.8453 2.00000
295 -2.8296 2.00000
296 -2.7921 2.00000
297 -2.7606 2.00000
298 -2.7314 2.00000
299 -2.7190 2.00000
300 -2.6567 2.00000
301 -2.6113 2.00000
302 -2.6070 2.00000
303 -2.5788 2.00000
304 -2.5386 2.00000
305 -2.4919 2.00000
306 -2.4725 2.00000
307 -2.4523 2.00000
308 -2.3666 2.00000
309 -2.3537 2.00000
310 -2.3493 2.00000
311 -2.3309 2.00000
312 -2.2991 2.00000
313 -2.2773 2.00000
314 -2.2646 2.00000
315 -2.2128 2.00000
316 -2.1975 2.00000
317 -2.1603 2.00000
318 -2.0569 2.00000
319 -1.9709 2.00000
320 -1.9198 2.00000
321 -1.8792 2.00000
322 -1.8408 2.00000
323 -1.8298 2.00000
324 -1.7921 2.00000
325 -1.7835 2.00000
326 -1.7680 2.00000
327 -1.7519 2.00000
328 -1.7223 2.00000
329 -1.6607 2.00000
330 -1.6230 2.00000
331 -1.6155 2.00000
332 -1.5400 2.00000
333 -1.5251 2.00000
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336 -1.4497 2.00000
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338 -1.3869 2.00000
339 -1.3752 2.00000
340 -1.2971 2.00000
341 -1.1834 2.00000
342 -0.8717 2.00236
343 -0.7015 2.04203
344 -0.6256 2.07044
345 -0.5301 1.97374
346 -0.5102 1.91142
347 0.5042 -0.00000
348 0.6152 -0.00000
349 0.8070 -0.00000
350 0.8687 -0.00000
351 1.0462 -0.00000
352 1.1780 -0.00000
353 1.6273 -0.00000
354 1.6435 -0.00000
355 1.7965 -0.00000
356 1.8188 -0.00000
357 1.8656 -0.00000
358 1.9356 -0.00000
359 1.9521 -0.00000
360 2.1369 -0.00000
361 2.2000 -0.00000
362 2.7057 -0.00000
363 2.9431 -0.00000
364 3.0403 -0.00000
365 3.0526 -0.00000
366 3.1000 -0.00000
367 3.1923 -0.00000
368 3.2153 -0.00000
369 3.2490 -0.00000
370 3.3343 -0.00000
371 3.3445 -0.00000
372 3.3851 -0.00000
373 3.4109 -0.00000
374 3.5012 -0.00000
375 3.5754 -0.00000
376 3.5806 -0.00000
377 3.6140 -0.00000
378 3.6363 -0.00000
379 3.7142 -0.00000
380 3.8023 -0.00000
381 3.8429 -0.00000
382 4.0154 -0.00000
383 4.0999 -0.00000
384 4.1997 -0.00000
385 4.4280 -0.00000
386 4.5930 -0.00000
387 4.6193 -0.00000
388 4.6559 -0.00000
389 4.6805 -0.00000
390 4.7006 -0.00000
391 4.7507 -0.00000
392 4.7762 -0.00000
393 4.8254 -0.00000
394 4.8513 -0.00000
395 4.8993 -0.00000
396 4.9670 0.00000
397 4.9871 0.00000
398 5.0132 0.00000
399 5.0363 0.00000
400 5.0583 0.00000
401 5.0754 0.00000
402 5.1219 0.00000
403 5.1339 0.00000
404 5.1652 0.00000
405 5.2494 0.00000
406 5.2770 0.00000
407 5.4044 0.00000
408 5.4478 0.00000
409 5.5006 0.00000
410 5.5631 0.00000
411 5.6358 0.00000
412 5.7026 0.00000
413 5.7339 0.00000
414 5.8342 0.00000
415 5.9077 0.00000
416 5.9816 0.00000
417 6.0188 0.00000
418 6.1231 0.00000
419 6.1827 0.00000
420 6.2058 0.00000
421 6.2483 0.00000
422 6.3049 0.00000
423 6.3569 0.00000
424 6.3916 0.00000
425 6.4077 0.00000
426 6.4625 0.00000
427 6.5415 0.00000
428 6.5944 0.00000
429 6.6267 0.00000
430 6.7043 0.00000
431 6.7379 0.00000
432 6.7511 0.00000
433 6.7672 0.00000
434 6.8168 0.00000
435 6.8267 0.00000
436 6.8837 0.00000
437 6.9213 0.00000
438 6.9521 0.00000
439 6.9697 0.00000
440 7.0195 0.00000
441 7.0345 0.00000
442 7.0623 0.00000
443 7.1131 0.00000
444 7.1668 0.00000
445 7.1782 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 17.933 -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
-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 8.396
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 -18.570
total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.453 -0.030 -0.318 -0.105 -0.003 -0.071
-4.358 2.233 0.286 0.052 0.243 0.067 0.003 0.046
-0.453 0.286 1.885 -0.201 0.248 0.204 -0.039 0.035
-0.030 0.052 -0.201 1.399 0.207 -0.039 0.119 0.027
-0.318 0.243 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.071 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 -3814.92100 77.56836 -2975.33985 -204.39533 2253.34896 1106.59246
Hartree 5995.43983 9650.83113 6520.72554 -334.01925 1150.95714 202.10132
E(xc) -2772.77613 -2774.65817 -2772.40270 1.06720 5.77932 4.86072
Local -10815.34490-18455.28353-12237.86182 566.56025 -3333.33577 -1229.92936
n-local -1260.29513 -1259.09352 -1258.11786 -7.87467 0.09929 -5.00084
augment 137.03739 139.32871 140.79839 -0.39016 2.27859 0.24696
Kinetic 11611.50608 11706.02098 11664.17515 -21.52759 -81.42485 -75.50296
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.0547668 -14.9869518 -17.7240764 -0.5795483 -2.2973223 3.3682988
in kB -12.4894309 -9.8231850 -11.6172310 -0.3798645 -1.5057779 2.2077486
external PRESSURE = -11.3099490 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 0.033676850 0.000000000 0.074235440 -0.000185589 0.000000000
0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.491E+02 -.135E+02 -.768E+02 0.527E+02 0.147E+02 0.791E+02 -.355E+01 -.114E+01 -.226E+01 -.766E-03 -.498E-04 -.688E-03
-.555E+02 0.705E+02 -.959E+02 0.560E+02 -.711E+02 0.965E+02 -.529E+00 0.662E+00 -.591E+00 -.404E-03 -.561E-03 -.635E-03
-.521E+02 -.252E+02 -.185E+02 0.527E+02 0.262E+02 0.182E+02 -.600E+00 -.104E+01 0.210E+00 -.551E-03 0.127E-03 -.135E-02
-.293E+02 -.311E+01 -.304E+01 0.329E+02 0.397E+01 0.568E+01 -.356E+01 -.847E+00 -.265E+01 -.412E-03 0.677E-04 -.447E-03
-.544E+02 -.755E+02 -.437E+01 0.545E+02 0.789E+02 0.269E+01 -.154E+00 -.338E+01 0.168E+01 0.674E-03 0.106E-02 -.964E-03
-.593E+02 -.813E+01 0.185E+01 0.588E+02 0.862E+01 -.299E+01 0.539E+00 -.498E+00 0.115E+01 0.552E-03 0.592E-03 -.550E-03
-.391E+02 0.109E+03 -.437E+02 0.387E+02 -.110E+03 0.434E+02 0.456E+00 0.106E+01 0.278E+00 0.661E-03 0.685E-03 -.871E-04
-.355E+02 0.149E+03 -.125E+03 0.352E+02 -.152E+03 0.126E+03 0.240E+00 0.293E+01 -.119E+01 -.844E-03 -.480E-03 -.117E-02
-.918E+01 0.693E+02 0.264E+02 0.666E+01 -.701E+02 -.299E+02 0.253E+01 0.787E+00 0.347E+01 -.151E-03 -.222E-03 -.758E-03
-.439E+02 0.231E+02 0.223E+02 0.410E+02 -.251E+02 -.252E+02 0.289E+01 0.194E+01 0.287E+01 0.751E-03 0.477E-03 -.302E-03
-.335E+02 0.228E+02 0.851E+01 0.348E+02 -.203E+02 -.297E+01 -.132E+01 -.252E+01 -.554E+01 -.498E-03 -.771E-03 0.593E-04
-.973E+02 -.441E+02 0.117E+03 0.988E+02 0.448E+02 -.118E+03 -.152E+01 -.692E+00 0.129E+01 0.968E-03 0.909E-03 0.596E-03
-.612E+02 -.906E+02 0.927E+02 0.631E+02 0.921E+02 -.933E+02 -.194E+01 -.146E+01 0.604E+00 -.567E-04 -.620E-03 0.917E-03
0.364E+02 -.320E+01 0.101E+03 -.365E+02 -.356E-01 -.108E+03 0.119E+00 0.323E+01 0.674E+01 0.882E-03 0.712E-05 0.103E-02
0.147E+03 0.608E+02 -.540E+01 -.148E+03 -.615E+02 0.645E+01 0.135E+01 0.623E+00 -.105E+01 0.345E-03 -.887E-03 0.944E-03
0.129E+03 0.998E+02 0.433E+01 -.130E+03 -.101E+03 -.431E+01 0.147E+01 0.914E+00 -.100E-01 0.390E-03 -.174E-03 0.927E-03
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0.620E+02 -.841E+02 0.127E+02 -.635E+02 0.849E+02 -.120E+02 0.142E+01 -.822E+00 -.719E+00 -.932E-04 -.194E-03 0.857E-03
0.913E+02 -.602E+02 0.637E+02 -.933E+02 0.603E+02 -.637E+02 0.201E+01 -.577E-01 0.500E-01 -.293E-03 -.109E-02 0.101E-02
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0.135E+03 -.805E+02 0.650E+02 -.136E+03 0.815E+02 -.670E+02 0.106E+01 -.963E+00 0.205E+01 -.733E-03 0.864E-03 -.162E-03
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0.130E+03 -.929E+01 -.151E+02 -.132E+03 0.953E+01 0.148E+02 0.212E+01 -.248E+00 0.304E+00 -.114E-03 -.588E-03 -.128E-02
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-.404E+02 -.480E+02 0.127E+02 0.397E+02 0.488E+02 -.863E+01 0.757E+00 -.688E+00 -.409E+01 0.273E-03 0.350E-03 0.242E-02
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0.114E+03 0.449E+02 0.798E+02 -.115E+03 -.455E+02 -.801E+02 0.902E+00 0.695E+00 0.316E+00 0.260E-03 -.103E-02 -.481E-03
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0.373E+02 -.160E+02 -.698E+02 -.390E+02 0.177E+02 0.756E+02 0.169E+01 -.171E+01 -.574E+01 -.342E-03 -.411E-03 -.164E-02
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0.330E+01 -.262E+02 -.161E+02 -.933E+01 0.296E+02 0.185E+02 0.601E+01 -.345E+01 -.242E+01 -.486E-03 0.121E-02 -.346E-03
0.369E+02 -.377E+02 0.104E+03 -.374E+02 0.383E+02 -.107E+03 0.460E+00 -.549E+00 0.264E+01 0.375E-03 0.500E-03 -.646E-04
0.971E+02 -.621E+02 0.128E+03 -.980E+02 0.630E+02 -.129E+03 0.894E+00 -.938E+00 0.110E+01 0.307E-03 0.800E-03 -.521E-03
0.305E+02 0.416E+02 0.483E+02 -.269E+02 -.455E+02 -.513E+02 -.364E+01 0.391E+01 0.304E+01 0.709E-04 0.115E-02 0.131E-02
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0.566E+02 -.805E+00 0.402E+02 -.583E+02 0.345E+01 -.374E+02 0.168E+01 -.269E+01 -.283E+01 0.235E-03 0.462E-03 0.184E-02
0.826E+02 0.513E+02 0.429E+02 -.837E+02 -.519E+02 -.424E+02 0.111E+01 0.563E+00 -.413E+00 -.233E-03 0.102E-02 0.192E-02
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0.385E+02 -.105E+02 0.210E+02 -.409E+02 0.123E+02 -.179E+02 0.243E+01 -.176E+01 -.310E+01 -.165E-03 0.143E-03 0.107E-02
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0.579E+02 0.926E+02 0.745E+00 -.585E+02 -.933E+02 -.149E+01 0.572E+00 0.757E+00 0.733E+00 0.592E-03 0.100E-03 -.274E-03
0.140E+03 0.970E+02 0.384E+02 -.142E+03 -.988E+02 -.386E+02 0.242E+01 0.178E+01 0.187E+00 0.902E-03 0.387E-03 0.698E-03
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-.183E+02 0.321E+00 -.754E+02 0.153E+02 0.501E+01 0.775E+02 0.300E+01 -.535E+01 -.211E+01 0.579E-03 0.454E-03 -.139E-02
0.774E+02 0.657E+02 0.530E+02 -.792E+02 -.674E+02 -.545E+02 0.178E+01 0.164E+01 0.148E+01 0.749E-03 0.135E-02 -.603E-03
0.715E+02 0.627E+02 0.142E+02 -.736E+02 -.635E+02 -.145E+02 0.208E+01 0.805E+00 0.338E+00 0.130E-02 -.479E-03 -.137E-02
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-.474E+02 -.538E+02 0.336E+02 0.445E+02 0.536E+02 -.375E+02 0.298E+01 0.155E+00 0.392E+01 0.558E-03 0.201E-04 -.427E-03
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0.238E+02 -.384E+02 -.135E+03 -.255E+02 0.393E+02 0.138E+03 0.162E+01 -.908E+00 -.269E+01 0.400E-03 -.458E-03 -.174E-03
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0.408E+02 -.339E+02 0.625E+02 -.440E+02 0.388E+02 -.649E+02 0.315E+01 -.491E+01 0.236E+01 -.385E-04 -.694E-03 0.906E-03
0.662E+02 0.830E+02 0.156E+03 -.668E+02 -.846E+02 -.158E+03 0.609E+00 0.165E+01 0.113E+01 -.261E-03 -.451E-03 -.328E-03
0.842E+02 0.474E+02 0.161E+03 -.852E+02 -.482E+02 -.162E+03 0.999E+00 0.851E+00 0.174E+01 -.679E-04 -.100E-03 -.300E-03
0.186E+02 0.146E+02 0.301E+02 -.143E+02 -.202E+02 -.287E+02 -.431E+01 0.552E+01 -.133E+01 -.138E-03 -.818E-03 0.337E-04
-.843E+01 -.111E+03 -.656E+02 0.874E+01 0.113E+03 0.669E+02 -.309E+00 -.191E+01 -.126E+01 -.788E-03 -.147E-02 0.163E-03
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0.630E+02 -.396E+01 0.328E+02 -.671E+02 0.588E+01 -.392E+02 0.404E+01 -.192E+01 0.650E+01 -.235E-03 -.391E-03 -.570E-04
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-----------------------------------------------------------------------------------------------
0.886E+01 0.501E+01 0.604E+02 0.448E-12 -.316E-12 -.547E-12 -.889E+01 -.505E+01 -.604E+02 -.676E-02 -.597E-02 0.159E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61865 6.02512 11.86860 0.021830 0.029975 0.004894
0.31503 6.69018 12.46689 -0.009137 0.004922 -0.005052
0.40289 7.96398 11.88747 0.010823 0.017700 0.002299
12.79395 8.11237 10.85598 -0.001707 0.012507 -0.013213
1.32709 8.90774 12.32296 -0.000470 0.001289 -0.001149
2.13950 8.49384 13.37181 0.010112 -0.010567 0.016202
2.06401 7.21105 0.46254 0.003202 -0.012680 0.009349
1.15604 6.25795 0.01597 -0.001431 0.002934 0.000482
2.91611 7.17985 1.67875 0.000444 -0.015520 0.011059
3.03699 9.32339 0.74235 -0.016722 -0.033968 -0.004805
3.68282 9.07550 3.10926 -0.009087 -0.007508 -0.004914
4.61634 10.10043 3.25080 0.006453 0.008025 -0.004227
4.70208 10.81227 4.44858 -0.003504 -0.004633 -0.002770
3.84916 10.47841 5.49858 0.000758 -0.005124 -0.019052
2.92001 9.43804 5.36501 0.005382 0.009229 -0.000792
2.83729 8.73757 4.17518 0.001688 0.013870 0.009833
4.49821 12.28197 7.01661 -0.021218 -0.017254 -0.009411
5.88603 12.38521 7.04673 0.030458 0.010961 0.004993
6.43530 0.04472 7.61958 -0.001537 -0.002372 0.006577
5.62679 1.05284 8.14752 0.013591 0.001363 0.010555
4.23383 0.95601 8.07244 -0.011328 0.013505 0.012550
3.69188 13.30425 7.50383 0.004069 0.008853 0.005750
7.18800 2.07679 9.84302 -0.011899 0.038372 0.013269
7.30875 3.44824 10.41440 -0.001705 -0.008849 -0.003287
6.34852 4.26264 9.80561 0.001843 -0.013749 -0.006998
5.65984 3.46519 8.76531 0.028205 0.007738 0.035660
6.14630 5.59348 10.16001 -0.003406 0.013680 -0.007896
7.02214 6.07776 11.12481 0.003465 0.007675 -0.004908
8.00198 5.27100 11.70923 0.008016 0.025910 0.003226
8.16941 3.92601 11.39780 0.006595 -0.003557 0.004477
8.85816 6.12608 12.56281 -0.023959 0.001253 -0.026689
7.21713 7.47235 11.60881 0.006617 0.001732 -0.006146
9.28377 8.58645 12.55331 0.004674 -0.002510 -0.006916
10.28838 8.52963 0.05568 -0.002649 -0.011759 0.000377
11.27939 9.50269 0.08529 -0.009934 -0.010380 0.001735
11.25031 10.55727 12.64767 0.018321 0.013605 0.007589
10.21438 10.66034 11.72002 -0.015177 -0.010303 -0.007556
9.23318 9.67453 11.66689 -0.000859 0.003499 -0.014712
12.61030 12.00267 0.42376 0.006324 -0.003604 0.018484
0.47965 12.10540 0.79819 -0.001628 -0.009639 -0.008236
0.79925 12.50403 2.10239 -0.005663 -0.004147 -0.005178
13.23962 12.83413 2.99579 0.002780 0.000546 -0.000755
11.90534 12.80610 2.56737 -0.002593 0.002581 0.000523
11.58609 12.37751 1.29532 -0.003000 -0.004667 -0.002607
12.59011 12.35199 5.29056 -0.010717 -0.014842 -0.022411
12.64485 13.06519 6.57087 -0.006407 0.001700 0.010027
0.19318 0.48183 6.50497 -0.000517 -0.000710 0.008928
0.67344 0.53452 5.08065 0.027779 0.018751 -0.022743
0.61329 1.17270 7.63864 -0.004322 -0.004721 -0.002873
13.31713 0.99931 8.78839 -0.004648 0.006380 -0.003707
12.15430 0.23377 8.76488 0.006971 0.006495 -0.013926
11.82176 12.92217 7.67610 0.010678 0.010474 0.003550
11.46112 0.33793 10.05990 0.030281 0.025732 0.010616
0.04810 1.49385 10.20170 0.011469 0.015346 0.016443
11.92832 1.50386 12.21797 0.013862 0.007137 -0.008815
10.57917 1.51371 12.61707 0.004575 -0.001365 -0.003341
10.21543 1.95665 0.41630 -0.000230 -0.000179 0.011896
11.18887 2.42236 1.30178 0.003345 -0.003999 0.003764
12.53326 2.39380 0.92573 -0.007014 -0.000565 0.009320
12.90457 1.92576 13.14011 0.000569 -0.005480 -0.011920
9.79828 3.40806 3.06376 -0.009940 0.005376 0.001991
8.85032 4.05139 2.26059 0.004432 -0.003015 0.001895
7.78297 4.73102 2.85231 -0.000621 -0.002875 -0.008583
7.65452 4.77152 4.23853 -0.000695 -0.003274 -0.007536
8.59813 4.11265 5.03919 0.000016 -0.002810 -0.004386
9.65937 3.42922 4.45962 0.000631 -0.001611 0.006286
5.42512 5.39508 5.40619 -0.031471 -0.046131 -0.023722
5.15239 6.53321 6.35475 -0.002241 0.006547 0.000152
6.26174 7.38722 6.34387 -0.007358 0.013292 0.007532
7.20141 6.90086 5.31424 0.034059 -0.000039 -0.028855
6.41213 8.46593 7.21116 -0.014945 -0.011401 0.001693
5.34446 8.67054 8.07205 0.003201 -0.004283 -0.001753
4.19006 7.88649 8.03288 0.002365 -0.015825 -0.007772
4.06116 6.78399 7.18584 -0.001178 0.003331 -0.000928
3.19078 8.50929 8.94374 -0.021802 -0.007509 0.014182
5.14818 9.76770 9.04720 0.008700 0.015500 0.011997
3.09022 10.79695 10.01871 0.008250 -0.013243 0.004045
1.72702 10.94954 9.74685 -0.001356 0.002854 0.007376
1.05888 12.11825 10.09852 -0.011238 0.003511 0.005250
1.76425 13.19741 10.63825 0.002112 -0.010633 -0.000639
3.09428 13.00258 11.02447 -0.008909 0.000929 0.002527
3.75095 11.80593 10.74091 -0.007898 -0.004062 0.007649
1.50118 3.64719 10.05610 -0.008564 -0.006883 0.002786
0.09994 3.06752 10.20723 0.018916 0.003997 -0.005959
12.57786 3.62687 9.21888 -0.027599 -0.000393 -0.005299
12.97794 4.33792 8.13974 0.011807 -0.007412 0.000416
0.91581 4.53334 7.86396 -0.003911 -0.019986 0.016845
1.87061 4.19169 8.75869 -0.009328 -0.012044 -0.018393
11.09112 5.89863 7.92857 0.011076 0.004051 -0.027158
10.88733 7.02463 7.01373 0.006897 -0.008219 -0.006847
11.53340 6.73882 5.80191 0.002141 0.003645 -0.012502
12.31908 5.49540 5.98891 -0.003717 -0.016651 -0.002513
11.41306 7.56342 4.68648 -0.006477 0.002572 0.005468
10.65621 8.70959 4.90194 0.003210 -0.007756 0.018548
10.13351 9.04265 6.15386 0.006960 -0.018911 0.015652
10.20703 8.20781 7.25601 0.004463 -0.006149 -0.004812
9.35936 10.28962 6.03020 -0.008286 0.020227 0.003316
10.12557 9.69196 3.92334 -0.000161 0.006647 0.016594
8.64564 11.71770 4.14622 -0.007207 0.020566 0.000689
7.85133 11.60233 3.00148 0.003866 0.002864 0.012965
7.05812 12.67276 2.59068 -0.005767 0.021914 0.008959
7.03074 0.38886 3.33857 0.012433 -0.010174 0.009271
7.87042 0.51673 4.45021 -0.005051 -0.002411 -0.011376
8.69644 12.92768 4.84998 -0.004671 -0.007796 -0.011733
5.58678 1.74409 1.94274 0.001660 0.006540 0.012763
4.39746 2.46960 2.04865 -0.000500 0.003793 -0.013480
3.75646 2.87980 0.88296 -0.007950 0.005918 -0.007223
4.28333 2.56144 13.09804 -0.000668 -0.003350 0.006051
5.46882 1.83074 13.01738 -0.011176 0.003101 -0.008359
6.14077 1.42834 0.69996 0.001518 0.001346 -0.000684
12.08016 6.91677 10.95107 0.007859 0.011197 -0.000494
3.41860 8.49761 1.83591 -0.001118 0.001381 0.001834
6.19095 2.16395 8.83471 -0.014574 -0.014505 -0.006665
8.42241 7.46482 12.35895 -0.000304 -0.006874 -0.011030
13.42125 13.04872 4.39430 -0.011132 -0.007827 0.002016
12.28499 1.08625 10.90227 -0.019263 -0.000618 -0.019944
6.73206 5.65004 4.89372 0.000552 0.011024 -0.001141
3.79262 9.67408 9.48337 0.001926 0.004029 0.012022
12.05917 5.06357 7.33391 -0.011165 -0.014714 -0.009419
9.33720 10.60182 4.66745 0.000230 0.003681 0.005436
3.81465 11.10692 6.71809 0.010894 0.033754 0.031307
12.19157 4.90464 12.11423 0.001543 -0.033793 0.019330
12.55187 9.01815 10.07041 0.001834 -0.016842 0.005120
3.11590 6.24842 2.44347 -0.000124 0.012960 0.009171
3.34678 10.49559 0.60306 0.001151 0.023676 -0.017394
12.28183 11.50181 12.64108 -0.005297 -0.015179 -0.006762
7.77003 1.06212 10.18454 -0.009271 -0.005226 0.001317
4.80427 3.84119 7.97567 0.007049 0.003500 0.008652
9.77592 5.76513 13.28171 -0.004903 0.002665 -0.002627
6.50270 8.44157 11.39942 0.027930 -0.012458 0.000707
10.94536 2.79476 2.61549 -0.000083 -0.005202 -0.006600
11.97892 11.31965 5.04924 -0.014297 -0.017217 -0.002952
1.50217 1.27161 4.57846 0.008499 -0.000015 -0.003728
10.38790 13.34185 10.31155 -0.035337 -0.015179 0.012539
2.26196 3.72436 11.02719 0.000621 -0.013298 0.007088
1.23300 1.01532 10.83992 0.010521 0.000018 0.007799
4.72609 4.44522 5.11871 -0.000438 0.012259 0.005438
8.19742 7.45893 4.87454 0.010662 0.004164 0.000197
2.05211 8.10817 9.15493 -0.021862 -0.005962 0.011912
5.96033 10.60846 9.38617 0.011713 0.007575 -0.005091
6.20417 1.45999 3.14743 -0.012137 0.020278 -0.027040
10.53775 5.69330 9.00731 -0.003689 -0.004788 0.015458
13.07154 4.93425 5.21185 -0.003152 -0.010088 0.010064
8.80365 10.90776 6.93533 0.003024 -0.003534 -0.017208
10.26740 9.71129 2.71554 0.004848 0.000886 -0.000998
1.37212 9.91553 11.91610 -0.015194 -0.006684 -0.013774
1.05784 5.27127 0.46856 0.015936 -0.004826 0.021735
5.25263 10.37307 2.41188 0.000175 -0.006646 -0.012935
5.41015 11.63331 4.54417 0.007165 -0.001448 -0.006171
2.24181 9.21810 6.18964 -0.002037 0.010187 0.013310
2.09681 7.94637 4.05952 -0.002789 0.006045 0.006110
6.52962 11.57999 6.69987 0.004010 0.002275 0.000006
7.51922 0.10361 7.70540 -0.004054 -0.015586 0.000181
3.60955 1.73813 8.49841 0.000689 -0.000830 0.002527
2.61435 13.15933 7.49685 0.010047 0.017445 0.009096
5.38311 6.21083 9.68806 0.015917 0.006714 0.009898
8.94840 3.31843 11.85912 -0.010650 -0.002356 -0.004272
10.31012 7.72087 0.77802 0.004370 -0.001028 0.001421
12.05490 9.45958 0.84856 -0.006044 -0.009625 0.004169
10.17159 11.50931 11.04068 -0.001643 -0.002040 -0.009090
8.42983 9.76324 10.93635 0.008105 0.004307 -0.011971
1.27790 11.84921 0.10168 -0.001782 -0.003543 -0.001611
1.84168 12.54036 2.42132 -0.005490 -0.002744 -0.012224
11.10761 13.09591 3.25077 0.002197 0.001302 -0.002270
10.54667 12.30463 0.97869 -0.001741 0.003548 0.006226
1.47605 1.83609 7.60804 0.008434 0.003821 -0.006435
10.95973 12.25377 7.70757 -0.005840 -0.004362 0.001546
9.81289 1.14000 11.94049 -0.002782 -0.003766 -0.000479
9.16787 1.91485 0.71293 0.002007 0.000451 0.005291
13.29117 2.71451 1.64233 0.001436 -0.004462 -0.003162
0.49146 1.85743 12.88455 0.008083 -0.006213 -0.012503
8.98178 4.08995 1.18256 0.001583 -0.001986 0.004295
7.06564 5.26595 2.22788 -0.000964 -0.000919 0.008069
8.50806 4.16124 6.12716 -0.004168 0.001084 -0.013013
10.40892 2.92595 5.07245 0.003051 0.000665 -0.009888
7.28503 9.11764 7.21970 0.012310 0.003710 -0.006989
3.16691 6.16531 7.16828 -0.012390 0.001429 0.004293
1.15236 10.14821 9.28973 -0.000451 -0.001801 0.000591
13.46039 12.17277 9.93805 -0.003273 0.014904 0.005364
3.58974 0.33518 11.53813 -0.004029 -0.001026 -0.003025
4.79086 11.68928 11.03208 0.006783 -0.020967 -0.002451
13.23845 3.40043 11.21659 0.003036 0.001734 0.006067
11.52063 3.45675 9.42011 0.012960 0.007126 -0.007092
1.18914 5.01250 6.92391 0.000604 0.002082 -0.010752
2.92246 4.41095 8.58063 0.003423 -0.005947 0.007425
11.84720 7.31559 3.71728 0.000709 -0.013020 0.007324
9.75650 8.45218 8.21832 -0.003688 0.009858 -0.005781
7.82921 10.66322 2.44900 0.000119 0.001348 0.009363
6.40267 12.55698 1.72886 -0.002793 0.011855 0.003167
7.85698 1.45300 5.00317 -0.003669 0.023896 0.001354
9.32800 13.02185 5.73081 0.005349 -0.008317 0.003508
4.01025 2.71525 3.03871 -0.001791 0.006924 -0.007880
2.83591 3.46013 0.96041 -0.002897 0.008534 -0.005237
5.88743 1.55481 12.04900 -0.003315 -0.000149 0.010586
7.07838 0.87885 0.62313 -0.009418 0.006910 0.003717
11.29538 6.66304 10.34230 0.005378 0.004180 -0.001323
3.76508 2.88682 12.19802 -0.004428 -0.004534 0.005558
-----------------------------------------------------------------------------------
total drift: -0.043153 -0.045065 0.047325
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5062029562 eV
energy without entropy= -1428.5546510325 energy(sigma->0) = -1428.52235231
d Force = 0.5778727E-04[ 0.135E-04, 0.102E-03] d Energy = 0.5993041E-04-0.214E-05
d Force =-0.1237534E+00[-0.124E+00,-0.124E+00] d Ewald =-0.1237530E+00-0.412E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.6167275E-03 (-0.7609275E-02)
number of electron 692.0000046 magnetization
augmentation part 29.5135287 magnetization
free energy = -0.142850682129E+04 energy without entropy= -0.142855520858E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.1449494E-03 (-0.1848198E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5132883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8432
0.8432
free energy = -0.142850696624E+04 energy without entropy= -0.142855526316E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) : 0.1285384E-04 (-0.5554947E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5132856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3799
0.9538 1.8060
free energy = -0.142850695338E+04 energy without entropy= -0.142855526491E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) : 0.2588284E-05 (-0.3821051E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5132856 magnetization
free energy = -0.142850695079E+04 energy without entropy= -0.142855519676E+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 -57.1296 2 -55.2154 3 -55.2342 4 -57.1514 5 -55.0758
6 -55.2825 7 -55.2978 8 -55.1814 9 -57.2216 10 -57.2440
11 -55.3422 12 -54.4223 13 -54.3035 14 -55.8568 15 -54.3597
16 -54.4728 17 -55.6709 18 -54.2494 19 -54.3481 20 -55.3976
21 -54.4040 22 -54.2408 23 -57.4134 24 -55.5216 25 -55.5180
26 -57.4571 27 -55.4198 28 -55.5270 29 -55.4919 30 -55.3391
31 -57.3857 32 -57.4367 33 -55.3075 34 -54.1091 35 -54.0591
36 -55.4151 37 -53.8673 38 -54.1301 39 -55.5576 40 -54.1242
41 -54.2910 42 -55.2377 43 -54.2509 44 -54.1080 45 -57.2898
46 -55.3182 47 -55.3987 48 -57.2826 49 -55.2671 50 -55.4694
51 -55.2411 52 -55.1877 53 -56.9298 54 -57.4773 55 -55.3600
56 -54.1924 57 -54.2813 58 -55.6850 59 -54.1626 60 -54.2587
61 -55.9654 62 -54.3690 63 -54.5453 64 -55.3864 65 -54.6544
66 -54.4974 67 -57.1980 68 -55.3750 69 -55.3781 70 -57.2643
71 -55.2216 72 -55.3218 73 -55.3666 74 -55.2986 75 -57.3064
76 -57.1564 77 -55.2901 78 -54.1530 79 -54.2071 80 -55.7330
81 -54.1179 82 -54.1705 83 -56.4390 84 -55.0070 85 -55.0040
86 -56.0170 87 -55.1646 88 -54.6047 89 -57.8519 90 -55.5840
91 -55.5887 92 -57.6980 93 -55.3980 94 -55.4245 95 -55.4070
96 -55.3876 97 -57.3329 98 -57.2760 99 -55.4263 100 -54.5280
101 -54.4164 102 -55.8449 103 -54.2962 104 -54.5040 105 -55.4467
106 -53.7762 107 -53.8394 108 -53.6404 109 -53.9704 110 -54.0376
111 -70.2565 112 -70.6001 113 -70.8950 114 -70.8506 115 -70.6719
116 -70.5502 117 -70.5786 118 -70.6809 119 -71.1690 120 -70.7856
121 -77.2507 122 -75.8226 123 -75.7954 124 -75.9226 125 -75.9798
126 -76.8378 127 -76.0836 128 -76.1776 129 -76.1263 130 -76.1394
131 -77.2916 132 -76.0679 133 -75.9178 134 -75.5132 135 -75.7427
136 -77.1818 137 -75.8313 138 -76.0020 139 -75.9947 140 -75.8659
141 -77.1186 142 -76.6774 143 -76.4253 144 -76.0530 145 -75.9711
146 -37.9355 147 -38.0889 148 -37.6056 149 -37.6179 150 -37.7390
151 -37.7487 152 -37.4669 153 -37.4912 154 -37.7353 155 -37.6374
156 -38.3886 157 -38.1949 158 -37.2636 159 -37.3910 160 -36.9362
161 -37.2621 162 -37.3123 163 -37.4022 164 -37.5569 165 -37.4207
166 -38.2734 167 -38.1046 168 -37.2381 169 -37.7049 170 -37.3967
171 -37.4237 172 -37.6077 173 -37.7079 174 -38.0204 175 -37.8545
176 -38.1693 177 -38.2525 178 -37.2587 179 -37.6664 180 -37.3586
181 -37.1873 182 -37.8552 183 -38.0918 184 -38.1691 185 -37.7273
186 -38.3160 187 -38.3518 188 -37.6899 189 -37.7339 190 -37.5903
191 -37.8043 192 -36.8733 193 -37.0315 194 -37.3253 195 -37.5639
196 -39.8379 197 -36.8019
E-fermi : -0.3720 XC(G=0): -7.3701 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9709 2.00000
2 -22.6790 2.00000
3 -22.6386 2.00000
4 -22.6180 2.00000
5 -22.6040 2.00000
6 -22.5569 2.00000
7 -22.5493 2.00000
8 -22.5210 2.00000
9 -22.4437 2.00000
10 -22.4230 2.00000
11 -22.3853 2.00000
12 -22.3742 2.00000
13 -22.3379 2.00000
14 -22.2488 2.00000
15 -22.2030 2.00000
16 -22.0845 2.00000
17 -22.0658 2.00000
18 -21.9621 2.00000
19 -21.9070 2.00000
20 -21.8709 2.00000
21 -21.8634 2.00000
22 -21.8425 2.00000
23 -21.7777 2.00000
24 -21.7184 2.00000
25 -21.4782 2.00000
26 -20.2689 2.00000
27 -19.9234 2.00000
28 -19.8720 2.00000
29 -19.8528 2.00000
30 -19.7546 2.00000
31 -19.7160 2.00000
32 -19.7072 2.00000
33 -19.6893 2.00000
34 -19.6459 2.00000
35 -19.3612 2.00000
36 -18.1547 2.00000
37 -18.0716 2.00000
38 -17.9556 2.00000
39 -17.9262 2.00000
40 -17.7274 2.00000
41 -17.2697 2.00000
42 -17.1163 2.00000
43 -17.0946 2.00000
44 -16.9595 2.00000
45 -16.8811 2.00000
46 -16.8248 2.00000
47 -16.7494 2.00000
48 -16.6702 2.00000
49 -16.5682 2.00000
50 -16.3871 2.00000
51 -16.0060 2.00000
52 -15.9318 2.00000
53 -15.8441 2.00000
54 -15.7341 2.00000
55 -15.5999 2.00000
56 -15.3469 2.00000
57 -15.2682 2.00000
58 -15.2199 2.00000
59 -15.0653 2.00000
60 -14.9842 2.00000
61 -14.9685 2.00000
62 -14.7633 2.00000
63 -14.7326 2.00000
64 -14.7013 2.00000
65 -14.4043 2.00000
66 -14.3243 2.00000
67 -14.2766 2.00000
68 -14.2012 2.00000
69 -14.1779 2.00000
70 -14.1531 2.00000
71 -14.0649 2.00000
72 -14.0127 2.00000
73 -13.9636 2.00000
74 -13.9552 2.00000
75 -13.9019 2.00000
76 -13.8406 2.00000
77 -13.6937 2.00000
78 -13.6289 2.00000
79 -13.4727 2.00000
80 -13.3597 2.00000
81 -13.0235 2.00000
82 -12.8989 2.00000
83 -12.8778 2.00000
84 -12.7526 2.00000
85 -12.6404 2.00000
86 -12.5505 2.00000
87 -12.5341 2.00000
88 -12.4802 2.00000
89 -12.4271 2.00000
90 -12.2671 2.00000
91 -12.1573 2.00000
92 -11.9909 2.00000
93 -11.9363 2.00000
94 -11.7190 2.00000
95 -11.6950 2.00000
96 -11.5977 2.00000
97 -11.4469 2.00000
98 -11.4295 2.00000
99 -11.3015 2.00000
100 -11.1814 2.00000
101 -11.1515 2.00000
102 -11.0503 2.00000
103 -11.0243 2.00000
104 -10.9808 2.00000
105 -10.9541 2.00000
106 -10.8777 2.00000
107 -10.8182 2.00000
108 -10.6689 2.00000
109 -10.6282 2.00000
110 -10.5492 2.00000
111 -10.5283 2.00000
112 -10.5053 2.00000
113 -10.3982 2.00000
114 -10.3547 2.00000
115 -10.3139 2.00000
116 -10.2527 2.00000
117 -10.2476 2.00000
118 -10.1786 2.00000
119 -10.1638 2.00000
120 -10.0800 2.00000
121 -10.0353 2.00000
122 -9.9843 2.00000
123 -9.8981 2.00000
124 -9.7794 2.00000
125 -9.6916 2.00000
126 -9.5522 2.00000
127 -9.4522 2.00000
128 -9.3970 2.00000
129 -9.3067 2.00000
130 -9.1943 2.00000
131 -9.1582 2.00000
132 -9.0980 2.00000
133 -9.0776 2.00000
134 -9.0250 2.00000
135 -8.9238 2.00000
136 -8.8400 2.00000
137 -8.7990 2.00000
138 -8.7827 2.00000
139 -8.7600 2.00000
140 -8.6839 2.00000
141 -8.6734 2.00000
142 -8.4444 2.00000
143 -8.3816 2.00000
144 -8.3279 2.00000
145 -8.2614 2.00000
146 -8.1232 2.00000
147 -8.0861 2.00000
148 -8.0534 2.00000
149 -7.9936 2.00000
150 -7.8894 2.00000
151 -7.8414 2.00000
152 -7.8210 2.00000
153 -7.7762 2.00000
154 -7.7674 2.00000
155 -7.6931 2.00000
156 -7.6470 2.00000
157 -7.6028 2.00000
158 -7.5482 2.00000
159 -7.5075 2.00000
160 -7.4032 2.00000
161 -7.3700 2.00000
162 -7.3226 2.00000
163 -7.2781 2.00000
164 -7.1935 2.00000
165 -7.1759 2.00000
166 -7.1381 2.00000
167 -7.1177 2.00000
168 -7.1013 2.00000
169 -7.0957 2.00000
170 -7.0819 2.00000
171 -7.0302 2.00000
172 -7.0090 2.00000
173 -6.9959 2.00000
174 -6.9812 2.00000
175 -6.9436 2.00000
176 -6.9141 2.00000
177 -6.8897 2.00000
178 -6.8657 2.00000
179 -6.8307 2.00000
180 -6.7989 2.00000
181 -6.7902 2.00000
182 -6.7734 2.00000
183 -6.7233 2.00000
184 -6.7170 2.00000
185 -6.6685 2.00000
186 -6.6638 2.00000
187 -6.6395 2.00000
188 -6.6169 2.00000
189 -6.5683 2.00000
190 -6.5496 2.00000
191 -6.5015 2.00000
192 -6.4563 2.00000
193 -6.4382 2.00000
194 -6.4180 2.00000
195 -6.3771 2.00000
196 -6.3592 2.00000
197 -6.3539 2.00000
198 -6.3350 2.00000
199 -6.3156 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3815.20651 78.20185 -2975.76151 -204.06288 2253.46167 1108.13834
Hartree 5995.34197 9651.26773 6520.41683 -333.94074 1150.89001 203.03280
E(xc) -2772.77229 -2774.65280 -2772.39888 1.06561 5.77905 4.86117
Local -10814.99383-18456.35017-12237.14256 566.15444 -3333.32411 -1232.31960
n-local -1260.28340 -1259.07862 -1258.11525 -7.90057 0.09153 -5.00985
augment 137.03423 139.32762 140.79587 -0.38732 2.27984 0.24793
Kinetic 11611.46319 11705.97184 11664.20810 -21.27342 -81.38329 -75.46509
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.1175658 -15.0134732 -17.6983034 -0.3448706 -2.2053001 3.4856937
in kB -12.5305925 -9.8405684 -11.6003381 -0.2260452 -1.4454621 2.2846950
external PRESSURE = -11.3238330 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 0.033676850 0.000000000 0.074235440 -0.000185589 0.000000000
0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.680E+02 -.716E+01 -.524E+02 0.738E+02 0.649E+01 0.539E+02 -.577E+01 0.657E+00 -.154E+01 -.137E-03 0.114E-03 -.183E-03
0.653E+01 -.259E+02 -.576E+02 -.824E+01 0.275E+02 0.628E+02 0.171E+01 -.166E+01 -.518E+01 0.746E-03 -.119E-03 -.552E-03
0.734E+02 0.117E+02 0.814E-01 -.791E+02 -.125E+02 0.103E+01 0.573E+01 0.819E+00 -.111E+01 0.331E-03 -.521E-04 -.553E-03
-.341E+02 -.273E+02 0.652E+02 0.356E+02 0.297E+02 -.703E+02 -.153E+01 -.249E+01 0.515E+01 0.884E-04 0.153E-03 -.440E-03
-.411E+02 -.188E+02 0.138E+02 0.469E+02 0.200E+02 -.148E+02 -.576E+01 -.113E+01 0.981E+00 -.164E-03 0.196E-03 -.155E-03
-.408E+02 0.217E+02 0.634E+02 0.431E+02 -.230E+02 -.686E+02 -.233E+01 0.134E+01 0.525E+01 0.293E-03 -.761E-04 0.330E-03
0.242E+02 -.180E+02 -.569E+02 -.266E+02 0.194E+02 0.621E+02 0.240E+01 -.138E+01 -.522E+01 -.185E-03 0.479E-03 -.242E-03
0.230E+02 0.498E+02 0.548E+02 -.231E+02 -.548E+02 -.578E+02 0.552E-01 0.504E+01 0.300E+01 -.492E-03 0.536E-04 0.424E-03
0.382E+02 0.216E+02 0.613E+02 -.418E+02 -.223E+02 -.659E+02 0.353E+01 0.637E+00 0.464E+01 -.933E-04 0.279E-03 0.513E-03
-.654E-01 -.463E+02 -.371E+02 -.411E-01 0.514E+02 0.401E+02 0.104E+00 -.508E+01 -.295E+01 -.510E-03 -.626E-03 -.483E-03
-.277E+02 -.339E+02 -.467E+02 0.310E+02 0.344E+02 0.515E+02 -.335E+01 -.491E+00 -.477E+01 -.390E-03 -.442E-03 -.663E-04
0.381E+02 -.159E+02 -.447E+02 -.401E+02 0.172E+02 0.501E+02 0.208E+01 -.135E+01 -.535E+01 0.575E-03 -.945E-04 -.102E-03
0.440E+02 -.291E+02 -.180E+02 -.489E+02 0.322E+02 0.185E+02 0.484E+01 -.308E+01 -.435E+00 0.646E-03 0.139E-03 0.182E-03
-.144E+02 0.259E+02 0.248E+02 0.166E+02 -.274E+02 -.299E+02 -.222E+01 0.150E+01 0.507E+01 -.436E-03 0.166E-04 0.108E-03
-.398E+02 0.357E+02 0.208E+02 0.447E+02 -.386E+02 -.213E+02 -.494E+01 0.292E+01 0.467E+00 -.806E-03 0.125E-03 0.693E-03
0.562E+02 0.245E+01 0.317E+02 -.618E+02 -.430E+01 -.360E+02 0.559E+01 0.185E+01 0.431E+01 0.136E-03 0.595E-03 -.174E-03
0.919E+01 -.181E+02 0.176E+02 -.121E+02 0.199E+02 -.225E+02 0.290E+01 -.183E+01 0.486E+01 0.328E-03 -.157E-03 0.443E-03
-----------------------------------------------------------------------------------------------
0.889E+01 0.505E+01 0.604E+02 0.506E-12 0.355E-14 0.185E-12 -.893E+01 -.509E+01 -.603E+02 -.235E-02 -.976E-02 -.198E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61915 6.02563 11.86881 -0.003447 -0.018153 0.009405
0.31507 6.69055 12.46693 -0.000831 0.002028 0.003082
0.40308 7.96446 11.88755 -0.002456 0.002024 -0.003390
12.79397 8.11268 10.85572 0.006347 -0.005119 0.005529
1.32716 8.90772 12.32304 0.005916 0.001345 0.004825
2.13953 8.49346 13.37202 0.002678 -0.009678 0.004999
2.06401 7.21066 0.46273 0.010308 -0.004466 0.014202
1.15603 6.25792 0.01613 -0.005416 -0.001773 -0.001891
2.91628 7.17966 1.67927 -0.009193 -0.007948 -0.006720
3.03657 9.32277 0.74207 0.004467 0.013680 0.000887
3.68272 9.07540 3.10906 -0.007844 -0.000732 0.000482
4.61622 10.10027 3.25050 0.008199 0.011565 0.000816
4.70189 10.81204 4.44843 0.002973 0.000238 -0.006100
3.84920 10.47864 5.49861 0.002571 0.000622 -0.009041
2.92019 9.43848 5.36518 -0.004304 0.002178 0.003991
2.83745 8.73806 4.17537 -0.001236 0.008009 0.004859
4.49837 12.28209 7.01650 -0.010371 -0.001577 0.000310
5.88659 12.38526 7.04676 0.005069 0.001331 -0.000305
6.43519 0.04464 7.61982 0.008103 0.004387 0.008642
5.62686 1.05296 8.14790 0.002286 -0.008278 0.004059
4.23370 0.95636 8.07282 0.000980 0.012002 0.010316
3.69213 13.30465 7.50410 0.005482 -0.002373 -0.001226
7.18763 2.07697 9.84318 0.004721 0.014763 0.019490
7.30887 3.44826 10.41451 -0.002407 -0.007666 -0.001183
6.34874 4.26263 9.80569 -0.000269 0.000170 -0.002771
5.66018 3.46511 8.76579 0.008090 0.014212 0.015660
6.14638 5.59386 10.15989 0.001090 -0.001373 -0.008354
7.02222 6.07806 11.12460 0.003899 0.006612 -0.004599
8.00201 5.27132 11.70900 0.008775 0.008729 0.000973
8.16957 3.92598 11.39794 -0.000133 0.007108 0.001422
8.85794 6.12624 12.56238 -0.006147 -0.004977 -0.011843
7.21743 7.47270 11.60866 0.012378 -0.019165 -0.007990
9.28379 8.58625 12.55291 0.009308 0.001387 -0.002098
10.28825 8.52936 0.05551 -0.006022 -0.013480 0.000515
11.27906 9.50230 0.08536 0.003675 0.006017 0.000327
11.25022 10.55723 12.64776 0.011275 0.006015 0.005179
10.21409 10.66014 11.71982 0.005269 0.001353 0.000123
9.23320 9.67443 11.66658 -0.006013 -0.002462 -0.013483
12.61033 12.00227 0.42394 0.001242 -0.000219 0.016464
0.47959 12.10512 0.79797 0.001530 -0.008834 -0.005773
0.79914 12.50383 2.10204 -0.007857 -0.001432 0.002920
13.23963 12.83407 2.99564 0.000746 0.000605 0.000272
11.90526 12.80619 2.56735 0.000055 0.001820 0.001601
11.58609 12.37746 1.29531 -0.001596 -0.004264 0.001310
12.58977 12.35181 5.29042 -0.004335 -0.011960 -0.021633
12.64478 13.06515 6.57078 -0.001183 0.002567 0.004461
0.19321 0.48173 6.50492 -0.000112 -0.000122 0.004752
0.67369 0.53462 5.08036 0.011677 0.005111 -0.008206
0.61315 1.17255 7.63864 -0.000153 -0.000865 -0.003616
13.31714 0.99972 8.78858 -0.000738 0.001783 -0.013951
12.15444 0.23408 8.76479 0.003831 0.007531 -0.006501
11.82207 12.92244 7.67611 -0.000700 0.002723 0.004070
11.46138 0.33822 10.05978 -0.016121 0.007948 0.024271
0.04842 1.49427 10.20172 0.003306 0.006944 0.014240
11.92856 1.50404 12.21787 -0.001531 0.002303 -0.013938
10.57923 1.51368 12.61704 0.010228 0.003448 0.005390
10.21543 1.95659 0.41646 0.002503 -0.003071 0.004390
11.18903 2.42218 1.30182 0.000480 -0.001366 0.005515
12.53340 2.39366 0.92554 -0.015715 -0.003056 0.006993
12.90474 1.92560 13.13981 0.001435 -0.000891 -0.002965
9.79815 3.40811 3.06397 -0.001915 -0.000322 -0.006029
8.85045 4.05131 2.26059 -0.001200 -0.000179 0.002911
7.78295 4.73093 2.85195 -0.002536 -0.001161 -0.001844
7.65457 4.77129 4.23816 -0.006224 0.004640 0.001034
8.59819 4.11249 5.03904 -0.004829 0.000819 -0.007451
9.65950 3.42907 4.45971 -0.002718 0.001004 0.005893
5.42458 5.39479 5.40595 0.004012 -0.003345 -0.011098
5.15234 6.53325 6.35468 -0.005018 0.004958 -0.002018
6.26168 7.38733 6.34371 -0.005622 0.002035 -0.001473
7.20176 6.90107 5.31384 0.009209 -0.013145 -0.018752
6.41191 8.46566 7.21114 -0.005227 0.001516 0.005269
5.34436 8.67031 8.07214 0.001537 0.000027 0.001543
4.18985 7.88631 8.03296 0.006957 -0.007893 -0.002751
4.06113 6.78419 7.18585 0.000287 -0.005155 -0.006919
3.19056 8.50889 8.94390 -0.018831 0.002595 0.018849
5.14828 9.76768 9.04734 0.005594 0.010392 0.009591
3.09028 10.79687 10.01906 0.001632 -0.018639 -0.001447
1.72703 10.94961 9.74709 -0.002684 0.009304 0.009727
1.05861 12.11838 10.09873 -0.007201 -0.007675 0.000188
1.76407 13.19724 10.63830 0.004582 -0.001938 0.002891
3.09402 13.00244 11.02455 -0.003722 -0.009538 -0.000812
3.75094 11.80575 10.74121 -0.006700 -0.001728 0.007511
1.50100 3.64677 10.05622 0.003021 0.001268 -0.000833
0.10001 3.06761 10.20723 0.014155 0.004082 -0.005272
12.57781 3.62689 9.21883 -0.017248 0.000411 -0.006674
12.97787 4.33771 8.13953 0.008953 -0.010846 0.007515
0.91574 4.53288 7.86401 -0.004526 -0.010858 0.002220
1.87053 4.19114 8.75857 -0.001208 -0.011844 -0.009127
11.09136 5.89850 7.92811 -0.007462 -0.002316 0.004721
10.88750 7.02429 7.01349 0.002605 0.004778 -0.005881
11.53366 6.73856 5.80168 -0.002807 0.003795 -0.006102
12.31905 5.49475 5.98877 -0.010726 -0.006325 0.002097
11.41300 7.56338 4.68652 -0.002127 0.000413 -0.000187
10.65619 8.70960 4.90229 0.005756 -0.010756 0.016717
10.13343 9.04263 6.15427 0.008323 -0.012599 0.003520
10.20705 8.20767 7.25605 0.004915 -0.012345 0.003592
9.35931 10.28998 6.03036 0.002316 0.001983 -0.009780
10.12572 9.69194 3.92376 -0.001951 0.010434 0.001659
8.64548 11.71807 4.14623 0.000489 0.004829 0.002329
7.85124 11.60246 3.00163 -0.003793 0.012270 0.007943
7.05795 12.67326 2.59088 0.004190 0.000035 0.009642
7.03087 0.38898 3.33880 -0.003626 0.005797 -0.003029
7.87033 0.51708 4.45018 0.003815 -0.005129 -0.001331
8.69635 12.92788 4.84992 -0.002980 -0.002253 -0.006252
5.58665 1.74443 1.94254 0.004831 0.002361 0.011472
4.39715 2.46987 2.04833 0.002972 0.002495 -0.010253
3.75604 2.88009 0.88270 -0.005848 0.004816 0.000933
4.28316 2.56142 13.09812 -0.001455 -0.002880 -0.001853
5.46865 1.83071 13.01731 -0.008861 0.001815 -0.000280
6.14085 1.42832 0.69984 -0.004961 0.005756 0.000067
12.08039 6.91676 10.95123 0.009307 0.019571 -0.004036
3.41850 8.49757 1.83585 -0.002211 -0.003204 0.004215
6.19077 2.16365 8.83493 -0.007312 0.005888 0.002201
8.42267 7.46486 12.35850 -0.003861 -0.006325 -0.009248
13.42120 13.04873 4.39427 -0.012461 -0.011610 -0.004103
12.28495 1.08676 10.90191 -0.018048 -0.002490 -0.012563
6.73192 5.65024 4.89336 0.006604 0.002230 -0.004505
3.79265 9.67373 9.48375 0.003369 0.009664 0.011322
12.05871 5.06303 7.33379 0.001573 -0.016917 -0.017290
9.33731 10.60184 4.66750 -0.006009 0.014031 0.006616
3.81487 11.10730 6.71850 0.007481 0.021736 0.014039
12.19202 4.90446 12.11471 0.017540 0.009266 0.009143
12.55176 9.01801 10.07013 -0.001797 -0.002590 -0.006489
3.11600 6.24856 2.44408 0.002666 0.003215 0.016372
3.34653 10.49554 0.60250 -0.009657 -0.016841 -0.011620
12.28198 11.50159 12.64130 -0.013069 -0.020470 -0.012395
7.76979 1.06205 10.18469 -0.016230 0.009316 -0.001939
4.80450 3.84163 7.97608 0.018536 -0.004876 0.017968
9.77566 5.76503 13.28156 -0.014171 0.007493 -0.010539
6.50318 8.44164 11.39926 0.013241 0.007879 -0.001653
10.94523 2.79464 2.61565 0.004776 -0.006376 -0.011165
11.97866 11.31934 5.04907 -0.009397 -0.009037 -0.001062
1.50236 1.27148 4.57826 0.016879 0.008309 -0.009420
10.38754 13.34174 10.31188 0.014565 0.004684 -0.001619
2.26189 3.72394 11.02734 -0.003472 -0.012665 0.001371
1.23299 1.01528 10.84008 0.011156 0.000861 0.007125
4.72605 4.44530 5.11867 -0.024401 -0.020356 -0.004372
8.19780 7.45885 4.87444 0.019514 0.010366 -0.004254
2.05177 8.10835 9.15543 -0.020151 -0.010046 0.008086
5.96048 10.60858 9.38596 0.007505 0.004701 -0.004662
6.20422 1.46040 3.14714 -0.009186 0.016704 -0.021144
10.53785 5.69335 9.00726 0.007254 0.000422 -0.004666
13.07164 4.93374 5.21202 0.003353 -0.015741 0.002084
8.80346 10.90799 6.93506 -0.005254 0.006792 0.000211
10.26753 9.71134 2.71581 0.004838 -0.001739 0.007094
1.37148 9.91509 11.91560 -0.009553 0.001300 -0.011730
1.05850 5.27132 0.46929 0.011279 -0.002723 0.016180
5.25251 10.37277 2.41154 0.000938 -0.005244 -0.012457
5.41006 11.63292 4.54403 0.008817 0.000389 -0.006861
2.24190 9.21854 6.18998 0.001057 0.010610 0.008457
2.09705 7.94690 4.05972 -0.005952 0.003733 0.007271
6.53005 11.57979 6.69975 0.001991 0.007795 0.002297
7.51914 0.10293 7.70533 -0.003123 -0.010980 0.002888
3.60925 1.73841 8.49865 0.001687 -0.000183 0.003234
2.61457 13.16006 7.49723 0.009239 0.014673 0.007876
5.38334 6.21138 9.68823 0.012457 0.006820 0.006567
8.94829 3.31806 11.85909 -0.008029 -0.001139 -0.001597
10.31040 7.72090 0.77815 0.000828 -0.003060 -0.000521
12.05475 9.45921 0.84879 -0.012067 -0.009539 -0.001029
10.17147 11.50915 11.04036 -0.001611 -0.003855 -0.007038
8.43008 9.76349 10.93587 0.006615 0.002057 -0.011761
1.27798 11.84907 0.10156 -0.002944 -0.004210 -0.002291
1.84146 12.54026 2.42089 -0.001543 -0.002667 -0.010938
11.10751 13.09601 3.25086 0.004526 0.000924 -0.004768
10.54666 12.30476 0.97895 -0.003467 0.002485 0.003466
1.47591 1.83590 7.60784 0.009508 0.004368 -0.006349
10.95994 12.25394 7.70763 -0.002850 -0.001544 0.002573
9.81299 1.13995 11.94065 -0.004929 -0.005055 -0.003993
9.16783 1.91488 0.71317 0.004433 0.000025 0.004259
13.29096 2.71430 1.64212 0.008939 -0.002118 0.001820
0.49155 1.85722 12.88417 0.010006 -0.005637 -0.011922
8.98179 4.08991 1.18275 0.004437 -0.002837 -0.002189
7.06529 5.26615 2.22803 0.002322 -0.003344 0.006319
8.50789 4.16130 6.12684 -0.004315 0.001141 -0.008133
10.40924 2.92584 5.07220 0.003506 -0.000127 -0.007440
7.28506 9.11746 7.21944 0.005255 -0.000330 -0.005550
3.16688 6.16567 7.16847 -0.015092 -0.001844 0.002976
1.15257 10.14840 9.28991 -0.003874 -0.005816 -0.001890
13.46016 12.17345 9.93827 -0.003534 0.011437 0.004364
3.58939 0.33492 11.53785 0.000587 0.006711 0.002100
4.79099 11.68842 11.03189 0.004520 -0.015851 -0.000292
13.23869 3.40047 11.21655 0.000727 0.003345 0.008878
11.52083 3.45698 9.41983 0.003503 0.004735 -0.003471
1.18893 5.01242 6.92381 0.000519 -0.002019 -0.003157
2.92256 4.41075 8.58087 -0.002827 -0.007768 0.006773
11.84734 7.31503 3.71734 -0.003439 -0.007869 0.010928
9.75624 8.45267 8.21831 0.000806 0.003641 -0.010004
7.82930 10.66321 2.44940 -0.001200 0.002238 0.007794
6.40266 12.55743 1.72908 -0.005542 0.012404 0.000831
7.85680 1.45349 5.00293 -0.002734 0.023060 0.002265
9.32812 13.02140 5.73076 0.003239 -0.004994 0.001939
4.01015 2.71551 3.03850 -0.002057 0.006831 -0.008695
2.83551 3.46063 0.96032 0.000065 0.005900 -0.007095
5.88747 1.55473 12.04922 -0.003560 -0.000635 0.004321
7.07853 0.87881 0.62322 -0.011473 0.008325 0.003071
11.29569 6.66335 10.34228 0.003628 0.000012 -0.001353
3.76481 2.88673 12.19821 -0.004093 -0.004434 0.002418
-----------------------------------------------------------------------------------
total drift: -0.041447 -0.042468 0.047822
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5069507932 eV
energy without entropy= -1428.5551967591 energy(sigma->0) = -1428.52303278
d Force = 0.7399571E-03[ 0.429E-03, 0.105E-02] d Energy = 0.7478370E-03-0.788E-05
d Force = 0.7367148E-01[ 0.727E-01, 0.746E-01] d Ewald = 0.7367156E-01-0.747E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000748 1 .order -0.000740 -0.001051 -0.000429
(g-gl).g = 0.311E-02 g.g = 0.321E-02 gl.gl = 0.370E-02
g(Force) = 0.321E-02 g(Stress)= 0.000E+00 ortho = 0.115E-03
gamma = 0.83900
trial = 0.31777
opt step = 0.53692 (harmonic = 0.53692) maximal distance =0.00123707
next E = -1428.507091 (d E = -0.00089)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.9444474E-04 (-0.3629553E-02)
number of electron 692.0000047 magnetization
augmentation part 29.5131472 magnetization
free energy = -0.142850704783E+04 energy without entropy= -0.142855526586E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.7119364E-04 (-0.9050664E-04)
number of electron 692.0000047 magnetization
augmentation part 29.5129724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8308
0.8308
free energy = -0.142850711902E+04 energy without entropy= -0.142855524969E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 724
total energy-change (2. order) : 0.6610615E-05 (-0.2546649E-05)
number of electron 692.0000047 magnetization
augmentation part 29.5129724 magnetization
free energy = -0.142850711241E+04 energy without entropy= -0.142855525205E+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 -57.1280 2 -55.2163 3 -55.2346 4 -57.1524 5 -55.0764
6 -55.2836 7 -55.2984 8 -55.1822 9 -57.2232 10 -57.2434
11 -55.3435 12 -54.4232 13 -54.3042 14 -55.8574 15 -54.3609
16 -54.4733 17 -55.6710 18 -54.2496 19 -54.3478 20 -55.3980
21 -54.4042 22 -54.2401 23 -57.4127 24 -55.5217 25 -55.5181
26 -57.4564 27 -55.4200 28 -55.5266 29 -55.4917 30 -55.3392
31 -57.3849 32 -57.4377 33 -55.3077 34 -54.1090 35 -54.0587
36 -55.4145 37 -53.8671 38 -54.1303 39 -55.5573 40 -54.1240
41 -54.2904 42 -55.2368 43 -54.2506 44 -54.1076 45 -57.2898
46 -55.3181 47 -55.3981 48 -57.2828 49 -55.2665 50 -55.4695
51 -55.2413 52 -55.1872 53 -56.9276 54 -57.4782 55 -55.3589
56 -54.1914 57 -54.2804 58 -55.6836 59 -54.1618 60 -54.2584
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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 -3815.40286 78.63897 -2976.05195 -203.83356 2253.53968 1109.20467
Hartree 5995.31332 9651.51889 6520.13025 -333.88168 1150.81068 203.74909
E(xc) -2772.77005 -2774.64949 -2772.39659 1.06428 5.77873 4.86145
Local -10814.79692-18457.03863-12236.56655 565.85809 -3333.27888 -1234.05102
n-local -1260.27489 -1259.06949 -1258.11178 -7.92259 0.08694 -5.01197
augment 137.03242 139.32676 140.79445 -0.38475 2.28035 0.24849
Kinetic 11611.43954 11705.92614 11664.22409 -21.09051 -81.35860 -75.44521
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.1603625 -15.0477732 -17.6790021 -0.1907212 -2.1410978 3.5554960
in kB -12.5586435 -9.8630503 -11.5876871 -0.1250080 -1.4033808 2.3304469
external PRESSURE = -11.3364603 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 0.033676850 0.000000000 0.074235440 -0.000185589 0.000000000
0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.889E+01 0.504E+01 0.603E+02 0.160E-12 0.838E-12 -.355E-13 -.895E+01 -.511E+01 -.602E+02 0.163E-01 0.205E-01 -.395E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61949 6.02598 11.86896 -0.019182 -0.049764 0.012609
0.31510 6.69081 12.46696 0.004389 0.000150 0.008736
0.40320 7.96479 11.88760 -0.010670 -0.008549 -0.006631
12.79397 8.11290 10.85553 0.011240 -0.016766 0.017948
1.32721 8.90770 12.32310 0.009425 0.000840 0.008401
2.13956 8.49320 13.37216 -0.002272 -0.009127 -0.002103
2.06401 7.21040 0.46287 0.014153 0.000724 0.016637
1.15603 6.25790 0.01624 -0.007682 -0.004447 -0.002933
2.91639 7.17954 1.67963 -0.015304 -0.002871 -0.018133
3.03628 9.32234 0.74187 0.018621 0.046720 0.003875
3.68266 9.07534 3.10893 -0.006605 0.004612 0.003978
4.61614 10.10016 3.25030 0.008833 0.013538 0.003842
4.70175 10.81188 4.44832 0.007236 0.003672 -0.008328
3.84923 10.47880 5.49862 0.003353 0.003940 -0.002129
2.92032 9.43879 5.36529 -0.010648 -0.001831 0.007022
2.83757 8.73839 4.17551 -0.002760 0.004042 0.001333
4.49847 12.28217 7.01642 -0.003009 0.008620 0.006997
5.88697 12.38530 7.04678 -0.011918 -0.004890 -0.003716
6.43511 0.04458 7.61999 0.015182 0.007961 0.010195
5.62690 1.05304 8.14816 -0.005729 -0.014357 0.000713
4.23361 0.95661 8.07309 0.009074 0.010912 0.009232
3.69229 13.30492 7.50429 0.005813 -0.009051 -0.005180
7.18738 2.07709 9.84329 0.015687 -0.000775 0.023775
7.30895 3.44828 10.41459 -0.002583 -0.006993 0.000595
6.34889 4.26262 9.80574 -0.001711 0.008838 -0.000428
5.66041 3.46506 8.76612 -0.005976 0.019281 0.002872
6.14643 5.59412 10.15981 0.004024 -0.009350 -0.009170
7.02227 6.07827 11.12445 0.005134 0.007246 -0.005129
8.00203 5.27154 11.70885 0.010233 -0.002136 -0.000701
8.16969 3.92595 11.39804 -0.004633 0.013811 -0.000933
8.85779 6.12634 12.56209 0.005500 -0.009134 -0.002728
7.21763 7.47295 11.60855 0.016508 -0.033538 -0.009995
9.28380 8.58611 12.55263 0.012186 0.002987 0.000802
10.28815 8.52917 0.05539 -0.007237 -0.014690 0.000792
11.27883 9.50203 0.08541 0.012426 0.016471 -0.000419
11.25016 10.55720 12.64781 0.006708 0.001623 0.003337
10.21389 10.66000 11.71969 0.017905 0.008594 0.003902
9.23321 9.67437 11.66636 -0.008933 -0.005854 -0.013746
12.61035 12.00200 0.42406 -0.001864 0.000216 0.013582
0.47956 12.10492 0.79782 0.004479 -0.008737 -0.003402
0.79906 12.50370 2.10180 -0.008771 -0.000044 0.007059
13.23964 12.83404 2.99554 -0.000992 0.000707 0.001082
11.90520 12.80625 2.56733 0.000853 0.001319 0.001015
11.58609 12.37742 1.29530 -0.001044 -0.004442 0.005429
12.58953 12.35168 5.29031 -0.000320 -0.009772 -0.020930
12.64473 13.06512 6.57071 0.001988 0.003237 0.001159
0.19322 0.48166 6.50488 0.000246 0.000323 0.002106
0.67387 0.53470 5.08017 0.000986 -0.004246 0.001885
0.61305 1.17244 7.63864 0.002843 0.002070 -0.004106
13.31714 1.00000 8.78872 0.001485 -0.001027 -0.021143
12.15454 0.23429 8.76473 0.002440 0.009006 -0.002121
11.82228 12.92262 7.67612 -0.007992 -0.001142 0.004428
11.46156 0.33842 10.05969 -0.048796 -0.004514 0.032687
0.04864 1.49455 10.20174 -0.002071 0.001231 0.012726
11.92873 1.50417 12.21780 -0.011074 -0.000805 -0.018029
10.57928 1.51366 12.61702 0.012878 0.006551 0.011703
10.21543 1.95655 0.41656 0.003829 -0.005400 -0.001253
11.18914 2.42205 1.30185 -0.001878 0.000334 0.007149
12.53349 2.39356 0.92541 -0.020272 -0.005085 0.005164
12.90486 1.92550 13.13960 0.002565 0.002456 0.003429
9.79805 3.40815 3.06411 0.004101 -0.004416 -0.011847
8.85054 4.05126 2.26059 -0.005573 0.001970 0.003459
7.78293 4.73087 2.85170 -0.003767 -0.000893 0.002403
7.65461 4.77113 4.23791 -0.009901 0.009506 0.006321
8.59824 4.11238 5.03894 -0.007433 0.002930 -0.009817
9.65959 3.42897 4.45977 -0.005186 0.002808 0.005484
5.42420 5.39460 5.40578 0.027847 0.026180 -0.003495
5.15231 6.53327 6.35464 -0.007089 0.004049 -0.003867
6.26163 7.38741 6.34360 -0.004855 -0.005011 -0.007657
7.20201 6.90121 5.31356 -0.007771 -0.022080 -0.011855
6.41176 8.46547 7.21112 0.001298 0.009900 0.007349
5.34429 8.67016 8.07221 0.000014 0.002134 0.004514
4.18970 7.88619 8.03301 0.010100 -0.002844 0.000361
4.06111 6.78432 7.18586 0.001930 -0.009463 -0.010327
3.19041 8.50861 8.94402 -0.017059 0.009724 0.022583
5.14834 9.76767 9.04743 0.003816 0.006746 0.007948
3.09032 10.79681 10.01929 -0.003055 -0.021996 -0.004081
1.72705 10.94966 9.74725 -0.003735 0.013254 0.011749
1.05842 12.11847 10.09888 -0.004809 -0.014711 -0.002066
1.76395 13.19712 10.63834 0.006020 0.003581 0.005503
3.09384 13.00235 11.02461 -0.000428 -0.016157 -0.002599
3.75094 11.80563 10.74141 -0.006624 -0.001086 0.007580
1.50088 3.64647 10.05630 0.010892 0.006226 -0.003542
0.10006 3.06767 10.20722 0.011418 0.004107 -0.004753
12.57778 3.62691 9.21879 -0.010790 0.001301 -0.008960
12.97782 4.33756 8.13938 0.006715 -0.013543 0.012138
0.91570 4.53257 7.86405 -0.005499 -0.005134 -0.008722
1.87048 4.19075 8.75848 0.004324 -0.013380 -0.002834
11.09153 5.89841 7.92779 -0.020361 -0.005795 0.025527
10.88761 7.02405 7.01333 0.000073 0.012428 -0.005131
11.53384 6.73837 5.80152 -0.006422 0.003681 -0.001645
12.31902 5.49430 5.98867 -0.015515 0.001049 0.004310
11.41296 7.56335 4.68655 0.000870 -0.001307 -0.004243
10.65617 8.70960 4.90253 0.008162 -0.012653 0.015240
10.13338 9.04261 6.15456 0.009409 -0.008295 -0.004463
10.20706 8.20757 7.25607 0.004556 -0.015368 0.009119
9.35927 10.29023 6.03047 0.008901 -0.009932 -0.018839
10.12582 9.69193 3.92405 -0.002271 0.013046 -0.007556
8.64537 11.71832 4.14623 0.005352 -0.005635 0.003015
7.85118 11.60254 3.00173 -0.008137 0.018102 0.006581
7.05783 12.67360 2.59101 0.011142 -0.012764 0.011386
7.03096 0.38907 3.33896 -0.013910 0.015576 -0.011367
7.87027 0.51733 4.45016 0.009493 -0.006179 0.004703
8.69629 12.92801 4.84987 -0.001646 0.000811 -0.003015
5.58656 1.74467 1.94239 0.006133 -0.000263 0.008867
4.39693 2.47005 2.04812 0.006873 0.000875 -0.007190
3.75574 2.88029 0.88253 -0.004056 0.004064 0.005310
4.28304 2.56140 13.09818 -0.002225 -0.002479 -0.007164
5.46854 1.83068 13.01726 -0.008270 0.001427 0.005372
6.14091 1.42830 0.69975 -0.009653 0.009350 0.002092
12.08055 6.91676 10.95134 0.011124 0.025723 -0.006269
3.41843 8.49755 1.83581 -0.003057 -0.006990 0.006491
6.19064 2.16345 8.83508 -0.002918 0.018346 0.009222
8.42285 7.46489 12.35820 -0.005285 -0.004934 -0.009993
13.42116 13.04875 4.39426 -0.013588 -0.014240 -0.008656
12.28491 1.08712 10.90165 -0.017543 -0.002231 -0.007583
6.73183 5.65038 4.89311 0.010155 -0.002677 -0.008110
3.79267 9.67349 9.48400 0.004309 0.012232 0.011987
12.05838 5.06266 7.33372 0.009422 -0.019961 -0.023413
9.33738 10.60186 4.66755 -0.009852 0.020628 0.008472
3.81503 11.10757 6.71878 0.005600 0.013956 0.002828
12.19233 4.90434 12.11504 0.028214 0.035262 0.004254
12.55168 9.01791 10.06994 -0.003724 0.004725 -0.013457
3.11607 6.24865 2.44450 0.003956 -0.000631 0.021370
3.34636 10.49550 0.60212 -0.016450 -0.040975 -0.009364
12.28209 11.50143 12.64145 -0.017733 -0.024323 -0.014284
7.76962 1.06201 10.18479 -0.021494 0.017993 -0.003176
4.80467 3.84193 7.97637 0.025426 -0.008194 0.024002
9.77549 5.76497 13.28147 -0.019167 0.009508 -0.014522
6.50350 8.44169 11.39916 0.006034 0.020728 -0.004036
10.94515 2.79456 2.61576 0.007733 -0.007499 -0.013552
11.97848 11.31913 5.04894 -0.006921 -0.004015 -0.000545
1.50250 1.27138 4.57812 0.022568 0.012685 -0.013583
10.38730 13.34167 10.31212 0.046261 0.017593 -0.010018
2.26183 3.72365 11.02745 -0.006153 -0.013757 -0.002054
1.23298 1.01525 10.84019 0.011191 0.001272 0.006801
4.72603 4.44536 5.11865 -0.040224 -0.040923 -0.010779
8.19806 7.45880 4.87437 0.025031 0.013436 -0.007059
2.05153 8.10847 9.15577 -0.017828 -0.011811 0.006708
5.96058 10.60867 9.38582 0.005052 0.003103 -0.005412
6.20426 1.46068 3.14693 -0.006459 0.015009 -0.015166
10.53792 5.69339 9.00723 0.013923 0.003342 -0.016567
13.07171 4.93340 5.21213 0.006559 -0.020549 -0.001205
8.80333 10.90816 6.93488 -0.010285 0.013420 0.009029
10.26762 9.71138 2.71599 0.005583 -0.002848 0.011978
1.37103 9.91479 11.91526 -0.005818 0.006581 -0.010367
1.05896 5.27135 0.46979 0.008131 -0.001143 0.012418
5.25243 10.37255 2.41131 0.001280 -0.004378 -0.012141
5.41001 11.63266 4.54393 0.009870 0.001643 -0.007315
2.24197 9.21885 6.19021 0.003298 0.011141 0.005007
2.09721 7.94728 4.05986 -0.008131 0.002297 0.008049
6.53034 11.57966 6.69967 0.000778 0.011540 0.003832
7.51909 0.10246 7.70528 -0.002523 -0.007958 0.004796
3.60905 1.73860 8.49881 0.002407 0.000208 0.003706
2.61473 13.16056 7.49750 0.008366 0.013041 0.007154
5.38349 6.21175 9.68834 0.010124 0.007133 0.004186
8.94821 3.31781 11.85907 -0.006122 -0.000447 0.000243
10.31060 7.72092 0.77825 -0.001505 -0.004378 -0.001983
12.05465 9.45895 0.84895 -0.016023 -0.009641 -0.004339
10.17138 11.50904 11.04014 -0.001707 -0.005032 -0.005905
8.43025 9.76366 10.93554 0.005841 0.000577 -0.011633
1.27804 11.84898 0.10148 -0.003799 -0.004724 -0.002686
1.84132 12.54019 2.42059 0.001203 -0.002620 -0.010196
11.10743 13.09607 3.25092 0.005993 0.000821 -0.006462
10.54664 12.30485 0.97913 -0.004656 0.001844 0.001524
1.47581 1.83577 7.60770 0.010128 0.004692 -0.006314
10.96009 12.25406 7.70767 -0.000759 0.000491 0.003270
9.81306 1.13991 11.94075 -0.006517 -0.006037 -0.006571
9.16779 1.91490 0.71334 0.005883 -0.000264 0.003602
13.29083 2.71415 1.64197 0.014082 -0.000531 0.005124
0.49162 1.85707 12.88390 0.011092 -0.005211 -0.011557
8.98180 4.08988 1.18287 0.006433 -0.003322 -0.006619
7.06506 5.26629 2.22813 0.004532 -0.004938 0.005013
8.50778 4.16134 6.12661 -0.004426 0.001171 -0.004749
10.40946 2.92576 5.07203 0.003775 -0.000606 -0.005929
7.28507 9.11733 7.21926 0.000422 -0.003098 -0.004625
3.16686 6.16592 7.16861 -0.016762 -0.003794 0.002107
1.15272 10.14854 9.29003 -0.006223 -0.008532 -0.003567
13.45999 12.17392 9.93841 -0.003585 0.009262 0.003816
3.58915 0.33474 11.53766 0.003619 0.011965 0.005569
4.79108 11.68782 11.03176 0.002829 -0.012380 0.001216
13.23885 3.40050 11.21653 -0.000751 0.004542 0.010645
11.52096 3.45714 9.41964 -0.003061 0.003211 -0.001011
1.18878 5.01237 6.92374 0.000504 -0.004841 0.001818
2.92263 4.41061 8.58104 -0.006816 -0.009161 0.006202
11.84743 7.31464 3.71738 -0.006223 -0.004342 0.013214
9.75606 8.45301 8.21830 0.003762 -0.000449 -0.012831
7.82936 10.66319 2.44968 -0.002031 0.002693 0.006667
6.40265 12.55775 1.72922 -0.007285 0.013013 -0.000666
7.85667 1.45383 5.00277 -0.002156 0.022200 0.002551
9.32820 13.02109 5.73072 0.001793 -0.002679 0.000827
4.01008 2.71570 3.03836 -0.002241 0.006862 -0.009264
2.83523 3.46097 0.96026 0.002114 0.004181 -0.008455
5.88749 1.55468 12.04937 -0.003743 -0.000992 -0.000086
7.07863 0.87878 0.62328 -0.012915 0.009272 0.002582
11.29591 6.66356 10.34227 0.002133 -0.002945 -0.001534
3.76462 2.88666 12.19834 -0.003768 -0.004479 0.000635
-----------------------------------------------------------------------------------
total drift: -0.039897 -0.051128 0.053878
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5071124093 eV
energy without entropy= -1428.5552520501 energy(sigma->0) = -1428.52315896
d Force = 0.1620750E-03[ 0.283E-04, 0.296E-03] d Energy = 0.1616161E-03 0.459E-06
d Force = 0.4968154E-01[ 0.492E-01, 0.501E-01] d Ewald = 0.4968142E-01 0.125E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.4332262E-03 (-0.7977951E-02)
number of electron 692.0000049 magnetization
augmentation part 29.5131026 magnetization
free energy = -0.142850755225E+04 energy without entropy= -0.142855565466E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.1578965E-03 (-0.1981007E-03)
number of electron 692.0000049 magnetization
augmentation part 29.5133578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9406
0.9406
free energy = -0.142850771014E+04 energy without entropy= -0.142855584975E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.9196949E-05 (-0.6367460E-05)
number of electron 692.0000049 magnetization
augmentation part 29.5133578 magnetization
free energy = -0.142850770095E+04 energy without entropy= -0.142855579719E+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 -57.1295 2 -55.2160 3 -55.2349 4 -57.1517 5 -55.0763
6 -55.2835 7 -55.2990 8 -55.1826 9 -57.2236 10 -57.2449
11 -55.3438 12 -54.4240 13 -54.3052 14 -55.8576 15 -54.3618
16 -54.4735 17 -55.6708 18 -54.2492 19 -54.3471 20 -55.3976
21 -54.4039 22 -54.2393 23 -57.4124 24 -55.5219 25 -55.5184
26 -57.4557 27 -55.4204 28 -55.5271 29 -55.4918 30 -55.3395
31 -57.3850 32 -57.4362 33 -55.3077 34 -54.1089 35 -54.0582
36 -55.4146 37 -53.8668 38 -54.1300 39 -55.5572 40 -54.1242
41 -54.2901 42 -55.2369 43 -54.2506 44 -54.1078 45 -57.2905
46 -55.3172 47 -55.3973 48 -57.2830 49 -55.2654 50 -55.4680
51 -55.2395 52 -55.1858 53 -56.9293 54 -57.4780 55 -55.3580
56 -54.1907 57 -54.2798 58 -55.6831 59 -54.1610 60 -54.2579
61 -55.9646 62 -54.3684 63 -54.5452 64 -55.3857 65 -54.6539
66 -54.4975 67 -57.1989 68 -55.3751 69 -55.3781 70 -57.2649
71 -55.2210 72 -55.3220 73 -55.3669 74 -55.2983 75 -57.3083
76 -57.1574 77 -55.2900 78 -54.1532 79 -54.2082 80 -55.7334
81 -54.1178 82 -54.1710 83 -56.4392 84 -55.0078 85 -55.0043
86 -56.0178 87 -55.1654 88 -54.6053 89 -57.8515 90 -55.5840
91 -55.5890 92 -57.6984 93 -55.3980 94 -55.4246 95 -55.4070
96 -55.3878 97 -57.3332 98 -57.2755 99 -55.4267 100 -54.5280
101 -54.4162 102 -55.8445 103 -54.2973 104 -54.5043 105 -55.4459
106 -53.7751 107 -53.8395 108 -53.6393 109 -53.9691 110 -54.0363
111 -70.2550 112 -70.6004 113 -70.8939 114 -70.8531 115 -70.6708
116 -70.5499 117 -70.5784 118 -70.6802 119 -71.1694 120 -70.7859
121 -77.2511 122 -75.8232 123 -75.7959 124 -75.9257 125 -75.9812
126 -76.8371 127 -76.0821 128 -76.1746 129 -76.1241 130 -76.1378
131 -77.2884 132 -76.0701 133 -75.9199 134 -75.5130 135 -75.7430
136 -77.1837 137 -75.8331 138 -76.0028 139 -75.9987 140 -75.8677
141 -77.1163 142 -76.6760 143 -76.4259 144 -76.0529 145 -75.9692
146 -37.9372 147 -38.0886 148 -37.6072 149 -37.6184 150 -37.7402
151 -37.7487 152 -37.4665 153 -37.4924 154 -37.7379 155 -37.6365
156 -38.3909 157 -38.1949 158 -37.2652 159 -37.3896 160 -36.9346
161 -37.2647 162 -37.3140 163 -37.4017 164 -37.5567 165 -37.4208
166 -38.2715 167 -38.1023 168 -37.2345 169 -37.7033 170 -37.3955
171 -37.4232 172 -37.6078 173 -37.7085 174 -38.0201 175 -37.8559
176 -38.1666 177 -38.2523 178 -37.2576 179 -37.6687 180 -37.3586
181 -37.1861 182 -37.8547 183 -38.0969 184 -38.1664 185 -37.7258
186 -38.3157 187 -38.3511 188 -37.6880 189 -37.7325 190 -37.5884
191 -37.8026 192 -36.8710 193 -37.0328 194 -37.3252 195 -37.5628
196 -39.8354 197 -36.8018
E-fermi : -0.3713 XC(G=0): -7.3701 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9711 2.00000
2 -22.6795 2.00000
3 -22.6383 2.00000
4 -22.6144 2.00000
5 -22.6048 2.00000
6 -22.5541 2.00000
7 -22.5506 2.00000
8 -22.5205 2.00000
9 -22.4435 2.00000
10 -22.4217 2.00000
11 -22.3826 2.00000
12 -22.3765 2.00000
13 -22.3378 2.00000
14 -22.2487 2.00000
15 -22.2033 2.00000
16 -22.0849 2.00000
17 -22.0649 2.00000
18 -21.9614 2.00000
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20 -21.8738 2.00000
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22 -21.8404 2.00000
23 -21.7780 2.00000
24 -21.7194 2.00000
25 -21.4786 2.00000
26 -20.2687 2.00000
27 -19.9236 2.00000
28 -19.8710 2.00000
29 -19.8561 2.00000
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31 -19.7156 2.00000
32 -19.7089 2.00000
33 -19.6875 2.00000
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35 -19.3609 2.00000
36 -18.1550 2.00000
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65 -14.4038 2.00000
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93 -11.9360 2.00000
94 -11.7201 2.00000
95 -11.6949 2.00000
96 -11.5976 2.00000
97 -11.4472 2.00000
98 -11.4296 2.00000
99 -11.3011 2.00000
100 -11.1817 2.00000
101 -11.1511 2.00000
102 -11.0499 2.00000
103 -11.0250 2.00000
104 -10.9810 2.00000
105 -10.9551 2.00000
106 -10.8780 2.00000
107 -10.8176 2.00000
108 -10.6687 2.00000
109 -10.6276 2.00000
110 -10.5492 2.00000
111 -10.5288 2.00000
112 -10.5049 2.00000
113 -10.3983 2.00000
114 -10.3542 2.00000
115 -10.3141 2.00000
116 -10.2528 2.00000
117 -10.2474 2.00000
118 -10.1779 2.00000
119 -10.1635 2.00000
120 -10.0800 2.00000
121 -10.0352 2.00000
122 -9.9841 2.00000
123 -9.8982 2.00000
124 -9.7789 2.00000
125 -9.6909 2.00000
126 -9.5523 2.00000
127 -9.4519 2.00000
128 -9.3969 2.00000
129 -9.3065 2.00000
130 -9.1944 2.00000
131 -9.1578 2.00000
132 -9.0970 2.00000
133 -9.0785 2.00000
134 -9.0245 2.00000
135 -8.9261 2.00000
136 -8.8391 2.00000
137 -8.7972 2.00000
138 -8.7810 2.00000
139 -8.7598 2.00000
140 -8.6841 2.00000
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142 -8.4449 2.00000
143 -8.3805 2.00000
144 -8.3279 2.00000
145 -8.2599 2.00000
146 -8.1227 2.00000
147 -8.0859 2.00000
148 -8.0534 2.00000
149 -7.9940 2.00000
150 -7.8893 2.00000
151 -7.8421 2.00000
152 -7.8216 2.00000
153 -7.7763 2.00000
154 -7.7674 2.00000
155 -7.6930 2.00000
156 -7.6476 2.00000
157 -7.6025 2.00000
158 -7.5485 2.00000
159 -7.5073 2.00000
160 -7.4037 2.00000
161 -7.3699 2.00000
162 -7.3224 2.00000
163 -7.2779 2.00000
164 -7.1933 2.00000
165 -7.1755 2.00000
166 -7.1377 2.00000
167 -7.1173 2.00000
168 -7.1019 2.00000
169 -7.0956 2.00000
170 -7.0815 2.00000
171 -7.0301 2.00000
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174 -6.9801 2.00000
175 -6.9429 2.00000
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178 -6.8657 2.00000
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180 -6.7993 2.00000
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185 -6.6687 2.00000
186 -6.6636 2.00000
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190 -6.5488 2.00000
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195 -6.3768 2.00000
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198 -6.3350 2.00000
199 -6.3157 2.00000
200 -6.2690 2.00000
201 -6.2500 2.00000
202 -6.2060 2.00000
203 -6.1715 2.00000
204 -6.1568 2.00000
205 -6.1248 2.00000
206 -6.1037 2.00000
207 -6.0874 2.00000
208 -6.0744 2.00000
209 -6.0287 2.00000
210 -6.0085 2.00000
211 -5.9821 2.00000
212 -5.9734 2.00000
213 -5.9279 2.00000
214 -5.9196 2.00000
215 -5.8938 2.00000
216 -5.8866 2.00000
217 -5.8684 2.00000
218 -5.8458 2.00000
219 -5.8302 2.00000
220 -5.8037 2.00000
221 -5.7772 2.00000
222 -5.7485 2.00000
223 -5.7307 2.00000
224 -5.6866 2.00000
225 -5.6681 2.00000
226 -5.6592 2.00000
227 -5.6149 2.00000
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229 -5.5518 2.00000
230 -5.5283 2.00000
231 -5.5089 2.00000
232 -5.4948 2.00000
233 -5.4929 2.00000
234 -5.4376 2.00000
235 -5.4268 2.00000
236 -5.3757 2.00000
237 -5.3541 2.00000
238 -5.3326 2.00000
239 -5.3024 2.00000
240 -5.2833 2.00000
241 -5.2608 2.00000
242 -5.2301 2.00000
243 -5.2151 2.00000
244 -5.1837 2.00000
245 -5.1643 2.00000
246 -5.1526 2.00000
247 -5.0946 2.00000
248 -5.0822 2.00000
249 -5.0684 2.00000
250 -5.0577 2.00000
251 -5.0315 2.00000
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253 -4.9537 2.00000
254 -4.9426 2.00000
255 -4.9130 2.00000
256 -4.8922 2.00000
257 -4.8282 2.00000
258 -4.8181 2.00000
259 -4.7972 2.00000
260 -4.7614 2.00000
261 -4.7484 2.00000
262 -4.7122 2.00000
263 -4.6700 2.00000
264 -4.6214 2.00000
265 -4.6036 2.00000
266 -4.5360 2.00000
267 -4.4661 2.00000
268 -4.3776 2.00000
269 -4.3236 2.00000
270 -4.2912 2.00000
271 -4.2667 2.00000
272 -4.1288 2.00000
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274 -4.0862 2.00000
275 -4.0615 2.00000
276 -3.9731 2.00000
277 -3.9681 2.00000
278 -3.8442 2.00000
279 -3.7919 2.00000
280 -3.6837 2.00000
281 -3.5819 2.00000
282 -3.5431 2.00000
283 -3.4337 2.00000
284 -3.4175 2.00000
285 -3.4015 2.00000
286 -3.3874 2.00000
287 -3.2528 2.00000
288 -3.1137 2.00000
289 -3.0406 2.00000
290 -2.9649 2.00000
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342 -0.8744 2.00216
343 -0.7036 2.04053
344 -0.6243 2.07045
345 -0.5291 1.97425
346 -0.5093 1.91261
347 0.5046 -0.00000
348 0.6152 -0.00000
349 0.8055 -0.00000
350 0.8666 -0.00000
351 1.0469 -0.00000
352 1.1777 -0.00000
353 1.6268 -0.00000
354 1.6417 -0.00000
355 1.7982 -0.00000
356 1.8203 -0.00000
357 1.8671 -0.00000
358 1.9357 -0.00000
359 1.9512 -0.00000
360 2.1358 -0.00000
361 2.1983 -0.00000
362 2.7054 -0.00000
363 2.9441 -0.00000
364 3.0400 -0.00000
365 3.0532 -0.00000
366 3.0992 -0.00000
367 3.1930 -0.00000
368 3.2146 -0.00000
369 3.2497 -0.00000
370 3.3349 -0.00000
371 3.3452 -0.00000
372 3.3855 -0.00000
373 3.4109 -0.00000
374 3.5005 -0.00000
375 3.5750 -0.00000
376 3.5798 -0.00000
377 3.6130 -0.00000
378 3.6372 -0.00000
379 3.7135 -0.00000
380 3.8029 -0.00000
381 3.8445 -0.00000
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383 4.0993 -0.00000
384 4.1995 -0.00000
385 4.4272 -0.00000
386 4.5925 -0.00000
387 4.6215 -0.00000
388 4.6552 -0.00000
389 4.6803 -0.00000
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392 4.7783 -0.00000
393 4.8247 -0.00000
394 4.8509 -0.00000
395 4.8983 -0.00000
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397 4.9868 0.00000
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399 5.0345 0.00000
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401 5.0748 0.00000
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403 5.1334 0.00000
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428 6.5944 0.00000
429 6.6268 0.00000
430 6.7049 0.00000
431 6.7382 0.00000
432 6.7509 0.00000
433 6.7671 0.00000
434 6.8172 0.00000
435 6.8271 0.00000
436 6.8842 0.00000
437 6.9211 0.00000
438 6.9518 0.00000
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440 7.0191 0.00000
441 7.0345 0.00000
442 7.0626 0.00000
443 7.1136 0.00000
444 7.1666 0.00000
445 7.1777 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 8.396
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 -18.570
total augmentation occupancy for first ion, spin component: 1
9.119 -4.354 -0.449 -0.030 -0.315 -0.105 -0.003 -0.070
-4.354 2.230 0.284 0.052 0.241 0.067 0.003 0.046
-0.449 0.284 1.884 -0.201 0.248 0.204 -0.039 0.035
-0.030 0.052 -0.201 1.399 0.207 -0.039 0.119 0.027
-0.315 0.241 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -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 -3815.42873 79.41236 -2976.70194 -203.60059 2252.89760 1110.39259
Hartree 5995.26411 9651.97722 6519.82093 -333.61286 1150.64739 204.86850
E(xc) -2772.77189 -2774.64974 -2772.39964 1.06282 5.77677 4.86062
Local -10814.68374-18458.23044-12235.66375 565.28081 -3332.57980 -1236.38999
n-local -1260.27085 -1259.07203 -1258.11454 -7.95483 0.09175 -5.02059
augment 137.03312 139.32783 140.79660 -0.38219 2.28336 0.24902
Kinetic 11611.39887 11705.89062 11664.33660 -20.86086 -81.24080 -75.33693
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.1600353 -15.0450896 -17.6266531 -0.0677067 -2.1237166 3.6232303
in kB -12.5584291 -9.8612913 -11.5533750 -0.0443783 -1.3919883 2.3748433
external PRESSURE = -11.3243651 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 0.033676850 0.000000000 0.074235440 -0.000185589 0.000000000
0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.895E+01 0.498E+01 0.604E+02 -.170E-11 -.391E-13 -.863E-12 -.896E+01 -.503E+01 -.604E+02 -.186E-01 0.949E-02 0.199E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61965 6.02578 11.86927 -0.004115 -0.005841 0.002145
0.31518 6.69110 12.46709 0.002278 -0.007741 0.010085
0.40322 7.96505 11.88759 -0.007402 -0.015252 -0.000713
12.79412 8.11294 10.85554 0.006766 -0.006680 0.008132
1.32737 8.90770 12.32326 0.004048 -0.002599 0.004880
2.13956 8.49279 13.37230 0.000034 -0.000059 -0.003733
2.06417 7.21011 0.46322 0.005738 0.001007 0.006192
1.15593 6.25783 0.01633 0.000067 -0.002731 0.004272
2.91634 7.17936 1.67982 -0.008887 -0.003251 -0.006958
3.03617 9.32242 0.74170 0.008726 0.004895 0.008815
3.68251 9.07532 3.10882 -0.001736 0.010795 0.007681
4.61615 10.10019 3.25011 0.004147 0.006460 0.000037
4.70169 10.81175 4.44810 0.010992 0.010200 -0.003700
3.84930 10.47902 5.49862 0.001852 0.006650 0.007479
2.92033 9.43911 5.36550 -0.008620 0.000491 0.006947
2.83766 8.73881 4.17568 -0.007620 -0.002055 -0.000539
4.49856 12.28236 7.01641 0.008436 0.014348 0.010288
5.88726 12.38528 7.04676 -0.020268 0.001197 -0.000322
6.43520 0.04462 7.62029 0.007289 -0.001036 0.003970
5.62688 1.05296 8.14846 -0.004532 -0.005762 0.004100
4.23362 0.95701 8.07350 0.011192 -0.003666 0.001158
3.69255 13.30512 7.50443 0.005867 0.000866 -0.001333
7.18729 2.07721 9.84369 0.003766 0.005443 0.010480
7.30900 3.44822 10.41468 -0.001731 0.005272 0.006624
6.34904 4.26272 9.80580 0.001414 0.010821 0.004433
5.66060 3.46522 8.76653 0.001394 0.007576 0.006577
6.14654 5.59430 10.15961 0.009197 -0.009951 -0.003511
7.02239 6.07859 11.12422 0.007088 -0.005146 -0.007618
8.00217 5.27176 11.70866 0.004343 -0.009478 -0.006145
8.16976 3.92609 11.39813 -0.007239 0.010943 -0.004355
8.85769 6.12636 12.56172 0.003282 -0.004946 -0.004356
7.21806 7.47282 11.60831 0.001415 -0.008104 -0.014414
9.28396 8.58599 12.55234 0.004728 0.001611 -0.001949
10.28796 8.52878 0.05526 0.004459 0.000489 -0.000307
11.27872 9.50193 0.08546 0.003790 0.010998 -0.003674
11.25017 10.55718 12.64792 -0.002224 -0.006639 0.000133
10.21388 10.65995 11.71958 0.016467 0.005040 0.005184
9.23313 9.67422 11.66595 0.005024 -0.001007 -0.005899
12.61035 12.00169 0.42435 -0.004075 -0.003132 -0.001694
0.47957 12.10460 0.79761 0.000986 -0.005740 0.004464
0.79887 12.50355 2.10162 -0.003846 -0.000066 0.006159
13.23963 12.83401 2.99544 -0.005391 -0.000169 -0.000071
11.90514 12.80634 2.56732 0.003489 0.000031 -0.000222
11.58607 12.37732 1.29535 -0.002787 -0.003324 0.007830
12.58926 12.35142 5.28995 0.003904 -0.001245 -0.006990
12.64469 13.06513 6.57066 0.002508 -0.001396 -0.007509
0.19324 0.48159 6.50486 0.001398 -0.000510 -0.007230
0.67408 0.53473 5.07996 0.003159 -0.002468 0.001806
0.61298 1.17234 7.63859 0.011057 0.007472 -0.007715
13.31717 1.00031 8.78861 0.001804 -0.001336 -0.012791
12.15468 0.23464 8.76464 -0.008352 0.005659 0.007450
11.82242 12.92281 7.67619 -0.009969 -0.002886 0.003542
11.46118 0.33859 10.05999 -0.007204 0.006063 0.003512
0.04886 1.49489 10.20192 -0.009101 -0.008206 0.001489
11.92878 1.50430 12.21751 -0.009343 0.001086 -0.011106
10.57949 1.51371 12.61714 0.002229 0.002901 0.004139
10.21548 1.95644 0.41667 0.005509 -0.004676 -0.000634
11.18923 2.42191 1.30197 -0.008890 -0.000739 0.002158
12.53336 2.39338 0.92532 -0.006812 -0.004839 0.003612
12.90502 1.92541 13.13941 -0.001349 0.002924 0.003569
9.79800 3.40814 3.06412 0.009081 -0.007873 -0.008866
8.85057 4.05122 2.26063 -0.006005 0.001995 -0.002080
7.78287 4.73079 2.85144 -0.004736 0.000057 0.010533
7.65454 4.77106 4.23770 -0.007500 0.007808 0.002611
8.59820 4.11230 5.03871 -0.010442 0.005505 -0.005083
9.65963 3.42889 4.45990 -0.003998 0.002674 -0.005531
5.42412 5.39469 5.40555 0.004386 -0.004181 -0.010776
5.15220 6.53335 6.35455 -0.001859 -0.001742 -0.012610
6.26152 7.38743 6.34338 0.000595 -0.005240 -0.010864
7.20219 6.90111 5.31311 0.001982 -0.005601 -0.008455
6.41160 8.46537 7.21119 0.007135 0.009720 0.001854
5.34422 8.67001 8.07234 -0.000533 0.006621 0.008375
4.18966 7.88602 8.03307 0.003227 0.003248 0.007937
4.06112 6.78437 7.18575 -0.005687 -0.011851 -0.006882
3.19004 8.50841 8.94442 -0.007477 0.010169 0.018181
5.14846 9.76774 9.04764 -0.000115 -0.001204 0.003271
3.09034 10.79648 10.01951 -0.006733 -0.007160 0.002315
1.72702 10.94987 9.74756 -0.005303 -0.002737 0.004279
1.05815 12.11840 10.09902 -0.000238 -0.004476 0.001855
1.76388 13.19704 10.63844 0.001237 0.001397 0.003819
3.09364 13.00205 11.02464 0.006554 -0.007421 0.002693
3.75086 11.80548 10.74173 -0.001702 -0.013284 0.001957
1.50087 3.64622 10.05635 0.011403 0.007367 -0.009631
0.10025 3.06778 10.20716 -0.001109 0.005054 0.001359
12.57761 3.62694 9.21865 0.003401 -0.004214 0.000570
12.97784 4.33724 8.13937 0.001567 -0.006650 0.000230
0.91558 4.53215 7.86399 0.001243 -0.002940 -0.010997
1.87046 4.19017 8.75835 0.004579 -0.009704 -0.001224
11.09148 5.89824 7.92773 -0.010736 -0.003719 0.007056
10.88774 7.02393 7.01309 -0.001162 0.007097 0.003947
11.53396 6.73821 5.80132 -0.007809 0.000067 0.002814
12.31881 5.49380 5.98861 -0.005864 -0.003105 -0.002841
11.41292 7.56330 4.68653 0.003798 -0.005854 -0.001569
10.65626 8.70945 4.90299 0.005718 -0.003038 0.001947
10.13343 9.04249 6.15482 0.006709 -0.001852 -0.006516
10.20712 8.20727 7.25621 0.002886 -0.007919 0.005782
9.35934 10.29039 6.03037 0.001463 -0.005799 -0.002312
10.12591 9.69207 3.92428 -0.000453 0.008104 -0.001065
8.64531 11.71854 4.14627 0.005337 -0.006722 0.004267
7.85101 11.60286 3.00192 -0.004518 0.006107 0.003240
7.05784 12.67384 2.59129 0.002231 -0.010125 0.001672
7.03090 0.38935 3.33900 -0.014633 0.020990 -0.010427
7.87032 0.51753 4.45020 0.003458 0.007560 0.006582
8.69620 12.92817 4.84979 0.004686 0.001322 0.005404
5.58654 1.74493 1.94234 0.002370 0.000171 -0.001972
4.39677 2.47027 2.04779 0.005880 0.002411 0.000413
3.75536 2.88056 0.88239 0.002100 0.000162 0.003160
4.28289 2.56136 13.09816 -0.006878 -0.000190 -0.005567
5.46831 1.83068 13.01727 -0.004241 -0.000458 0.006401
6.14085 1.42839 0.69968 -0.011788 0.010320 0.004506
12.08086 6.91706 10.95139 0.002425 0.008817 -0.005158
3.41832 8.49743 1.83584 -0.002238 -0.005403 0.007447
6.19046 2.16344 8.83536 0.004294 0.022803 0.015041
8.42298 7.46486 12.35773 -0.003289 -0.004636 -0.007060
13.42096 13.04859 4.39413 -0.005424 -0.008045 -0.009438
12.28467 1.08750 10.90128 -0.010280 0.003136 0.006722
6.73184 5.65050 4.89273 0.004708 -0.007928 -0.007208
3.79274 9.67337 9.48444 0.000273 0.005597 0.007841
12.05814 5.06201 7.33335 0.007844 -0.015998 -0.017078
9.33735 10.60212 4.66769 -0.005965 0.014676 0.004987
3.81527 11.10803 6.71914 0.000617 -0.001632 -0.014267
12.19301 4.90463 12.11547 0.011611 0.003819 0.008262
12.55154 9.01785 10.06956 0.000984 -0.002383 -0.004480
3.11619 6.24875 2.44523 0.000288 0.004893 0.012486
3.34597 10.49497 0.60157 -0.004825 -0.003090 -0.010698
12.28200 11.50097 12.64144 -0.010966 -0.013976 -0.007550
7.76917 1.06217 10.18487 -0.008862 0.001142 0.005827
4.80516 3.84217 7.97697 0.007343 -0.000061 0.007788
9.77506 5.76501 13.28118 -0.005907 0.004389 -0.004352
6.50394 8.44200 11.39899 0.013297 0.006825 -0.002298
10.94514 2.79437 2.61572 0.005244 -0.004096 -0.007514
11.97820 11.31884 5.04880 -0.004895 -0.001134 -0.001349
1.50292 1.27143 4.57780 0.008616 -0.000247 -0.006684
10.38758 13.34180 10.31226 0.013286 0.004495 -0.001258
2.26170 3.72317 11.02754 -0.002259 -0.011324 -0.000474
1.23311 1.01524 10.84040 0.007520 0.002333 0.005667
4.72552 4.44493 5.11849 -0.010056 -0.003370 -0.000747
8.19866 7.45890 4.87421 0.004218 0.000319 0.000150
2.05105 8.10847 9.15624 -0.008762 -0.009467 0.004768
5.96075 10.60881 9.38559 0.003510 0.003418 -0.003891
6.20422 1.46118 3.14652 0.002178 0.006512 -0.003028
10.53816 5.69347 9.00700 0.006131 0.000252 -0.000205
13.07187 4.93276 5.21224 -0.001780 -0.013461 0.002895
8.80306 10.90850 6.93478 -0.002284 0.004311 0.001069
10.26778 9.71139 2.71635 0.006051 -0.002595 0.005474
1.37047 9.91453 11.91475 -0.000522 0.008624 -0.006000
1.05957 5.27137 0.47051 0.003450 0.001035 0.006816
5.25235 10.37226 2.41091 0.001649 -0.003021 -0.009958
5.41006 11.63238 4.54373 0.010808 0.002974 -0.007384
2.24209 9.21932 6.19052 0.002587 0.010101 0.004366
2.09730 7.94772 4.06012 -0.009209 0.001419 0.008285
6.53068 11.57964 6.69963 -0.000483 0.012778 0.004358
7.51899 0.10184 7.70528 0.004818 -0.003336 0.007665
3.60885 1.73882 8.49904 0.002743 0.002298 0.005214
2.61500 13.16128 7.49788 0.005727 0.009434 0.005537
5.38379 6.21226 9.68852 0.006898 0.006496 0.000600
8.94805 3.31753 11.85905 -0.005735 0.002283 0.001544
10.31080 7.72089 0.77833 -0.004363 -0.008501 -0.001281
12.05434 9.45854 0.84907 -0.014060 -0.008450 -0.003164
10.17126 11.50886 11.03983 -0.000275 -0.005484 -0.003903
8.43051 9.76386 10.93502 0.001347 -0.001504 -0.013800
1.27806 11.84882 0.10135 -0.002723 -0.005827 -0.004682
1.84116 12.54008 2.42014 0.002489 -0.002293 -0.008157
11.10742 13.09616 3.25091 0.005389 0.001496 -0.006071
10.54657 12.30498 0.97935 -0.004474 0.000817 -0.000061
1.47582 1.83568 7.60747 0.008533 0.003169 -0.005989
10.96025 12.25420 7.70775 -0.000638 0.001014 0.004062
9.81306 1.13979 11.94079 -0.001287 -0.002760 -0.001462
9.16783 1.91492 0.71357 0.007134 -0.001189 0.002134
13.29084 2.71399 1.64186 0.012326 -0.001323 0.003987
0.49183 1.85684 12.88346 0.008107 -0.004014 -0.008477
8.98188 4.08981 1.18294 0.006958 -0.003541 -0.007716
7.06485 5.26639 2.22831 0.004667 -0.005101 0.001429
8.50760 4.16140 6.12630 -0.004537 0.001157 -0.002158
10.40976 2.92567 5.07177 0.003128 -0.000661 -0.003017
7.28510 9.11716 7.21900 -0.002567 -0.003766 -0.002946
3.16664 6.16615 7.16878 -0.014438 -0.004189 0.000561
1.15281 10.14858 9.29012 -0.005190 -0.004672 -0.001452
13.45977 12.17456 9.93862 -0.004339 0.005214 0.002491
3.58893 0.33469 11.53750 0.003082 0.010038 0.004985
4.79121 11.68701 11.03162 -0.002234 -0.007234 0.002558
13.23902 3.40059 11.21663 0.000104 0.004127 0.006690
11.52108 3.45736 9.41941 -0.012570 0.000808 0.001779
1.18862 5.01225 6.92369 -0.000069 -0.007139 0.005063
2.92263 4.41035 8.58130 -0.007502 -0.009618 0.004095
11.84746 7.31415 3.71759 -0.006927 -0.001441 0.009871
9.75590 8.45339 8.21813 0.005039 -0.004928 -0.010409
7.82941 10.66321 2.45007 -0.003656 0.007577 0.007253
6.40256 12.55825 1.72938 -0.004768 0.011690 0.002259
7.85650 1.45447 5.00262 -0.000203 0.013041 -0.000223
9.32830 13.02071 5.73069 -0.000966 -0.000024 -0.001737
4.00998 2.71598 3.03809 -0.001595 0.006462 -0.010146
2.83494 3.46141 0.96008 0.002643 0.003164 -0.008510
5.88747 1.55460 12.04954 -0.004801 -0.001008 -0.002430
7.07859 0.87885 0.62338 -0.013143 0.009725 0.001552
11.29618 6.66376 10.34224 0.005536 -0.000394 0.000665
3.76437 2.88654 12.19850 -0.004390 -0.003838 -0.003995
-----------------------------------------------------------------------------------
total drift: -0.036129 -0.045500 0.050622
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5077009456 eV
energy without entropy= -1428.5557971853 energy(sigma->0) = -1428.52373303
d Force = 0.5854820E-03[ 0.343E-03, 0.828E-03] d Energy = 0.5885364E-03-0.305E-05
d Force =-0.9753232E-01[-0.983E-01,-0.967E-01] d Ewald =-0.9753291E-01 0.584E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000589 1 .order -0.000585 -0.000828 -0.000343
(g-gl).g = 0.319E-02 g.g = 0.322E-02 gl.gl = 0.321E-02
g(Force) = 0.322E-02 g(Stress)= 0.000E+00 ortho = 0.129E-03
gamma = 0.99269
trial = 0.24774
opt step = 0.42236 (harmonic = 0.42236) maximal distance =0.00123960
next E = -1428.507819 (d E = -0.00071)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.4528918E-04 (-0.3916068E-02)
number of electron 692.0000050 magnetization
augmentation part 29.5132806 magnetization
free energy = -0.142850775543E+04 energy without entropy= -0.142855588749E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.6976406E-04 (-0.9210715E-04)
number of electron 692.0000050 magnetization
augmentation part 29.5134405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0115
1.0115
free energy = -0.142850782520E+04 energy without entropy= -0.142855595000E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) : 0.4283967E-05 (-0.3258361E-05)
number of electron 692.0000050 magnetization
augmentation part 29.5134405 magnetization
free energy = -0.142850782091E+04 energy without entropy= -0.142855594836E+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 -57.1301 2 -55.2156 3 -55.2347 4 -57.1510 5 -55.0760
6 -55.2832 7 -55.2990 8 -55.1826 9 -57.2234 10 -57.2452
11 -55.3440 12 -54.4244 13 -54.3057 14 -55.8577 15 -54.3622
16 -54.4735 17 -55.6700 18 -54.2484 19 -54.3461 20 -55.3968
21 -54.4030 22 -54.2382 23 -57.4113 24 -55.5215 25 -55.5179
26 -57.4541 27 -55.4202 28 -55.5268 29 -55.4913 30 -55.3394
31 -57.3844 32 -57.4349 33 -55.3076 34 -54.1088 35 -54.0578
36 -55.4143 37 -53.8667 38 -54.1297 39 -55.5573 40 -54.1245
41 -54.2903 42 -55.2368 43 -54.2507 44 -54.1082 45 -57.2910
46 -55.3169 47 -55.3970 48 -57.2838 49 -55.2647 50 -55.4673
51 -55.2386 52 -55.1851 53 -56.9294 54 -57.4782 55 -55.3574
56 -54.1905 57 -54.2795 58 -55.6827 59 -54.1607 60 -54.2577
61 -55.9649 62 -54.3686 63 -54.5456 64 -55.3862 65 -54.6543
66 -54.4979 67 -57.2003 68 -55.3759 69 -55.3788 70 -57.2662
71 -55.2214 72 -55.3225 73 -55.3675 74 -55.2986 75 -57.3094
76 -57.1582 77 -55.2895 78 -54.1529 79 -54.2080 80 -55.7330
81 -54.1175 82 -54.1707 83 -56.4390 84 -55.0080 85 -55.0042
86 -56.0177 87 -55.1658 88 -54.6055 89 -57.8517 90 -55.5839
91 -55.5890 92 -57.6978 93 -55.3978 94 -55.4246 95 -55.4070
96 -55.3877 97 -57.3333 98 -57.2760 99 -55.4272 100 -54.5285
101 -54.4167 102 -55.8451 103 -54.2982 104 -54.5047 105 -55.4460
106 -53.7747 107 -53.8392 108 -53.6389 109 -53.9686 110 -54.0359
111 -70.2544 112 -70.5995 113 -70.8915 114 -70.8529 115 -70.6712
116 -70.5496 117 -70.5807 118 -70.6806 119 -71.1684 120 -70.7867
121 -77.2507 122 -75.8265 123 -75.7940 124 -75.9250 125 -75.9842
126 -76.8369 127 -76.0822 128 -76.1742 129 -76.1245 130 -76.1354
131 -77.2883 132 -76.0706 133 -75.9203 134 -75.5152 135 -75.7431
136 -77.1838 137 -75.8323 138 -76.0027 139 -75.9998 140 -75.8685
141 -77.1173 142 -76.6777 143 -76.4242 144 -76.0515 145 -75.9701
146 -37.9373 147 -38.0880 148 -37.6077 149 -37.6187 150 -37.7409
151 -37.7485 152 -37.4658 153 -37.4930 154 -37.7383 155 -37.6360
156 -38.3914 157 -38.1948 158 -37.2663 159 -37.3898 160 -36.9343
161 -37.2655 162 -37.3154 163 -37.4019 164 -37.5572 165 -37.4212
166 -38.2704 167 -38.1018 168 -37.2330 169 -37.7029 170 -37.3944
171 -37.4223 172 -37.6080 173 -37.7092 174 -38.0205 175 -37.8565
176 -38.1661 177 -38.2521 178 -37.2559 179 -37.6689 180 -37.3577
181 -37.1850 182 -37.8543 183 -38.0994 184 -38.1658 185 -37.7258
186 -38.3162 187 -38.3512 188 -37.6878 189 -37.7321 190 -37.5868
191 -37.8019 192 -36.8699 193 -37.0329 194 -37.3251 195 -37.5627
196 -39.8346 197 -36.8016
E-fermi : -0.3714 XC(G=0): -7.3701 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9723 2.00000
2 -22.6793 2.00000
3 -22.6376 2.00000
4 -22.6143 2.00000
5 -22.6062 2.00000
6 -22.5552 2.00000
7 -22.5507 2.00000
8 -22.5201 2.00000
9 -22.4430 2.00000
10 -22.4209 2.00000
11 -22.3808 2.00000
12 -22.3780 2.00000
13 -22.3378 2.00000
14 -22.2486 2.00000
15 -22.2049 2.00000
16 -22.0871 2.00000
17 -22.0637 2.00000
18 -21.9608 2.00000
19 -21.9061 2.00000
20 -21.8761 2.00000
21 -21.8656 2.00000
22 -21.8358 2.00000
23 -21.7831 2.00000
24 -21.7209 2.00000
25 -21.4792 2.00000
26 -20.2678 2.00000
27 -19.9228 2.00000
28 -19.8710 2.00000
29 -19.8567 2.00000
30 -19.7547 2.00000
31 -19.7161 2.00000
32 -19.7091 2.00000
33 -19.6877 2.00000
34 -19.6445 2.00000
35 -19.3608 2.00000
36 -18.1553 2.00000
37 -18.0716 2.00000
38 -17.9546 2.00000
39 -17.9264 2.00000
40 -17.7285 2.00000
41 -17.2713 2.00000
42 -17.1160 2.00000
43 -17.0940 2.00000
44 -16.9616 2.00000
45 -16.8816 2.00000
46 -16.8250 2.00000
47 -16.7494 2.00000
48 -16.6695 2.00000
49 -16.5669 2.00000
50 -16.3854 2.00000
51 -16.0063 2.00000
52 -15.9313 2.00000
53 -15.8431 2.00000
54 -15.7330 2.00000
55 -15.6013 2.00000
56 -15.3464 2.00000
57 -15.2680 2.00000
58 -15.2197 2.00000
59 -15.0654 2.00000
60 -14.9847 2.00000
61 -14.9689 2.00000
62 -14.7632 2.00000
63 -14.7331 2.00000
64 -14.7006 2.00000
65 -14.4037 2.00000
66 -14.3245 2.00000
67 -14.2777 2.00000
68 -14.2016 2.00000
69 -14.1785 2.00000
70 -14.1537 2.00000
71 -14.0649 2.00000
72 -14.0106 2.00000
73 -13.9638 2.00000
74 -13.9550 2.00000
75 -13.9014 2.00000
76 -13.8400 2.00000
77 -13.6925 2.00000
78 -13.6285 2.00000
79 -13.4714 2.00000
80 -13.3599 2.00000
81 -13.0227 2.00000
82 -12.8986 2.00000
83 -12.8756 2.00000
84 -12.7533 2.00000
85 -12.6392 2.00000
86 -12.5508 2.00000
87 -12.5364 2.00000
88 -12.4813 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 -3815.44699 79.95785 -2977.15945 -203.43621 2252.44495 1111.22985
Hartree 5995.24617 9652.26299 6519.59070 -333.43251 1150.51945 205.62926
E(xc) -2772.77324 -2774.65009 -2772.40209 1.06196 5.77525 4.85994
Local -10814.62561-18459.02721-12235.02095 564.87663 -3332.07822 -1238.00459
n-local -1260.26827 -1259.06980 -1258.11758 -7.97827 0.09338 -5.02703
augment 137.03369 139.32814 140.79729 -0.37963 2.28530 0.24883
Kinetic 11611.37203 11705.86109 11664.40714 -20.69613 -81.16592 -75.25586
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.1631492 -15.0379574 -17.6058618 0.0158274 -2.1258122 3.6804069
in kB -12.5604700 -9.8566166 -11.5397473 0.0103741 -1.3933619 2.4123196
external PRESSURE = -11.3189446 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 0.033676850 0.000000000 0.074235440 -0.000185589 0.000000000
0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.712E+02 -.927E+01 -.118E+02 0.768E+02 0.947E+01 0.135E+02 -.561E+01 -.208E+00 -.167E+01 0.729E-04 -.267E-03 0.466E-04
0.454E+02 -.281E+02 -.234E+02 -.497E+02 0.297E+02 0.270E+02 0.432E+01 -.154E+01 -.358E+01 -.147E-03 -.296E-03 -.574E-04
0.752E+02 -.190E+01 0.948E+01 -.808E+02 0.150E+01 -.111E+02 0.560E+01 0.395E+00 0.166E+01 -.172E-05 -.273E-04 0.378E-04
-.520E+02 -.367E+02 0.302E+02 0.567E+02 0.404E+02 -.305E+02 -.468E+01 -.363E+01 0.260E+00 -.374E-03 0.356E-04 0.296E-03
0.483E+02 0.329E+02 -.607E+01 -.529E+02 -.366E+02 0.630E+01 0.468E+01 0.362E+01 -.228E+00 -.367E-04 0.106E-03 -.250E-05
0.656E+02 0.178E+02 0.125E+02 -.697E+02 -.200E+02 -.163E+02 0.417E+01 0.218E+01 0.375E+01 0.260E-03 0.359E-04 -.185E-03
0.655E+02 0.124E+02 -.871E+01 -.710E+02 -.127E+02 0.103E+02 0.556E+01 0.248E+00 -.156E+01 0.153E-03 0.190E-04 -.120E-03
-.623E+02 -.323E+02 -.494E+02 0.663E+02 0.340E+02 0.532E+02 -.402E+01 -.169E+01 -.384E+01 -.443E-03 0.897E-04 -.134E-03
-.710E+02 -.846E+01 -.317E+02 0.768E+02 0.824E+01 0.303E+02 -.576E+01 0.219E+00 0.135E+01 -.338E-03 0.134E-03 0.263E-03
0.116E+02 -.737E+01 0.423E+02 -.108E+02 0.768E+01 -.481E+02 -.763E+00 -.311E+00 0.589E+01 0.155E-03 0.111E-03 0.546E-04
0.483E+02 -.338E+02 0.472E+02 -.521E+02 0.367E+02 -.505E+02 0.384E+01 -.283E+01 0.330E+01 0.332E-03 0.161E-03 0.126E-03
-.168E+01 0.146E+02 -.595E+02 0.120E+01 -.143E+02 0.651E+02 0.471E+00 -.238E+00 -.569E+01 0.195E-03 0.256E-03 -.350E-04
-.373E+02 0.286E+02 -.383E+02 0.413E+02 -.313E+02 0.415E+02 -.399E+01 0.266E+01 -.319E+01 -.341E-03 0.124E-03 0.179E-05
-.405E+02 -.252E+02 -.943E+01 0.452E+02 0.288E+02 0.952E+01 -.472E+01 -.360E+01 -.884E-01 -.346E-03 -.338E-03 -.232E-04
0.558E+02 0.321E+02 0.182E+02 -.607E+02 -.355E+02 -.183E+02 0.486E+01 0.339E+01 0.980E-01 0.341E-03 0.245E-03 0.201E-03
0.415E+02 0.310E+02 0.386E+02 -.448E+02 -.355E+02 -.411E+02 0.322E+01 0.445E+01 0.244E+01 0.415E-03 -.304E-05 -.107E-03
0.477E+02 0.299E+02 0.112E+02 -.536E+02 -.299E+02 -.120E+02 0.589E+01 0.380E-01 0.834E+00 -.552E-04 -.124E-03 -.118E-05
-.458E+02 -.332E+02 -.476E+02 0.486E+02 0.375E+02 0.504E+02 -.282E+01 -.428E+01 -.278E+01 -.224E-04 -.318E-03 0.118E-03
-.680E+02 -.713E+01 -.523E+02 0.737E+02 0.646E+01 0.539E+02 -.576E+01 0.667E+00 -.153E+01 -.355E-05 0.334E-03 0.335E-04
0.655E+01 -.259E+02 -.576E+02 -.825E+01 0.275E+02 0.628E+02 0.171E+01 -.165E+01 -.518E+01 -.807E-03 0.344E-03 -.446E-04
0.735E+02 0.117E+02 0.490E-01 -.792E+02 -.125E+02 0.107E+01 0.574E+01 0.819E+00 -.111E+01 -.361E-03 0.137E-03 0.673E-03
-.341E+02 -.273E+02 0.651E+02 0.356E+02 0.298E+02 -.703E+02 -.153E+01 -.250E+01 0.514E+01 0.291E-03 0.400E-03 0.605E-03
-.411E+02 -.189E+02 0.138E+02 0.469E+02 0.200E+02 -.147E+02 -.576E+01 -.114E+01 0.975E+00 -.158E-03 0.739E-03 -.154E-04
-.408E+02 0.217E+02 0.634E+02 0.431E+02 -.230E+02 -.686E+02 -.233E+01 0.135E+01 0.524E+01 -.161E-03 0.414E-03 -.280E-03
0.242E+02 -.180E+02 -.569E+02 -.266E+02 0.194E+02 0.621E+02 0.241E+01 -.139E+01 -.521E+01 -.170E-03 -.203E-03 -.126E-03
0.230E+02 0.498E+02 0.548E+02 -.231E+02 -.548E+02 -.578E+02 0.517E-01 0.504E+01 0.299E+01 0.139E-03 0.221E-03 -.634E-04
0.382E+02 0.216E+02 0.613E+02 -.418E+02 -.223E+02 -.659E+02 0.352E+01 0.634E+00 0.463E+01 0.310E-03 -.676E-03 0.806E-04
-.302E-01 -.463E+02 -.371E+02 -.762E-01 0.513E+02 0.400E+02 0.107E+00 -.507E+01 -.294E+01 0.249E-03 -.347E-03 -.229E-03
-.277E+02 -.339E+02 -.467E+02 0.310E+02 0.344E+02 0.515E+02 -.335E+01 -.482E+00 -.477E+01 0.768E-04 0.126E-04 -.365E-03
0.380E+02 -.159E+02 -.447E+02 -.401E+02 0.172E+02 0.501E+02 0.208E+01 -.135E+01 -.534E+01 0.325E-03 -.505E-03 0.158E-03
0.440E+02 -.291E+02 -.181E+02 -.488E+02 0.322E+02 0.185E+02 0.484E+01 -.308E+01 -.435E+00 -.902E-04 -.912E-04 0.935E-04
-.144E+02 0.259E+02 0.248E+02 0.166E+02 -.274E+02 -.299E+02 -.222E+01 0.150E+01 0.507E+01 0.300E-03 -.413E-04 0.151E-03
-.398E+02 0.357E+02 0.208E+02 0.447E+02 -.386E+02 -.212E+02 -.494E+01 0.292E+01 0.464E+00 0.219E-03 -.283E-03 0.137E-03
0.562E+02 0.248E+01 0.317E+02 -.618E+02 -.432E+01 -.360E+02 0.558E+01 0.185E+01 0.430E+01 -.141E-03 -.109E-02 0.521E-03
0.920E+01 -.181E+02 0.176E+02 -.121E+02 0.199E+02 -.225E+02 0.290E+01 -.183E+01 0.486E+01 0.138E-03 0.197E-03 -.225E-03
-----------------------------------------------------------------------------------------------
0.896E+01 0.494E+01 0.605E+02 -.213E-12 -.462E-13 -.125E-11 -.898E+01 -.498E+01 -.604E+02 -.983E-02 0.408E-02 0.461E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61976 6.02564 11.86949 0.008798 0.028573 -0.005090
0.31524 6.69131 12.46718 0.000673 -0.012711 0.010420
0.40323 7.96524 11.88757 -0.004785 -0.019652 0.003529
12.79422 8.11297 10.85555 0.003655 0.002330 -0.000050
1.32749 8.90769 12.32338 -0.000142 -0.005154 0.001688
2.13956 8.49251 13.37240 0.001842 0.006315 -0.004735
2.06429 7.20991 0.46347 -0.000624 0.000601 -0.001367
1.15586 6.25778 0.01639 0.006125 -0.001582 0.009448
2.91630 7.17923 1.67995 -0.004207 -0.004365 0.001656
3.03610 9.32248 0.74158 0.000606 -0.027039 0.012126
3.68241 9.07531 3.10875 0.002011 0.015403 0.010255
4.61616 10.10022 3.24998 0.000509 0.000994 -0.002873
4.70164 10.81165 4.44794 0.013465 0.014920 0.000101
3.84935 10.47918 5.49862 0.000805 0.008589 0.014220
2.92034 9.43933 5.36565 -0.006838 0.002725 0.007770
2.83772 8.73911 4.17580 -0.011004 -0.006338 -0.001881
4.49862 12.28250 7.01641 0.016636 0.018387 0.012624
5.88746 12.38527 7.04674 -0.026087 0.005699 0.001845
6.43526 0.04464 7.62051 0.001668 -0.007476 -0.000528
5.62687 1.05291 8.14867 -0.003421 0.000433 0.006616
4.23363 0.95729 8.07379 0.011933 -0.014847 -0.005375
3.69273 13.30526 7.50454 0.005829 0.007958 0.001584
7.18722 2.07730 9.84398 -0.005852 0.010315 0.001168
7.30904 3.44818 10.41475 -0.001132 0.013885 0.010759
6.34915 4.26278 9.80584 0.003739 0.011850 0.007798
5.66074 3.46534 8.76682 0.007313 -0.001304 0.009682
6.14661 5.59442 10.15946 0.012737 -0.010021 0.000502
7.02248 6.07881 11.12406 0.008144 -0.014122 -0.009337
8.00227 5.27192 11.70854 -0.000169 -0.014263 -0.009923
8.16981 3.92618 11.39820 -0.008850 0.008424 -0.006836
8.85762 6.12637 12.56146 0.000744 -0.001433 -0.005912
7.21836 7.47274 11.60815 -0.010502 0.011214 -0.017634
9.28407 8.58590 12.55213 -0.000794 0.000292 -0.004223
10.28783 8.52851 0.05517 0.013388 0.011819 -0.000696
11.27865 9.50185 0.08550 -0.002874 0.006172 -0.005454
11.25018 10.55717 12.64799 -0.008326 -0.011993 -0.002434
10.21387 10.65991 11.71950 0.014258 0.001811 0.005091
9.23306 9.67412 11.66566 0.015103 0.002912 -0.000551
12.61035 12.00148 0.42456 -0.006001 -0.006004 -0.013574
0.47958 12.10437 0.79746 -0.000660 -0.003159 0.010565
0.79873 12.50344 2.10149 0.000204 -0.000318 0.004997
13.23963 12.83399 2.99537 -0.008539 -0.000723 -0.000534
11.90510 12.80640 2.56731 0.004887 -0.001026 -0.001485
11.58606 12.37725 1.29539 -0.004509 -0.002540 0.009963
12.58907 12.35123 5.28969 0.006567 0.004859 0.003045
12.64467 13.06513 6.57061 0.002666 -0.004727 -0.013307
0.19325 0.48153 6.50485 0.002205 -0.000980 -0.013625
0.67422 0.53475 5.07982 0.005176 -0.000544 0.001444
0.61293 1.17227 7.63855 0.016825 0.011655 -0.009925
13.31719 1.00052 8.78854 0.002064 -0.001651 -0.006322
12.15478 0.23489 8.76458 -0.016113 0.002832 0.014065
11.82252 12.92295 7.67623 -0.011517 -0.003692 0.001881
11.46091 0.33871 10.06019 0.024175 0.014594 -0.017756
0.04901 1.49513 10.20204 -0.013456 -0.014079 -0.006700
11.92882 1.50439 12.21730 -0.007584 0.002135 -0.005604
10.57963 1.51375 12.61722 -0.005858 0.000149 -0.001282
10.21551 1.95636 0.41675 0.006296 -0.004177 -0.000350
11.18931 2.42181 1.30205 -0.013981 -0.001519 -0.001245
12.53327 2.39326 0.92526 0.003390 -0.004686 0.002327
12.90514 1.92535 13.13927 -0.004032 0.003437 0.004032
9.79796 3.40813 3.06413 0.012689 -0.010450 -0.006685
8.85059 4.05119 2.26066 -0.006446 0.002054 -0.005991
7.78283 4.73073 2.85126 -0.005467 0.000887 0.016651
7.65448 4.77101 4.23755 -0.005631 0.006403 -0.000158
8.59817 4.11223 5.03854 -0.012581 0.006819 -0.001964
9.65966 3.42884 4.46000 -0.003206 0.002620 -0.013441
5.42406 5.39475 5.40539 -0.013885 -0.027434 -0.016921
5.15211 6.53340 6.35448 0.001784 -0.005768 -0.018655
6.26145 7.38745 6.34323 0.004689 -0.005118 -0.012547
7.20232 6.90103 5.31280 0.009427 0.007404 -0.005918
6.41149 8.46531 7.21123 0.010879 0.009130 -0.002207
5.34417 8.66990 8.07243 -0.000891 0.009524 0.010789
4.18962 7.88590 8.03311 -0.001524 0.007272 0.012914
4.06112 6.78439 7.18568 -0.010973 -0.013190 -0.004230
3.18978 8.50827 8.94470 -0.000656 0.010501 0.015734
5.14855 9.76779 9.04778 -0.002998 -0.006885 -0.000085
3.09034 10.79625 10.01966 -0.009636 0.003667 0.007157
1.72700 10.95002 9.74779 -0.006236 -0.015085 -0.001190
1.05796 12.11834 10.09912 0.003011 0.003322 0.004871
1.76384 13.19698 10.63852 -0.002272 -0.000418 0.002558
3.09349 13.00184 11.02466 0.011487 -0.000884 0.006618
3.75080 11.80538 10.74196 0.001821 -0.022649 -0.001952
1.50087 3.64604 10.05638 0.011575 0.008159 -0.014079
0.10039 3.06786 10.20712 -0.010097 0.005701 0.005685
12.57749 3.62696 9.21854 0.013450 -0.008613 0.008130
12.97786 4.33701 8.13935 -0.002236 -0.001629 -0.008674
0.91549 4.53186 7.86395 0.006506 -0.001564 -0.012382
1.87045 4.18975 8.75826 0.004753 -0.006812 -0.000261
11.09144 5.89812 7.92770 -0.002686 -0.002153 -0.008424
10.88783 7.02385 7.01291 -0.001495 0.003399 0.010582
11.53405 6.73810 5.80118 -0.008761 -0.002468 0.005914
12.31866 5.49345 5.98857 0.001733 -0.006374 -0.008671
11.41289 7.56327 4.68651 0.005917 -0.009063 0.000106
10.65631 8.70935 4.90331 0.004093 0.004157 -0.008515
10.13346 9.04241 6.15501 0.004537 0.002862 -0.007505
10.20717 8.20706 7.25631 0.001396 -0.002052 0.003366
9.35938 10.29050 6.03030 -0.004610 -0.002598 0.010734
10.12597 9.69217 3.92445 0.000478 0.004631 0.004413
8.64527 11.71869 4.14629 0.005120 -0.007303 0.004841
7.85089 11.60308 3.00206 -0.001122 -0.002844 0.002307
7.05784 12.67400 2.59149 -0.005110 -0.006920 -0.005200
7.03085 0.38955 3.33903 -0.014485 0.023968 -0.009556
7.87035 0.51767 4.45022 -0.001425 0.017886 0.006410
8.69614 12.92828 4.84973 0.009293 0.001275 0.011164
5.58652 1.74511 1.94230 -0.001323 0.001412 -0.011879
4.39665 2.47042 2.04756 0.005897 0.002681 0.005208
3.75509 2.88076 0.88230 0.006913 -0.002659 0.001402
4.28278 2.56133 13.09815 -0.010201 0.001529 -0.004010
5.46815 1.83067 13.01728 -0.002475 -0.001175 0.007539
6.14081 1.42845 0.69963 -0.013181 0.011081 0.006935
12.08108 6.91728 10.95143 -0.003833 -0.004193 -0.003996
3.41824 8.49735 1.83586 -0.001769 -0.003724 0.007801
6.19033 2.16343 8.83555 0.009388 0.025925 0.019446
8.42308 7.46484 12.35740 -0.001116 -0.004262 -0.005012
13.42081 13.04848 4.39405 0.000302 -0.003711 -0.010241
12.28449 1.08776 10.90102 -0.005303 0.007166 0.016791
6.73185 5.65059 4.89246 0.000986 -0.011546 -0.007019
3.79279 9.67328 9.48474 -0.002285 0.000554 0.004935
12.05796 5.06154 7.33309 0.006435 -0.013279 -0.012207
9.33733 10.60231 4.66780 -0.002887 0.010168 0.002102
3.81544 11.10836 6.71939 -0.002816 -0.012830 -0.026596
12.19350 4.90483 12.11577 0.000241 -0.020446 0.012350
12.55145 9.01782 10.06929 0.004466 -0.008352 0.002426
3.11628 6.24882 2.44574 -0.001911 0.008530 0.006938
3.34569 10.49460 0.60119 0.003737 0.025596 -0.012337
12.28194 11.50064 12.64144 -0.006190 -0.006747 -0.001006
7.76886 1.06229 10.18493 0.000529 -0.011428 0.012295
4.80550 3.84234 7.97740 -0.005667 0.005905 -0.003522
9.77476 5.76504 13.28098 0.003468 0.000718 0.002602
6.50425 8.44221 11.39887 0.019737 -0.004259 -0.000948
10.94514 2.79424 2.61569 0.003265 -0.001798 -0.003363
11.97800 11.31863 5.04869 -0.004295 -0.000390 -0.002354
1.50322 1.27146 4.57758 -0.001241 -0.009353 -0.001902
10.38778 13.34189 10.31236 -0.012418 -0.005780 0.005235
2.26161 3.72282 11.02760 0.000263 -0.010219 0.000980
1.23320 1.01523 10.84055 0.004923 0.003677 0.005019
4.72516 4.44463 5.11838 0.012453 0.024544 0.006865
8.19908 7.45897 4.87410 -0.011035 -0.009176 0.005279
2.05071 8.10846 9.15656 -0.003467 -0.008131 0.003767
5.96087 10.60890 9.38543 0.002759 0.003855 -0.002746
6.20419 1.46153 3.14623 0.008729 0.001533 0.007940
10.53833 5.69352 9.00684 0.000118 -0.002254 0.012259
13.07198 4.93231 5.21232 -0.007309 -0.009025 0.005793
8.80287 10.90874 6.93471 0.003707 -0.002385 -0.005753
10.26790 9.71140 2.71659 0.006264 -0.002351 0.001920
1.37007 9.91435 11.91439 0.003127 0.009927 -0.002990
1.06000 5.27139 0.47101 0.000266 0.002504 0.002967
5.25230 10.37206 2.41063 0.001927 -0.002130 -0.008512
5.41010 11.63218 4.54359 0.011480 0.003935 -0.007357
2.24217 9.21966 6.19075 0.002062 0.009403 0.003949
2.09736 7.94803 4.06030 -0.009858 0.000846 0.008418
6.53092 11.57963 6.69960 -0.001187 0.013554 0.004693
7.51893 0.10140 7.70528 0.010235 -0.000145 0.009591
3.60871 1.73897 8.49920 0.002841 0.003932 0.006331
2.61520 13.16179 7.49815 0.003772 0.006954 0.004426
5.38400 6.21262 9.68865 0.004553 0.006232 -0.001908
8.94793 3.31732 11.85903 -0.005428 0.004126 0.002451
10.31095 7.72086 0.77839 -0.006258 -0.011358 -0.000766
12.05413 9.45825 0.84916 -0.012446 -0.007734 -0.002185
10.17118 11.50873 11.03960 0.000692 -0.005901 -0.002624
8.43069 9.76400 10.93466 -0.001853 -0.002933 -0.015424
1.27808 11.84871 0.10127 -0.001937 -0.006590 -0.006117
1.84106 12.54000 2.41982 0.003291 -0.002087 -0.006848
11.10741 13.09622 3.25091 0.004914 0.002014 -0.005778
10.54653 12.30507 0.97951 -0.004282 0.000166 -0.001223
1.47583 1.83561 7.60730 0.007346 0.002047 -0.005783
10.96036 12.25430 7.70780 -0.000429 0.001435 0.004577
9.81306 1.13971 11.94082 0.002615 -0.000366 0.002290
9.16785 1.91493 0.71373 0.008023 -0.001821 0.001093
13.29085 2.71387 1.64179 0.010921 -0.001969 0.002942
0.49197 1.85668 12.88316 0.005907 -0.003178 -0.006343
8.98194 4.08976 1.18298 0.007307 -0.003687 -0.008351
7.06470 5.26646 2.22843 0.004714 -0.005165 -0.001140
8.50747 4.16144 6.12608 -0.004583 0.001122 -0.000535
10.40996 2.92561 5.07159 0.002656 -0.000642 -0.001090
7.28511 9.11703 7.21882 -0.004783 -0.004347 -0.001817
3.16649 6.16632 7.16890 -0.012525 -0.004222 -0.000527
1.15288 10.14862 9.29019 -0.004378 -0.001909 0.000064
13.45961 12.17501 9.93877 -0.004902 0.002418 0.001552
3.58877 0.33465 11.53740 0.002568 0.008532 0.004405
4.79130 11.68643 11.03153 -0.005793 -0.003693 0.003422
13.23915 3.40065 11.21669 0.000907 0.003722 0.003582
11.52116 3.45752 9.41925 -0.019442 -0.000979 0.003757
1.18851 5.01217 6.92365 -0.000465 -0.008750 0.007264
2.92263 4.41017 8.58148 -0.007851 -0.009908 0.002618
11.84749 7.31381 3.71773 -0.007290 0.000488 0.007359
9.75579 8.45366 8.21801 0.005887 -0.007962 -0.008616
7.82944 10.66323 2.45035 -0.004724 0.011207 0.007812
6.40249 12.55861 1.72949 -0.002741 0.010917 0.004558
7.85638 1.45492 5.00251 0.001093 0.006350 -0.002400
9.32838 13.02044 5.73067 -0.002949 0.001771 -0.003629
4.00990 2.71618 3.03790 -0.001147 0.006230 -0.010775
2.83474 3.46172 0.95996 0.002887 0.002566 -0.008585
5.88746 1.55455 12.04967 -0.005525 -0.001008 -0.004106
7.07857 0.87891 0.62344 -0.013358 0.010043 0.000797
11.29637 6.66390 10.34222 0.008318 0.001533 0.002418
3.76419 2.88645 12.19861 -0.004825 -0.003408 -0.007175
-----------------------------------------------------------------------------------
total drift: -0.036343 -0.042697 0.052874
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5078209118 eV
energy without entropy= -1428.5559483595 energy(sigma->0) = -1428.52386339
d Force = 0.1198109E-03[-0.182E-05, 0.241E-03] d Energy = 0.1199662E-03-0.155E-06
d Force =-0.6970290E-01[-0.701E-01,-0.693E-01] d Ewald =-0.6970312E-01 0.219E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.2935984E-03 (-0.5267617E-02)
number of electron 692.0000050 magnetization
augmentation part 29.5131293 magnetization
free energy = -0.142850811879E+04 energy without entropy= -0.142855624120E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.9234883E-04 (-0.1196913E-03)
number of electron 692.0000050 magnetization
augmentation part 29.5132350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9314
0.9314
free energy = -0.142850821114E+04 energy without entropy= -0.142855634868E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) : 0.7372793E-05 (-0.3569638E-05)
number of electron 692.0000050 magnetization
augmentation part 29.5132350 magnetization
free energy = -0.142850820377E+04 energy without entropy= -0.142855630153E+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 -57.1295 2 -55.2160 3 -55.2351 4 -57.1512 5 -55.0762
6 -55.2832 7 -55.2995 8 -55.1831 9 -57.2239 10 -57.2437
11 -55.3435 12 -54.4243 13 -54.3050 14 -55.8577 15 -54.3615
16 -54.4732 17 -55.6701 18 -54.2484 19 -54.3465 20 -55.3971
21 -54.4032 22 -54.2385 23 -57.4108 24 -55.5213 25 -55.5176
26 -57.4534 27 -55.4198 28 -55.5267 29 -55.4911 30 -55.3390
31 -57.3837 32 -57.4351 33 -55.3073 34 -54.1087 35 -54.0575
36 -55.4145 37 -53.8664 38 -54.1297 39 -55.5574 40 -54.1245
41 -54.2901 42 -55.2369 43 -54.2505 44 -54.1083 45 -57.2908
46 -55.3172 47 -55.3976 48 -57.2846 49 -55.2652 50 -55.4679
51 -55.2391 52 -55.1855 53 -56.9291 54 -57.4784 55 -55.3578
56 -54.1905 57 -54.2794 58 -55.6831 59 -54.1609 60 -54.2579
61 -55.9651 62 -54.3687 63 -54.5452 64 -55.3858 65 -54.6540
66 -54.4979 67 -57.2018 68 -55.3755 69 -55.3784 70 -57.2670
71 -55.2215 72 -55.3224 73 -55.3672 74 -55.2986 75 -57.3097
76 -57.1587 77 -55.2895 78 -54.1531 79 -54.2082 80 -55.7326
81 -54.1175 82 -54.1705 83 -56.4385 84 -55.0075 85 -55.0043
86 -56.0177 87 -55.1669 88 -54.6060 89 -57.8517 90 -55.5841
91 -55.5893 92 -57.6975 93 -55.3978 94 -55.4249 95 -55.4072
96 -55.3879 97 -57.3335 98 -57.2759 99 -55.4264 100 -54.5279
101 -54.4160 102 -55.8453 103 -54.2977 104 -54.5041 105 -55.4460
106 -53.7747 107 -53.8392 108 -53.6386 109 -53.9686 110 -54.0357
111 -70.2552 112 -70.5998 113 -70.8926 114 -70.8519 115 -70.6707
116 -70.5519 117 -70.5791 118 -70.6814 119 -71.1675 120 -70.7864
121 -77.2503 122 -75.8253 123 -75.7940 124 -75.9252 125 -75.9821
126 -76.8372 127 -76.0812 128 -76.1728 129 -76.1238 130 -76.1361
131 -77.2902 132 -76.0699 133 -75.9217 134 -75.5138 135 -75.7427
136 -77.1837 137 -75.8353 138 -76.0042 139 -76.0001 140 -75.8687
141 -77.1189 142 -76.6785 143 -76.4235 144 -76.0516 145 -75.9701
146 -37.9353 147 -38.0885 148 -37.6072 149 -37.6201 150 -37.7423
151 -37.7494 152 -37.4639 153 -37.4931 154 -37.7357 155 -37.6359
156 -38.3896 157 -38.1930 158 -37.2648 159 -37.3903 160 -36.9340
161 -37.2637 162 -37.3148 163 -37.4021 164 -37.5575 165 -37.4211
166 -38.2724 167 -38.1031 168 -37.2322 169 -37.7026 170 -37.3928
171 -37.4200 172 -37.6076 173 -37.7093 174 -38.0205 175 -37.8550
176 -38.1684 177 -38.2527 178 -37.2565 179 -37.6682 180 -37.3569
181 -37.1851 182 -37.8541 183 -38.0976 184 -38.1687 185 -37.7273
186 -38.3185 187 -38.3532 188 -37.6884 189 -37.7323 190 -37.5870
191 -37.8035 192 -36.8707 193 -37.0324 194 -37.3237 195 -37.5620
196 -39.8363 197 -36.8025
E-fermi : -0.3712 XC(G=0): -7.3701 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6779 2.00000
3 -22.6374 2.00000
4 -22.6169 2.00000
5 -22.6056 2.00000
6 -22.5578 2.00000
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270 -4.2913 2.00000
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344 -0.6240 2.07046
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346 -0.5091 1.91242
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349 0.8050 -0.00000
350 0.8659 -0.00000
351 1.0465 -0.00000
352 1.1766 -0.00000
353 1.6263 -0.00000
354 1.6427 -0.00000
355 1.7980 -0.00000
356 1.8204 -0.00000
357 1.8680 -0.00000
358 1.9366 -0.00000
359 1.9512 -0.00000
360 2.1345 -0.00000
361 2.1976 -0.00000
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363 2.9436 -0.00000
364 3.0402 -0.00000
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380 3.8032 -0.00000
381 3.8449 -0.00000
382 4.0175 -0.00000
383 4.0989 -0.00000
384 4.1996 -0.00000
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392 4.7797 -0.00000
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395 4.8975 -0.00000
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400 5.0580 0.00000
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403 5.1328 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.396
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
9.121 -4.355 -0.451 -0.029 -0.315 -0.105 -0.003 -0.070
-4.355 2.231 0.285 0.051 0.241 0.067 0.003 0.046
-0.451 0.285 1.884 -0.201 0.248 0.204 -0.039 0.035
-0.029 0.051 -0.201 1.398 0.207 -0.039 0.119 0.027
-0.315 0.241 0.248 0.207 1.529 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -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 -3815.79346 79.89195 -2976.98871 -203.05388 2252.12089 1112.43987
Hartree 5995.11151 9652.32425 6519.43237 -332.96809 1150.45136 206.56351
E(xc) -2772.77027 -2774.64612 -2772.39668 1.06038 5.77357 4.85987
Local -10814.18261-18459.06839-12234.96927 563.95795 -3331.74656 -1240.13053
n-local -1260.25808 -1259.05609 -1258.12083 -7.99103 0.08920 -5.03154
augment 137.03485 139.32894 140.79703 -0.37638 2.28694 0.24855
Kinetic 11611.35857 11705.82796 11664.36453 -20.52626 -81.05695 -75.20644
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.2004034 -15.0984302 -17.5824716 0.1026862 -2.0815487 3.7433029
in kB -12.5848883 -9.8962534 -11.5244162 0.0673056 -1.3643494 2.4535448
external PRESSURE = -11.3351860 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 0.033676850 0.000000000 0.074235440 -0.000185589 0.000000000
0.033676850 13.470739210 0.000000000 -0.000185589 0.074235440 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.900E+01 0.498E+01 0.606E+02 0.111E-11 -.391E-12 -.590E-12 -.902E+01 -.505E+01 -.605E+02 -.151E-01 0.285E-01 -.275E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61999 6.02589 11.86964 0.000546 0.009828 -0.002435
0.31531 6.69133 12.46742 -0.002403 -0.011221 0.005951
0.40318 7.96516 11.88761 0.005330 -0.013075 0.009628
12.79436 8.11303 10.85555 0.000146 0.003010 -0.003958
1.32760 8.90762 12.32351 -0.007593 -0.002905 -0.007125
2.13958 8.49232 13.37242 0.004903 0.005202 -0.000201
2.06440 7.20972 0.46369 -0.006082 0.000496 -0.008321
1.15588 6.25770 0.01658 0.010008 -0.001380 0.013054
2.91621 7.17905 1.68010 0.000596 -0.002567 0.009468
3.03604 9.32217 0.74162 0.005548 -0.008803 0.008460
3.68233 9.07551 3.10882 -0.001561 0.009417 0.009261
4.61618 10.10026 3.24981 0.002249 0.004060 -0.000804
4.70178 10.81177 4.44779 0.005926 0.008877 0.004305
3.84941 10.47945 5.49881 0.004274 0.005711 -0.000300
2.92026 9.43959 5.36591 -0.000714 0.003546 -0.002525
2.83764 8.73932 4.17589 -0.008464 0.000054 0.005024
4.49890 12.28289 7.01658 -0.001409 0.004541 0.006121
5.88731 12.38534 7.04675 -0.004843 0.007203 0.003516
6.43535 0.04456 7.62072 -0.004302 -0.003048 0.001517
5.62681 1.05286 8.14896 0.013035 0.006851 0.009328
4.23379 0.95737 8.07400 0.002555 -0.004427 -0.000220
3.69299 13.30551 7.50466 0.001298 0.006939 0.002434
7.18707 2.07753 9.84428 -0.000159 0.001810 0.004399
7.30907 3.44833 10.41496 -0.004160 0.013767 0.007460
6.34930 4.26301 9.80599 0.005481 0.001249 0.005912
5.66097 3.46544 8.76723 0.000467 0.004873 0.003872
6.14686 5.59441 10.15933 0.005759 0.003600 0.000116
7.02267 6.07884 11.12378 0.008844 -0.013582 -0.008531
8.00237 5.27188 11.70827 -0.002322 -0.002185 -0.007403
8.16974 3.92639 11.39817 0.000301 -0.004610 -0.002300
8.85756 6.12635 12.56113 0.000471 0.000446 -0.005197
7.21851 7.47280 11.60774 -0.001135 0.001745 -0.013201
9.28418 8.58582 12.55186 -0.000936 -0.000349 -0.003715
10.28788 8.52841 0.05508 0.009532 0.009332 -0.000514
11.27853 9.50186 0.08546 -0.006073 -0.002510 -0.002007
11.25007 10.55699 12.64803 -0.005761 -0.007658 -0.004192
10.21406 10.65990 11.71950 0.005176 -0.001947 -0.000341
9.23321 9.67407 11.66538 0.013705 0.003706 -0.001521
12.61027 12.00119 0.42458 -0.006860 -0.004945 -0.011904
0.47958 12.10410 0.79746 -0.004497 -0.003600 0.006491
0.79860 12.50333 2.10143 0.001509 -0.001147 0.003263
13.23951 12.83395 2.99529 -0.003440 -0.001572 -0.001802
11.90513 12.80644 2.56729 0.000950 -0.001208 -0.000783
11.58599 12.37715 1.29556 -0.003039 -0.005305 -0.000241
12.58897 12.35112 5.28948 0.003737 0.000019 0.002676
12.64468 13.06507 6.57039 -0.001949 -0.004348 -0.003474
0.19330 0.48147 6.50465 0.004761 0.002280 -0.010786
0.67444 0.53476 5.07970 0.002678 -0.004141 -0.003269
0.61311 1.17236 7.63838 0.008456 0.004981 -0.010377
13.31724 1.00071 8.78838 0.001860 -0.002134 -0.001489
12.15465 0.23517 8.76470 -0.011494 -0.000159 0.000968
11.82247 12.92303 7.67630 -0.002873 0.001593 -0.002570
11.46098 0.33903 10.06015 0.009342 0.007821 -0.012424
0.04898 1.49517 10.20207 -0.008635 -0.009583 -0.006436
11.92875 1.50451 12.21702 -0.005523 0.006022 0.008013
10.57969 1.51379 12.61729 -0.008311 -0.002479 -0.007300
10.21563 1.95623 0.41682 0.000407 -0.004026 0.000296
11.18918 2.42169 1.30212 -0.003325 -0.001955 -0.004507
12.53322 2.39307 0.92523 0.008107 -0.002988 0.003871
12.90520 1.92533 13.13919 -0.002160 0.001777 -0.000539
9.79809 3.40798 3.06405 0.003327 -0.004527 -0.006848
8.85052 4.05119 2.26061 -0.001745 -0.001360 -0.003862
7.78271 4.73069 2.85132 -0.001293 -0.000740 0.006745
7.65436 4.77105 4.23740 -0.002569 0.002562 0.002807
8.59797 4.11227 5.03835 -0.005553 0.002733 -0.001694
9.65964 3.42882 4.45991 -0.002009 0.001879 -0.011614
5.42381 5.39444 5.40500 0.004101 -0.000350 -0.008059
5.15206 6.53338 6.35416 -0.002719 -0.007030 -0.016603
6.26144 7.38740 6.34291 0.005830 0.002781 -0.006178
7.20257 6.90106 5.31240 -0.005954 0.000728 0.002478
6.41153 8.46537 7.21125 -0.001079 -0.003400 -0.006359
5.34410 8.66993 8.07266 0.004539 0.004795 0.003530
4.18957 7.88588 8.03333 -0.006706 0.000424 0.008978
4.06097 6.78424 7.18554 -0.005846 -0.003239 0.000949
3.18951 8.50827 8.94519 0.001784 0.003506 0.009468
5.14859 9.76775 9.04792 0.000706 -0.000392 0.002203
3.09022 10.79608 10.01991 -0.010840 0.002778 0.006656
1.72689 10.94996 9.74799 -0.007623 -0.013895 -0.001841
1.05782 12.11834 10.09928 0.001193 0.003226 0.004068
1.76376 13.19691 10.63862 0.004137 -0.000582 0.005025
3.09351 13.00162 11.02477 0.010982 -0.000340 0.006369
3.75077 11.80497 10.74215 0.000759 -0.013040 0.000938
1.50102 3.64598 10.05622 0.003553 0.001866 -0.007055
0.10038 3.06802 10.20715 -0.008176 0.003188 0.006105
12.57756 3.62687 9.21855 0.004801 -0.007142 0.008021
12.97784 4.33676 8.13922 0.000788 -0.001484 -0.011388
0.91550 4.53155 7.86373 0.007071 -0.006368 -0.000782
1.87051 4.18925 8.75817 -0.000468 -0.001190 -0.006244
11.09137 5.89798 7.92754 0.002326 -0.006454 -0.009146
10.88790 7.02381 7.01289 0.000960 -0.004525 0.012880
11.53402 6.73795 5.80113 -0.006181 -0.005459 0.004855
12.31853 5.49303 5.98841 0.000785 -0.004560 -0.005424
11.41294 7.56311 4.68650 0.001481 -0.005736 0.007824
10.65643 8.70930 4.90350 0.002845 0.007892 -0.013607
10.13356 9.04237 6.15509 0.002498 0.002893 -0.002409
10.20723 8.20683 7.25645 0.001014 0.007712 -0.007389
9.35936 10.29058 6.03037 -0.004166 -0.002419 0.009052
10.12603 9.69233 3.92467 0.000799 0.003316 0.005859
8.64530 11.71874 4.14638 0.000563 0.003334 0.004977
7.85076 11.60326 3.00222 0.001076 -0.003867 0.004517
7.05777 12.67407 2.59162 -0.008439 0.006263 -0.002842
7.03061 0.39007 3.33893 0.001042 0.008339 -0.000089
7.87037 0.51805 4.45033 -0.004087 0.011722 0.000582
8.69621 12.92841 4.84983 0.000757 0.005840 0.003190
5.58648 1.74531 1.94210 -0.007301 0.005399 -0.003854
4.39662 2.47061 2.04740 0.005021 0.003208 0.003469
3.75493 2.88091 0.88222 0.005493 -0.001457 -0.000379
4.28253 2.56132 13.09808 -0.006682 -0.000392 -0.000527
5.46796 1.83065 13.01739 -0.005107 0.000873 -0.001072
6.14060 1.42867 0.69968 -0.005746 0.006067 0.002292
12.08125 6.91743 10.95141 -0.000516 -0.011240 0.003162
3.41814 8.49722 1.83599 -0.001834 0.002800 0.005347
6.19034 2.16378 8.83601 0.005567 0.008266 0.011202
8.42316 7.46477 12.35701 0.002127 -0.002554 -0.003436
13.42068 13.04832 4.39382 0.005688 0.002174 -0.002977
12.28425 1.08812 10.90099 0.003098 0.005060 0.008668
6.73188 5.65052 4.89211 -0.004174 -0.007350 -0.004152
3.79281 9.67321 9.48511 -0.006283 -0.002008 0.004366
12.05788 5.06091 7.33267 -0.004471 -0.004497 -0.002803
9.33727 10.60263 4.66793 0.005554 -0.004198 0.001781
3.81557 11.10850 6.71927 -0.000268 -0.002302 -0.016504
12.19397 4.90475 12.11623 0.003088 -0.003432 0.006448
12.55142 9.01766 10.06906 0.007191 -0.007738 0.004884
3.11634 6.24900 2.44634 -0.004509 0.007700 0.003129
3.34547 10.49458 0.60065 0.001252 0.006927 -0.006172
12.28180 11.50023 12.64143 -0.000138 0.000277 0.003065
7.76856 1.06224 10.18515 -0.002023 -0.004427 0.011541
4.80576 3.84259 7.97777 -0.005852 0.005317 -0.003948
9.77451 5.76507 13.28082 0.008219 -0.001659 0.005753
6.50482 8.44236 11.39874 0.008552 0.005429 -0.005895
10.94518 2.79409 2.61562 0.001837 -0.000711 -0.000307
11.97774 11.31843 5.04856 0.000641 0.007401 -0.000751
1.50350 1.27136 4.57733 -0.004878 -0.012998 0.000431
10.38780 13.34190 10.31253 -0.004027 -0.001741 0.001773
2.26152 3.72235 11.02768 0.003081 -0.007664 -0.001409
1.23335 1.01527 10.84076 -0.002122 0.002880 0.001152
4.72498 4.44467 5.11836 0.000996 0.005287 -0.000460
8.19934 7.45891 4.87406 -0.005328 -0.007057 0.001235
2.05033 8.10835 9.15694 0.006211 -0.003408 0.003465
5.96103 10.60905 9.38523 -0.004144 -0.001872 -0.003846
6.20428 1.46189 3.14606 0.005208 0.005147 0.005773
10.53850 5.69354 9.00685 0.000687 -0.002903 0.010248
13.07199 4.93175 5.21248 -0.005439 -0.008409 -0.001052
8.80274 10.90894 6.93457 0.003940 -0.003694 -0.001857
10.26810 9.71138 2.71686 0.005695 -0.001356 -0.000256
1.36972 9.91430 11.91400 0.005638 0.004466 0.002124
1.06043 5.27143 0.47155 -0.002413 0.001880 0.000964
5.25227 10.37183 2.41023 0.000728 -0.001970 -0.005806
5.41029 11.63204 4.54336 0.014604 0.007906 -0.006820
2.24228 9.22011 6.19102 -0.001244 0.007707 0.006720
2.09728 7.94835 4.06059 -0.011914 -0.001809 0.007101
6.53114 11.57981 6.69964 -0.005620 0.015343 0.005349
7.51900 0.10097 7.70541 0.011144 0.001255 0.010425
3.60861 1.73917 8.49944 0.008211 -0.001755 0.003368
2.61544 13.16238 7.49847 0.002968 0.004716 0.003116
5.38427 6.21305 9.68875 0.007075 0.001719 -0.001663
8.94775 3.31718 11.85905 -0.007847 0.007755 0.001419
10.31100 7.72069 0.77843 -0.006631 -0.007749 -0.004429
12.05374 9.45787 0.84922 -0.009009 -0.005498 -0.000589
10.17111 11.50852 11.03935 0.003220 -0.005142 -0.000921
8.43085 9.76410 10.93410 0.002737 -0.004057 -0.010907
1.27806 11.84851 0.10110 -0.003481 -0.006185 -0.003648
1.84100 12.53990 2.41941 0.003836 -0.001717 -0.004492
11.10747 13.09631 3.25082 0.003934 0.002674 -0.004508
10.54642 12.30516 0.97965 -0.003312 -0.000177 -0.000718
1.47593 1.83557 7.60706 0.010661 0.004357 -0.005720
10.96046 12.25441 7.70792 -0.004318 -0.001342 0.004699
9.81310 1.13963 11.94088 0.003570 0.000755 0.003933
9.16798 1.91492 0.71390 0.007908 -0.002744 0.000093
13.29100 2.71373 1.64175 0.007047 -0.003554 0.000445
0.49219 1.85647 12.88277 -0.001420 -0.001959 -0.002707
8.98210 4.08966 1.18291 0.005606 -0.002747 -0.007223
7.06462 5.26645 2.22853 0.004091 -0.004787 -0.002269
8.50728 4.16150 6.12586 -0.004773 0.001215 0.000600
10.41020 2.92554 5.07139 -0.001458 0.001828 -0.001792
7.28506 9.11685 7.21861 0.000193 0.000356 -0.000774
3.16617 6.16642 7.16901 -0.011662 -0.005355 -0.001659
1.15288 10.14862 9.29025 -0.005775 -0.002887 -0.000314
13.45939 12.17548 9.93894 -0.001902 -0.000179 0.001375
3.58864 0.33473 11.53735 0.002801 0.005547 0.003675
4.79131 11.68582 11.03148 -0.005899 -0.002746 0.004343
13.23928 3.40076 11.21681 0.000891 0.004015 0.002467
11.52097 3.45766 9.41914 -0.013554 -0.001137 0.003619
1.18839 5.01197 6.92372 0.002009 -0.006425 0.001454
2.92252 4.40985 8.58169 -0.002345 -0.008828 -0.000025
11.84741 7.31348 3.71797 -0.004620 0.000010 0.000054
9.75576 8.45381 8.21778 0.004014 -0.009045 -0.001730
7.82941 10.66339 2.45073 -0.005714 0.008734 0.005218
6.40239 12.55911 1.72966 -0.003250 0.007741 0.002685
7.85627 1.45545 5.00237 0.002523 0.005144 -0.000991
9.32842 13.02020 5.73060 0.000046 0.004163 0.001236
4.00982 2.71647 3.03756 -0.001517 0.006674 -0.006770
2.83458 3.46206 0.95972 0.005013 0.000711 -0.007574
5.88737 1.55448 12.04973 -0.006822 -0.000605 -0.001512
7.07836 0.87910 0.62352 -0.013323 0.010325 0.000566
11.29667 6.66406 10.34223 0.004822 0.000269 -0.000151
3.76395 2.88631 12.19862 -0.005965 -0.002585 -0.010197
-----------------------------------------------------------------------------------
total drift: -0.035954 -0.041772 0.049799
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5082037702 eV
energy without entropy= -1428.5563015350 energy(sigma->0) = -1428.52423636
d Force = 0.3819535E-03[ 0.246E-03, 0.518E-03] d Energy = 0.3828584E-03-0.905E-06
d Force = 0.2415995E+00[ 0.241E+00, 0.242E+00] d Ewald = 0.2416005E+00-0.940E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000383 1 .order -0.000382 -0.000518 -0.000246
(g-gl).g = 0.194E-02 g.g = 0.184E-02 gl.gl = 0.322E-02
g(Force) = 0.184E-02 g(Stress)= 0.000E+00 ortho =-0.104E-04
gamma = 0.60469
trial = 0.28266
opt step = 0.53840 (harmonic = 0.53840) maximal distance =0.00113569
next E = -1428.508314 (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 1.453 0.093 2.243
2 0.700 1.506 0.037 2.244
3 0.699 1.498 0.037 2.234
4 0.696 1.442 0.092 2.230
5 0.699 1.491 0.033 2.223
6 0.699 1.507 0.038 2.244
7 0.699 1.506 0.037 2.243
8 0.696 1.489 0.033 2.218
9 0.697 1.443 0.091 2.231
10 0.698 1.441 0.090 2.230
11 0.682 1.489 0.047 2.218
12 0.696 1.494 0.033 2.223
13 0.692 1.510 0.032 2.234
14 0.688 1.455 0.056 2.199
15 0.695 1.510 0.032 2.237
16 0.696 1.499 0.033 2.228
17 0.688 1.458 0.055 2.201
18 0.696 1.503 0.032 2.231
19 0.695 1.494 0.032 2.222
20 0.683 1.487 0.046 2.216
21 0.697 1.501 0.033 2.231
22 0.699 1.513 0.033 2.245
23 0.698 1.444 0.091 2.232
24 0.699 1.505 0.037 2.241
25 0.700 1.510 0.038 2.248
26 0.698 1.451 0.092 2.240
27 0.696 1.491 0.033 2.220
28 0.700 1.507 0.038 2.244
29 0.701 1.510 0.038 2.249
30 0.697 1.490 0.033 2.220
31 0.698 1.448 0.091 2.236
32 0.696 1.442 0.090 2.228
33 0.682 1.478 0.046 2.206
34 0.696 1.501 0.033 2.230
35 0.697 1.508 0.033 2.238
36 0.689 1.453 0.054 2.195
37 0.698 1.506 0.032 2.235
38 0.694 1.495 0.032 2.222
39 0.689 1.450 0.055 2.194
40 0.694 1.499 0.031 2.224
41 0.694 1.488 0.032 2.215
42 0.682 1.485 0.046 2.213
43 0.699 1.501 0.033 2.233
44 0.698 1.512 0.033 2.243
45 0.700 1.455 0.092 2.247
46 0.701 1.520 0.039 2.260
47 0.697 1.498 0.037 2.232
48 0.695 1.433 0.090 2.218
49 0.695 1.491 0.033 2.219
50 0.698 1.494 0.037 2.229
51 0.703 1.519 0.039 2.261
52 0.697 1.496 0.033 2.226
53 0.696 1.459 0.093 2.248
54 0.657 1.366 0.059 2.082
55 0.680 1.473 0.045 2.198
56 0.695 1.497 0.032 2.223
57 0.693 1.506 0.032 2.232
58 0.686 1.452 0.054 2.193
59 0.695 1.502 0.032 2.229
60 0.694 1.494 0.032 2.221
61 0.686 1.447 0.055 2.189
62 0.693 1.506 0.031 2.230
63 0.697 1.488 0.033 2.218
64 0.680 1.484 0.046 2.210
65 0.696 1.493 0.033 2.222
66 0.694 1.505 0.032 2.231
67 0.696 1.433 0.090 2.219
68 0.697 1.494 0.036 2.227
69 0.700 1.509 0.038 2.247
70 0.700 1.452 0.092 2.245
71 0.697 1.495 0.033 2.224
72 0.702 1.512 0.038 2.252
73 0.699 1.506 0.037 2.242
74 0.695 1.484 0.033 2.212
75 0.695 1.437 0.089 2.221
76 0.697 1.444 0.091 2.232
77 0.681 1.479 0.045 2.205
78 0.697 1.503 0.033 2.233
79 0.695 1.511 0.033 2.238
80 0.685 1.446 0.054 2.185
81 0.695 1.502 0.032 2.229
82 0.695 1.491 0.032 2.218
83 0.703 1.434 0.076 2.214
84 0.674 1.495 0.031 2.201
85 0.696 1.479 0.031 2.206
86 0.683 1.485 0.047 2.216
87 0.702 1.480 0.033 2.216
88 0.704 1.502 0.031 2.238
89 0.700 1.444 0.090 2.235
90 0.700 1.519 0.039 2.258
91 0.698 1.506 0.037 2.241
92 0.698 1.436 0.090 2.224
93 0.695 1.488 0.033 2.215
94 0.701 1.503 0.037 2.241
95 0.703 1.514 0.038 2.255
96 0.697 1.497 0.033 2.227
97 0.698 1.451 0.091 2.240
98 0.699 1.444 0.092 2.235
99 0.682 1.494 0.047 2.223
100 0.695 1.494 0.033 2.221
101 0.692 1.506 0.032 2.229
102 0.688 1.455 0.057 2.200
103 0.698 1.511 0.032 2.241
104 0.697 1.502 0.033 2.232
105 0.688 1.453 0.055 2.196
106 0.697 1.502 0.032 2.230
107 0.696 1.487 0.033 2.216
108 0.696 1.499 0.033 2.227
109 0.695 1.492 0.033 2.221
110 0.693 1.508 0.032 2.233
111 0.973 2.267 0.027 3.267
112 0.967 2.229 0.032 3.227
113 0.966 2.234 0.032 3.232
114 0.965 2.224 0.031 3.220
115 0.966 2.231 0.032 3.229
116 0.961 2.219 0.030 3.209
117 0.965 2.234 0.032 3.231
118 0.964 2.220 0.031 3.214
119 0.966 2.228 0.031 3.226
120 0.966 2.245 0.033 3.244
121 1.244 2.931 0.022 4.196
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 2.911 0.021 4.180
127 1.282 2.869 0.025 4.175
128 1.278 2.883 0.024 4.184
129 1.280 2.877 0.024 4.181
130 1.279 2.874 0.024 4.176
131 1.245 2.923 0.022 4.189
132 1.276 2.887 0.023 4.186
133 1.280 2.869 0.024 4.173
134 1.277 2.885 0.023 4.186
135 1.278 2.867 0.022 4.167
136 1.251 2.903 0.019 4.173
137 1.281 2.870 0.025 4.175
138 1.276 2.886 0.023 4.185
139 1.276 2.879 0.023 4.178
140 1.281 2.875 0.024 4.180
141 1.248 2.926 0.023 4.196
142 1.274 2.888 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 0.167
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 0.166
167 0.161 0.002 0.000 0.163
168 0.162 0.002 0.000 0.165
169 0.165 0.002 0.000 0.167
170 0.163 0.002 0.000 0.166
171 0.164 0.002 0.000 0.166
172 0.164 0.002 0.000 0.166
173 0.164 0.002 0.000 0.166
174 0.165 0.002 0.000 0.167
175 0.164 0.002 0.000 0.166
176 0.162 0.002 0.000 0.164
177 0.164 0.002 0.000 0.166
178 0.163 0.002 0.000 0.166
179 0.167 0.002 0.000 0.169
180 0.163 0.002 0.000 0.166
181 0.164 0.002 0.000 0.166
182 0.159 0.002 0.000 0.161
183 0.163 0.002 0.000 0.166
184 0.164 0.002 0.000 0.166
185 0.162 0.002 0.000 0.164
186 0.162 0.002 0.000 0.164
187 0.162 0.002 0.000 0.164
188 0.164 0.002 0.000 0.166
189 0.164 0.002 0.000 0.166
190 0.164 0.002 0.000 0.167
191 0.165 0.002 0.000 0.168
192 0.162 0.002 0.000 0.164
193 0.165 0.002 0.000 0.168
194 0.166 0.002 0.000 0.169
195 0.165 0.002 0.000 0.167
196 0.153 0.004 0.000 0.157
197 0.164 0.002 0.000 0.166
--------------------------------------------------
tot 126.36 257.80 6.08 390.24
total amount of memory used by VASP MPI-rank0 689741. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25698. 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): 2312.312
User time (sec): 2309.208
System time (sec): 3.104
Elapsed time (sec): 2312.045
Maximum memory used (kb): 1513628.
Average memory used (kb): N/A
Minor page faults: 754729
Major page faults: 0
Voluntary context switches: 23237