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 19:38:05
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 1.22 111 1.39 2 1.48
2 0.022 0.497 0.925- 8 1.39 3 1.40 1 1.48
3 0.029 0.591 0.882- 5 1.39 2 1.40 4 1.50
4 0.948 0.600 0.806- 123 1.22 111 1.39 3 1.50
5 0.097 0.661 0.915- 146 1.09 3 1.39 6 1.39
6 0.157 0.630 0.993- 5 1.39 7 1.40 10 1.48
7 0.152 0.535 0.034- 8 1.39 6 1.40 9 1.49
8 0.084 0.464 0.001- 147 1.09 7 1.39 2 1.39
9 0.215 0.532 0.124- 124 1.22 112 1.42 7 1.49
10 0.224 0.692 0.055- 125 1.22 112 1.42 6 1.48
11 0.272 0.673 0.231- 12 1.39 16 1.40 112 1.42
12 0.341 0.749 0.241- 148 1.09 11 1.39 13 1.40
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- 121 1.39 18 1.39 22 1.39
18 0.435 0.918 0.523- 152 1.09 19 1.39 17 1.39
19 0.478 0.002 0.566- 153 1.09 18 1.39 20 1.40
20 0.418 0.077 0.605- 21 1.40 19 1.40 113 1.42
21 0.314 0.070 0.599- 154 1.09 22 1.38 20 1.40
22 0.272 0.987 0.557- 155 1.09 21 1.38 17 1.39
23 0.533 0.153 0.731- 127 1.22 113 1.42 24 1.49
24 0.542 0.255 0.773- 30 1.39 25 1.40 23 1.49
25 0.471 0.315 0.728- 27 1.39 24 1.40 26 1.48
26 0.420 0.256 0.651- 128 1.22 113 1.41 25 1.48
27 0.455 0.414 0.754- 156 1.09 28 1.39 25 1.39
28 0.520 0.450 0.826- 27 1.39 29 1.40 32 1.49
29 0.593 0.390 0.869- 30 1.39 28 1.40 31 1.48
30 0.606 0.290 0.846- 157 1.09 24 1.39 29 1.39
31 0.656 0.453 0.933- 129 1.22 114 1.42 29 1.48
32 0.534 0.553 0.862- 130 1.22 114 1.42 28 1.49
33 0.688 0.636 0.932- 34 1.40 38 1.40 114 1.42
34 0.762 0.631 0.004- 158 1.08 35 1.39 33 1.40
35 0.836 0.703 0.006- 159 1.09 34 1.39 36 1.39
36 0.833 0.782 0.939- 35 1.39 126 1.39 37 1.39
37 0.756 0.790 0.870- 160 1.09 38 1.39 36 1.39
38 0.684 0.716 0.866- 161 1.09 37 1.39 33 1.40
39 0.934 0.889 0.032- 126 1.39 40 1.40 44 1.40
40 0.033 0.899 0.059- 162 1.09 39 1.40 41 1.40
41 0.057 0.928 0.156- 163 1.09 42 1.40 40 1.40
42 0.981 0.950 0.222- 41 1.40 43 1.40 115 1.43
43 0.881 0.948 0.191- 164 1.09 44 1.38 42 1.40
44 0.858 0.917 0.096- 165 1.09 43 1.38 39 1.40
45 0.932 0.914 0.393- 132 1.22 115 1.41 46 1.47
46 0.936 0.967 0.488- 52 1.39 47 1.40 45 1.47
47 0.014 0.036 0.483- 49 1.39 46 1.40 48 1.51
48 0.050 0.040 0.377- 133 1.21 115 1.42 47 1.51
49 0.045 0.087 0.567- 166 1.09 47 1.39 50 1.40
50 0.989 0.072 0.652- 51 1.39 49 1.40 54 1.52
51 0.902 0.015 0.651- 52 1.39 50 1.39 53 1.47
52 0.875 0.957 0.570- 167 1.09 46 1.39 51 1.39
53 0.851 0.023 0.747- 134 1.23 116 1.39 51 1.47
54 0.004 0.111 0.757- 136 1.43 116 1.48 50 1.52 84 1.58
55 0.885 0.109 0.907- 60 1.41 56 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 58 1.39 56 1.39
58 0.830 0.178 0.097- 131 1.39 57 1.39 59 1.40
59 0.930 0.175 0.069- 170 1.09 60 1.39 58 1.40
60 0.958 0.141 0.976- 171 1.09 59 1.39 55 1.41
61 0.727 0.251 0.227- 131 1.38 62 1.40 66 1.40
62 0.656 0.299 0.168- 172 1.09 63 1.40 61 1.40
63 0.577 0.350 0.212- 173 1.09 64 1.39 62 1.40
64 0.567 0.353 0.315- 63 1.39 65 1.40 117 1.44
65 0.638 0.304 0.374- 174 1.09 66 1.39 64 1.40
66 0.716 0.253 0.331- 175 1.09 65 1.39 61 1.40
67 0.402 0.399 0.401- 137 1.21 117 1.43 68 1.51
68 0.381 0.484 0.472- 74 1.40 69 1.40 67 1.51
69 0.464 0.547 0.471- 71 1.39 68 1.40 70 1.48
70 0.534 0.511 0.395- 138 1.22 117 1.40 69 1.48
71 0.475 0.627 0.535- 176 1.09 72 1.39 69 1.39
72 0.395 0.643 0.599- 71 1.39 73 1.39 76 1.48
73 0.309 0.585 0.596- 72 1.39 74 1.40 75 1.49
74 0.300 0.503 0.533- 177 1.09 73 1.40 68 1.40
75 0.235 0.631 0.664- 139 1.22 118 1.42 73 1.49
76 0.381 0.724 0.672- 140 1.21 118 1.43 72 1.48
77 0.227 0.801 0.744- 78 1.40 82 1.40 118 1.43
78 0.126 0.812 0.723- 178 1.08 79 1.40 77 1.40
79 0.076 0.899 0.750- 179 1.08 80 1.39 78 1.40
80 0.129 0.979 0.790- 79 1.39 81 1.40 136 1.40
81 0.227 0.965 0.818- 180 1.09 82 1.40 80 1.40
82 0.276 0.876 0.797- 181 1.09 81 1.40 77 1.40
83 0.111 0.271 0.747- 135 1.24 88 1.45 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 1.43 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 1.45
89 0.822 0.436 0.589- 142 1.23 119 1.41 90 1.47
90 0.807 0.519 0.521- 96 1.39 91 1.40 89 1.47
91 0.855 0.498 0.431- 93 1.39 90 1.40 92 1.49
92 0.913 0.406 0.445- 143 1.22 119 1.44 91 1.49
93 0.846 0.560 0.348- 186 1.09 91 1.39 94 1.39
94 0.789 0.645 0.364- 93 1.39 95 1.40 98 1.49
95 0.751 0.669 0.457- 96 1.39 94 1.40 97 1.48
96 0.756 0.607 0.539- 187 1.09 95 1.39 90 1.39
97 0.693 0.762 0.448- 144 1.23 120 1.40 95 1.48
98 0.750 0.718 0.291- 145 1.22 120 1.42 94 1.49
99 0.640 0.868 0.308- 100 1.40 104 1.40 120 1.42
100 0.581 0.860 0.223- 188 1.09 99 1.40 101 1.40
101 0.522 0.939 0.192- 189 1.09 100 1.40 102 1.40
102 0.522 0.027 0.248- 141 1.37 103 1.40 101 1.40
103 0.584 0.037 0.330- 190 1.09 104 1.39 102 1.40
104 0.643 0.958 0.360- 191 1.09 103 1.39 99 1.40
105 0.414 0.128 0.144- 141 1.38 110 1.40 106 1.40
106 0.326 0.182 0.152- 192 1.09 107 1.39 105 1.40
107 0.279 0.213 0.066- 193 1.09 106 1.39 108 1.40
108 0.318 0.189 0.972- 197 1.09 109 1.40 107 1.40
109 0.406 0.135 0.966- 194 1.09 110 1.40 108 1.40
110 0.455 0.105 0.052- 195 1.09 109 1.40 105 1.40
111 0.895 0.511 0.813- 196 1.02 1 1.39 4 1.39
112 0.252 0.630 0.136- 9 1.42 11 1.42 10 1.42
113 0.459 0.160 0.656- 26 1.41 20 1.42 23 1.42
114 0.624 0.552 0.918- 32 1.42 33 1.42 31 1.42
115 0.994 0.966 0.326- 45 1.41 48 1.42 42 1.43
116 0.912 0.078 0.809- 53 1.39 55 1.43 54 1.48
117 0.499 0.418 0.363- 70 1.40 67 1.43 64 1.44
118 0.280 0.718 0.704- 75 1.42 76 1.43 77 1.43
119 0.894 0.374 0.545- 89 1.41 86 1.43 92 1.44
120 0.691 0.785 0.346- 97 1.40 99 1.42 98 1.42
121 0.281 0.824 0.499- 14 1.37 17 1.39
122 0.904 0.362 0.899- 1 1.22
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 1.39
127 0.576 0.078 0.756- 23 1.22
128 0.356 0.284 0.592- 26 1.22
129 0.725 0.426 0.986- 31 1.22
130 0.481 0.625 0.846- 32 1.22
131 0.812 0.206 0.194- 61 1.38 58 1.39
132 0.887 0.838 0.375- 45 1.22
133 0.112 0.094 0.340- 48 1.21
134 0.768 0.988 0.765- 53 1.23
135 0.167 0.276 0.819- 83 1.24
136 0.092 0.075 0.805- 80 1.40 54 1.43
137 0.350 0.329 0.380- 67 1.21
138 0.607 0.553 0.362- 70 1.22
139 0.151 0.601 0.679- 75 1.22
140 0.441 0.787 0.697- 76 1.21
141 0.460 0.107 0.234- 102 1.37 105 1.38
142 0.781 0.421 0.669- 89 1.23
143 0.969 0.364 0.387- 92 1.22
144 0.652 0.808 0.515- 97 1.23
145 0.760 0.719 0.202- 98 1.22
146 0.100 0.736 0.885- 5 1.09
147 0.077 0.391 0.035- 8 1.09
148 0.388 0.769 0.179- 12 1.09
149 0.400 0.863 0.337- 13 1.09
150 0.165 0.684 0.460- 15 1.09
151 0.154 0.589 0.301- 16 1.09
152 0.482 0.859 0.497- 18 1.09
153 0.558 0.007 0.572- 19 1.09
154 0.268 0.128 0.631- 21 1.09
155 0.192 0.976 0.556- 22 1.09
156 0.399 0.460 0.719- 27 1.09
157 0.664 0.245 0.880- 30 1.09
158 0.764 0.571 0.058- 34 1.08
159 0.893 0.700 0.063- 35 1.09
160 0.753 0.853 0.820- 37 1.09
161 0.624 0.723 0.812- 38 1.09
162 0.093 0.879 0.008- 40 1.09
163 0.134 0.931 0.180- 41 1.09
164 0.822 0.970 0.241- 43 1.09
165 0.781 0.911 0.073- 44 1.09
166 0.110 0.136 0.565- 49 1.09
167 0.811 0.907 0.572- 52 1.09
168 0.728 0.083 0.886- 56 1.09
169 0.680 0.140 0.053- 57 1.09
170 0.986 0.199 0.122- 59 1.09
171 0.036 0.138 0.957- 60 1.09
172 0.666 0.302 0.088- 62 1.09
173 0.524 0.389 0.165- 63 1.09
174 0.631 0.307 0.455- 65 1.09
175 0.772 0.215 0.377- 66 1.09
176 0.539 0.676 0.536- 71 1.09
177 0.234 0.457 0.532- 74 1.09
178 0.083 0.753 0.689- 78 1.08
179 0.997 0.901 0.738- 79 1.08
180 0.267 0.024 0.857- 81 1.09
181 0.353 0.867 0.819- 82 1.09
182 0.982 0.250 0.833- 84 1.10
183 0.854 0.254 0.699- 85 1.09
184 0.088 0.372 0.514- 87 1.09
185 0.216 0.327 0.637- 88 1.09
186 0.878 0.541 0.276- 93 1.09
187 0.723 0.625 0.610- 96 1.09
188 0.579 0.790 0.182- 100 1.09
189 0.473 0.931 0.128- 101 1.09
190 0.583 0.106 0.372- 103 1.09
191 0.690 0.965 0.425- 104 1.09
192 0.297 0.201 0.226- 106 1.09
193 0.210 0.256 0.071- 107 1.09
194 0.437 0.114 0.895- 109 1.09
195 0.525 0.064 0.046- 110 1.09
196 0.837 0.492 0.768- 111 1.02
197 0.279 0.214 0.906- 108 1.09
LATTYP: Found a base centered orthorhombic cell.
ALAT = 19.0028758280
B/A-ratio = 1.0050125316
C/A-ratio = 0.7088789787
Lattice vectors:
A1 = ( 13.4707392100, -0.0336768500, 0.0000000000)
A2 = ( -0.0336768500, 13.4707392100, 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):
12.58590659 5.96021712 11.86718902
0.28012982 6.68850218 12.46502648
0.36458422 7.96271860 11.88703788
12.75448519 8.04808006 10.85657604
1.28533040 8.90309250 12.32485967
2.09806478 8.48440185 13.37293733
2.02745526 7.20047808 0.46093556
1.12198328 6.25101924 0.01318206
2.87974256 7.16522477 1.67678158
2.99162940 9.31067721 0.74383523
3.63714520 9.05710937 3.11001058
4.56788956 10.07949671 3.25145684
4.65048443 10.79114201 4.44917919
3.79705543 10.45845437 5.49790480
2.87125791 9.42054616 5.36421660
2.79133931 8.72062294 4.17481405
4.43475309 12.25885645 7.01650245
5.82259559 12.35746801 7.04730936
6.43530213 0.01517309 7.61993970
5.62277245 1.02476038 8.14626614
4.23020246 0.93308415 8.07082905
3.62477422 13.28320591 7.50210590
7.17637968 2.04418720 9.84169957
7.29056775 3.41312039 10.41421946
6.32752875 4.22903203 9.80580396
5.64418807 3.43456580 8.76532904
6.11864639 5.55968322 10.15986334
6.99157143 6.04018680 11.12542519
7.97450758 5.23174569 11.70885071
8.14893912 3.88736189 11.39772203
8.82565218 6.08323209 12.56283887
7.18040763 7.43225310 11.61068324
9.23999992 8.54013774 12.55476585
10.24495460 8.47793944 0.05636966
11.23311661 9.44798163 0.08510746
11.19916071 10.50290124 12.64710386
10.16209709 10.61047180 11.72044134
9.18389943 9.62783577 11.66817339
12.55089152 11.94145276 0.42459272
0.41932436 12.10425439 0.79951316
0.73685727 12.50085660 2.10376050
13.17624024 12.76829722 2.99612288
11.84204203 12.74626289 2.56659085
11.52409765 12.31908642 1.29434110
12.52664691 12.28678538 5.29059915
12.57807957 13.00091027 6.57084891
0.19191020 0.48204542 6.50555179
0.67349865 0.53398426 5.08031754
0.60934063 1.17189530 7.63951996
13.31343425 0.93358669 8.78926385
12.15221587 0.17183164 8.76505343
11.75482042 12.86105830 7.67608831
11.45797495 0.27851779 10.06024575
0.04354926 1.49309707 10.20317595
11.92073569 1.44439418 12.21789069
10.57127570 1.46058960 12.61600747
10.20587847 1.90536051 0.41533872
11.17668820 2.36736503 1.30266251
12.52150852 2.33202809 0.92721186
12.89498881 1.86198812 13.14163221
9.77976286 3.36045894 3.06364092
8.83040979 4.00717066 2.26116447
7.76157532 4.69108826 2.85309246
7.63207508 4.73337067 4.23975675
8.57784047 4.07023763 5.03888168
9.64052992 3.38254368 4.45946545
5.39628475 5.36459664 5.40599206
5.11874165 6.50617496 6.35426475
6.22637967 7.35689902 6.34454345
7.17020329 6.86612786 5.31521221
6.37120273 8.43604158 7.21232322
5.30154996 8.64642123 8.07213801
4.14945267 7.86430619 8.03306249
4.02589478 6.76162236 7.18530401
3.14589695 8.49161113 8.94244866
5.10142471 9.74619434 9.04770968
3.03589716 10.78233811 10.01709883
1.67166375 10.93982281 9.74562747
0.99939294 12.11063417 10.09716594
1.70024495 13.18883900 10.63735754
3.03070842 12.98893005 11.02450928
3.69138033 11.79041835 10.74122071
1.48267867 3.64260887 10.05645777
0.08459007 3.06769464 10.20732210
12.55844875 3.56279084 9.21884236
12.95540732 4.27542256 8.14055791
0.89316520 4.53011755 7.86402896
1.84939584 4.18401849 8.75776334
11.06296204 5.84403785 7.92908051
10.85315254 6.97013421 7.01359021
11.49948312 6.68280821 5.80154577
12.29051996 5.43689039 5.98958099
11.37346274 7.50881972 4.68680802
10.61218472 8.65737256 4.90187416
10.08846923 8.99095980 6.15366133
10.16799127 8.15479033 7.25524059
9.30944584 10.24105649 6.02884550
10.07679037 9.64199571 3.92302882
8.58729029 11.67425139 4.14608433
7.79311999 11.56374890 3.00083185
6.99528408 12.63611729 2.59011979
7.02901765 0.35171064 3.33833408
7.86840617 0.47571636 4.45039587
8.63165271 12.88465005 4.84966858
5.57829122 1.71571992 1.94374186
4.38768551 2.44614157 2.04886347
3.74537668 2.85898570 0.88328593
4.27225354 2.53937808 13.09826896
5.45870113 1.80447974 13.01780379
6.13138982 1.39927862 0.70034548
12.04426431 6.85463214 10.95117983
3.37679198 8.48237550 1.83582642
6.18104117 2.13359037 8.83306544
8.38380809 7.42151716 12.36163681
13.35634485 12.98202229 4.39476926
12.28009655 1.02264719 10.90322871
6.70591490 5.61488192 4.89651887
3.74382626 9.65749419 9.48125734
12.03426494 5.00671402 7.33593948
9.28425671 10.55441740 4.66618391
3.75612576 11.08614440 6.71818148
12.16343778 4.83955555 12.11307257
12.50841722 8.95548598 10.07298866
3.08353250 6.23264956 2.44023343
3.29679858 10.48306622 0.60504283
12.22653824 11.44475557 12.64034815
7.76239291 1.02801665 10.18172676
4.78713329 3.81313714 7.97629895
9.74556851 5.71945481 13.28003126
6.46395990 8.40328439 11.40159635
10.92895617 2.74231150 2.61571083
11.91936344 11.25506812 5.04961611
1.49970602 1.26895768 4.57719365
10.31675428 13.28782197 10.31122704
2.24440720 3.71420812 11.02690720
1.23094497 1.00894453 10.84063490
4.69952470 4.41722609 5.11842694
8.16338859 7.42231594 4.87355018
2.00764567 8.09446412 9.15334183
5.91279149 10.58299210 9.38857031
6.19745215 1.42532211 3.14706023
10.50943261 5.63918231 9.00764892
13.04423897 4.87310453 5.21323629
8.75193264 10.86031527 6.93374443
10.21795128 9.66030506 2.71521877
1.32495725 9.91082244 11.91771506
1.02894231 5.26468141 0.46651999
5.20298255 10.34913806 2.41143582
5.35567403 11.61134291 4.54437273
2.19375941 9.20463467 6.18982393
2.05329348 7.93111839 4.05897283
6.46803147 11.55005761 6.70104737
7.51900431 0.06933721 7.70619810
3.60434389 1.71694874 8.49652866
2.54779258 13.14276309 7.49494754
5.35407132 6.17974564 9.68913846
8.92961366 3.27731682 11.85770790
10.26974540 7.66810695 0.77761728
12.00901959 9.40116506 0.84809915
10.11542232 11.46010672 11.04183817
8.38014993 9.71974735 10.93819700
1.21707103 11.84354195 0.10271156
1.77889578 12.53169159 2.42270059
11.04375474 13.03985882 3.24959680
10.48469734 12.25151278 0.97741003
1.47117225 1.83222929 7.60854871
10.89357181 12.19517308 7.70729597
9.80562168 1.09064914 11.93892474
9.15857225 1.86887009 0.71200131
13.27934678 2.64893055 1.64338533
0.48182993 1.85584255 12.88591421
8.96124485 4.04517028 1.18318190
7.04310648 5.22808312 2.22872383
8.48819310 4.11836555 6.12658918
10.39059637 2.87603070 5.07191800
7.24345451 9.08481554 7.22053188
3.13271335 6.14572494 7.16738106
1.09887000 10.14023536 9.28799386
13.40086842 12.10197547 9.93700357
3.59080587 0.31902293 11.54011610
4.73148791 11.66959692 11.03310819
13.22083484 3.33366872 11.21656875
11.50185721 3.39816733 9.42174766
1.16639259 5.00754386 6.92319104
2.90156008 4.39753067 8.57956041
11.80967272 7.25885669 3.71887586
9.71605405 8.40118335 8.21665883
7.77516869 10.62528866 2.44746466
6.33998923 12.52307917 1.72803882
7.85111482 1.41155414 5.00455783
9.26227857 12.97787861 5.73100395
3.99801543 2.69373138 3.03765492
2.82348900 3.44192455 0.96009191
5.87810624 1.52648426 12.04994788
7.06928275 0.84620475 0.62324113
11.26025002 6.60459394 10.34205590
3.75348470 2.86732262 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 689752. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25709. kBytes
fftplans : 94700. kBytes
grid : 213561. kBytes
one-center: 605. kBytes
wavefun : 325177. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 43 NGY = 43 NGZ = 43
(NGX =140 NGY =140 NGZ =140)
gives a total of 79507 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 692.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2568
Maximum index for augmentation-charges 1783 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.132
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.3962728E+04 (-0.2898329E+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 = -6725.45128532
-Hartree energ DENC = -20331.97739933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.37810128
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.01963202
eigenvalues EBANDS = -2502.78105672
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3962.72763227 eV
energy without entropy = 3962.70800025 energy(sigma->0) = 3962.72108826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1132
total energy-change (2. order) :-0.5014548E+04 (-0.4833244E+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 = -6725.45128532
-Hartree energ DENC = -20331.97739933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.37810128
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.02388906
eigenvalues EBANDS = -7517.33370374
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1051.82075771 eV
energy without entropy = -1051.84464678 energy(sigma->0) = -1051.82872073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.4745404E+03 (-0.4694587E+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 = -6725.45128532
-Hartree energ DENC = -20331.97739933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.37810128
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06238787
eigenvalues EBANDS = -7991.91262709
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1526.36118225 eV
energy without entropy = -1526.42357012 energy(sigma->0) = -1526.38197821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1100
total energy-change (2. order) :-0.1230697E+02 (-0.1224921E+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 = -6725.45128532
-Hartree energ DENC = -20331.97739933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.37810128
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06385682
eigenvalues EBANDS = -8004.22107054
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1538.66815675 eV
energy without entropy = -1538.73201357 energy(sigma->0) = -1538.68944236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) :-0.3725770E+00 (-0.3720387E+00)
number of electron 692.0000048 magnetization
augmentation part 33.0592649 magnetization
Broyden mixing:
rms(total) = 0.62726E+01 rms(broyden)= 0.62656E+01
rms(prec ) = 0.72557E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128532
-Hartree energ DENC = -20331.97739933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.37810128
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06388447
eigenvalues EBANDS = -8004.59367519
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1539.04073375 eV
energy without entropy = -1539.10461822 energy(sigma->0) = -1539.06202857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.9072231E+02 (-0.1747710E+02)
number of electron 692.0000053 magnetization
augmentation part 29.8623476 magnetization
Broyden mixing:
rms(total) = 0.34154E+01 rms(broyden)= 0.34138E+01
rms(prec ) = 0.37892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3848
1.3848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128532
-Hartree energ DENC = -21281.16349426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2515.50564199
PAW double counting = 36245.69265910 -36380.10640818
entropy T*S EENTRO = 0.05595083
eigenvalues EBANDS = -7007.36401520
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.31841939 eV
energy without entropy = -1448.37437022 energy(sigma->0) = -1448.33706967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.1800277E+02 (-0.4857699E+01)
number of electron 692.0000049 magnetization
augmentation part 29.9762693 magnetization
Broyden mixing:
rms(total) = 0.15944E+01 rms(broyden)= 0.15940E+01
rms(prec ) = 0.17133E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5416
0.9739 2.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128532
-Hartree energ DENC = -21814.85893769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2545.88614154
PAW double counting = 50579.74047867 -50717.68306531
entropy T*S EENTRO = 0.05333539
eigenvalues EBANDS = -6482.51484622
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1430.31564729 eV
energy without entropy = -1430.36898268 energy(sigma->0) = -1430.33342575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.1795170E+01 (-0.1062071E+01)
number of electron 692.0000046 magnetization
augmentation part 29.6225077 magnetization
Broyden mixing:
rms(total) = 0.58181E+00 rms(broyden)= 0.58152E+00
rms(prec ) = 0.62795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5589
2.3690 0.9602 1.3473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128532
-Hartree energ DENC = -22092.41897833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2563.80484336
PAW double counting = 61528.89674060 -61669.10947667
entropy T*S EENTRO = 0.05132890
eigenvalues EBANDS = -6218.80618133
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.52047715 eV
energy without entropy = -1428.57180605 energy(sigma->0) = -1428.53758678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.5069013E-01 (-0.1296858E+00)
number of electron 692.0000047 magnetization
augmentation part 29.4131530 magnetization
Broyden mixing:
rms(total) = 0.19702E+00 rms(broyden)= 0.19673E+00
rms(prec ) = 0.23231E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4797
2.3645 0.9303 0.9303 1.6937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128532
-Hartree energ DENC = -22135.78492114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.21628418
PAW double counting = 65294.49867955 -65434.09969798
entropy T*S EENTRO = 0.05541758
eigenvalues EBANDS = -6179.41679553
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.46978702 eV
energy without entropy = -1428.52520460 energy(sigma->0) = -1428.48825954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) : 0.2303751E-02 (-0.3479590E-01)
number of electron 692.0000047 magnetization
augmentation part 29.5081668 magnetization
Broyden mixing:
rms(total) = 0.70043E-01 rms(broyden)= 0.69904E-01
rms(prec ) = 0.97786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3881
2.3113 1.7496 0.9291 0.9752 0.9752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128532
-Hartree energ DENC = -22131.54327928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.80438332
PAW double counting = 65830.85966513 -65969.83622903
entropy T*S EENTRO = 0.05148500
eigenvalues EBANDS = -6183.86475472
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.46748326 eV
energy without entropy = -1428.51896827 energy(sigma->0) = -1428.48464493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.6551567E-02 (-0.7960554E-02)
number of electron 692.0000047 magnetization
augmentation part 29.5301725 magnetization
Broyden mixing:
rms(total) = 0.40192E-01 rms(broyden)= 0.40110E-01
rms(prec ) = 0.63517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3198
2.2676 1.8317 1.2011 0.9096 0.9096 0.7993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128532
-Hartree energ DENC = -22135.24771495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.86466530
PAW double counting = 65829.54398389 -65968.44407252
entropy T*S EENTRO = 0.05306485
eigenvalues EBANDS = -6180.30520772
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47403483 eV
energy without entropy = -1428.52709968 energy(sigma->0) = -1428.49172311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.9039170E-03 (-0.1118366E-02)
number of electron 692.0000047 magnetization
augmentation part 29.5199287 magnetization
Broyden mixing:
rms(total) = 0.23300E-01 rms(broyden)= 0.23276E-01
rms(prec ) = 0.40553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3758
2.2830 2.2830 1.2480 1.2480 0.9588 0.9588 0.6515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128532
-Hartree energ DENC = -22141.15864827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.10612713
PAW double counting = 65810.37933992 -65949.26590044
entropy T*S EENTRO = 0.05129166
eigenvalues EBANDS = -6174.64839507
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47493875 eV
energy without entropy = -1428.52623041 energy(sigma->0) = -1428.49203597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 964
total energy-change (2. order) : 0.8853747E-03 (-0.6329239E-03)
number of electron 692.0000047 magnetization
augmentation part 29.5164933 magnetization
Broyden mixing:
rms(total) = 0.11214E-01 rms(broyden)= 0.11202E-01
rms(prec ) = 0.20873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4163
2.5273 2.5273 1.5271 0.9760 0.9760 1.0805 1.0805 0.6358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128532
-Hartree energ DENC = -22148.25449091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.36308043
PAW double counting = 65801.44783608 -65940.28448365
entropy T*S EENTRO = 0.05114927
eigenvalues EBANDS = -6167.85839092
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47405337 eV
energy without entropy = -1428.52520265 energy(sigma->0) = -1428.49110313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.1662948E-02 (-0.3321012E-03)
number of electron 692.0000047 magnetization
augmentation part 29.5155436 magnetization
Broyden mixing:
rms(total) = 0.68167E-02 rms(broyden)= 0.68076E-02
rms(prec ) = 0.10889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4491
2.9389 2.5438 1.6078 1.1828 1.1828 0.9871 0.9871 0.9755 0.6357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128532
-Hartree energ DENC = -22152.39123951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.50773876
PAW double counting = 65772.58460427 -65911.41576448
entropy T*S EENTRO = 0.05051093
eigenvalues EBANDS = -6163.86948672
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47239043 eV
energy without entropy = -1428.52290136 energy(sigma->0) = -1428.48922740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.5432967E-03 (-0.1459665E-03)
number of electron 692.0000047 magnetization
augmentation part 29.5157828 magnetization
Broyden mixing:
rms(total) = 0.41984E-02 rms(broyden)= 0.41908E-02
rms(prec ) = 0.64508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4659
3.4109 2.4329 1.7799 1.3597 1.0269 1.0269 1.0536 0.9653 0.9653 0.6379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128532
-Hartree energ DENC = -22153.42718104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.53366026
PAW double counting = 65750.18719328 -65889.02057185
entropy T*S EENTRO = 0.05004335
eigenvalues EBANDS = -6162.85623745
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47184713 eV
energy without entropy = -1428.52189048 energy(sigma->0) = -1428.48852825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.1830210E-03 (-0.2391948E-04)
number of electron 692.0000047 magnetization
augmentation part 29.5148416 magnetization
Broyden mixing:
rms(total) = 0.24784E-02 rms(broyden)= 0.24758E-02
rms(prec ) = 0.40938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4908
3.7484 2.3578 2.1163 1.4431 1.0822 1.0822 1.0124 1.0124 0.9529 0.9529
0.6388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128532
-Hartree energ DENC = -22153.99609250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.55073848
PAW double counting = 65747.59480675 -65886.42981861
entropy T*S EENTRO = 0.04981948
eigenvalues EBANDS = -6162.30236402
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47166411 eV
energy without entropy = -1428.52148359 energy(sigma->0) = -1428.48827060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.7849227E-04 (-0.4582180E-05)
number of electron 692.0000047 magnetization
augmentation part 29.5147318 magnetization
Broyden mixing:
rms(total) = 0.13044E-02 rms(broyden)= 0.13029E-02
rms(prec ) = 0.25422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5514
4.0922 2.4883 2.4883 1.5224 1.5224 0.9688 0.9688 0.6392 0.9441 0.9441
1.0194 1.0194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128532
-Hartree energ DENC = -22154.03622157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.54458658
PAW double counting = 65746.30850894 -65885.14435440
entropy T*S EENTRO = 0.04944927
eigenvalues EBANDS = -6162.25480076
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47158562 eV
energy without entropy = -1428.52103489 energy(sigma->0) = -1428.48806871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) : 0.3949460E-04 (-0.2725282E-05)
number of electron 692.0000047 magnetization
augmentation part 29.5147964 magnetization
Broyden mixing:
rms(total) = 0.76065E-03 rms(broyden)= 0.75912E-03
rms(prec ) = 0.16342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5958
4.5763 2.8202 2.4308 1.7669 1.4319 1.1294 1.1294 0.9676 0.9676 0.6394
0.9600 0.9600 0.9659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128532
-Hartree energ DENC = -22153.95055725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.53396163
PAW double counting = 65747.00155334 -65885.83704187
entropy T*S EENTRO = 0.04907788
eigenvalues EBANDS = -6162.32978616
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47154612 eV
energy without entropy = -1428.52062400 energy(sigma->0) = -1428.48790541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.1718263E-04 (-0.4505243E-05)
number of electron 692.0000047 magnetization
augmentation part 29.5151064 magnetization
Broyden mixing:
rms(total) = 0.62185E-03 rms(broyden)= 0.62025E-03
rms(prec ) = 0.11967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
4.6870 2.9358 2.4510 1.7940 1.4092 1.1806 1.1806 0.9577 0.9577 0.9488
0.9488 0.6393 0.8556 0.8556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128532
-Hartree energ DENC = -22153.82065912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.52523543
PAW double counting = 65747.73115583 -65886.56593523
entropy T*S EENTRO = 0.04871930
eigenvalues EBANDS = -6162.45129147
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47152894 eV
energy without entropy = -1428.52024824 energy(sigma->0) = -1428.48776871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) : 0.6555500E-05 (-0.2521083E-05)
number of electron 692.0000047 magnetization
augmentation part 29.5151064 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29908216
Ewald energy TEWEN = -6725.45128532
-Hartree energ DENC = -22153.82845893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.52615246
PAW double counting = 65749.36015646 -65888.19530495
entropy T*S EENTRO = 0.04851668
eigenvalues EBANDS = -6162.44383043
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.47152238 eV
energy without entropy = -1428.52003906 energy(sigma->0) = -1428.48769461
--------------------------------------------------------------------------------------------------------
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 -57.1310 2 -55.2118 3 -55.2302 4 -57.1478 5 -55.0734
6 -55.2782 7 -55.2932 8 -55.1782 9 -57.2146 10 -57.2399
11 -55.3218 12 -54.4034 13 -54.2848 14 -55.8351 15 -54.3411
16 -54.4556 17 -55.6561 18 -54.2344 19 -54.3340 20 -55.3767
21 -54.3877 22 -54.2236 23 -57.4047 24 -55.5202 25 -55.5178
26 -57.4513 27 -55.4212 28 -55.5278 29 -55.4933 30 -55.3404
31 -57.3909 32 -57.4366 33 -55.3057 34 -54.1071 35 -54.0617
36 -55.4257 37 -53.8659 38 -54.1288 39 -55.5738 40 -54.1378
41 -54.3046 42 -55.2541 43 -54.2654 44 -54.1252 45 -57.2923
46 -55.3119 47 -55.3914 48 -57.2805 49 -55.2579 50 -55.4646
51 -55.2332 52 -55.1800 53 -56.9249 54 -57.4818 55 -55.3550
56 -54.1888 57 -54.2746 58 -55.6787 59 -54.1592 60 -54.2565
61 -55.9718 62 -54.3806 63 -54.5587 64 -55.4054 65 -54.6655
66 -54.5093 67 -57.1997 68 -55.3733 69 -55.3742 70 -57.2663
71 -55.2140 72 -55.3196 73 -55.3648 74 -55.2946 75 -57.3092
76 -57.1626 77 -55.3092 78 -54.1654 79 -54.2189 80 -55.7439
81 -54.1308 82 -54.1862 83 -56.4290 84 -55.0155 85 -55.0149
86 -56.0312 87 -55.1696 88 -54.6067 89 -57.8612 90 -55.5913
91 -55.5991 92 -57.7062 93 -55.4058 94 -55.4367 95 -55.4147
96 -55.3947 97 -57.3388 98 -57.2884 99 -55.4459 100 -54.5383
101 -54.4274 102 -55.8501 103 -54.3079 104 -54.5154 105 -55.4530
106 -53.7811 107 -53.8443 108 -53.6466 109 -53.9750 110 -54.0400
111 -70.2559 112 -70.5920 113 -70.8905 114 -70.8619 115 -70.6771
116 -70.5490 117 -70.5803 118 -70.6807 119 -71.1709 120 -70.7841
121 -77.2380 122 -75.8355 123 -75.7870 124 -75.9136 125 -75.9872
126 -76.8682 127 -76.0746 128 -76.1756 129 -76.1375 130 -76.1372
131 -77.2757 132 -76.0786 133 -75.9192 134 -75.5118 135 -75.7370
136 -77.1660 137 -75.8328 138 -76.0030 139 -75.9960 140 -75.8734
141 -77.1035 142 -76.6848 143 -76.4202 144 -76.0458 145 -75.9771
146 -37.9398 147 -38.0923 148 -37.6023 149 -37.6192 150 -37.7339
151 -37.7565 152 -37.4465 153 -37.4837 154 -37.7143 155 -37.6322
156 -38.3779 157 -38.1854 158 -37.2719 159 -37.4041 160 -36.9453
161 -37.2671 162 -37.3243 163 -37.4150 164 -37.5629 165 -37.4355
166 -38.2852 167 -38.1132 168 -37.2403 169 -37.7047 170 -37.4001
171 -37.4206 172 -37.6066 173 -37.6985 174 -38.0186 175 -37.8457
176 -38.1716 177 -38.2629 178 -37.2670 179 -37.6681 180 -37.3704
181 -37.1926 182 -37.8532 183 -38.1012 184 -38.1702 185 -37.7356
186 -38.3154 187 -38.3505 188 -37.6917 189 -37.7354 190 -37.5874
191 -37.8057 192 -36.8656 193 -37.0147 194 -37.3211 195 -37.5508
196 -39.8484 197 -36.8009
E-fermi : -0.3772 XC(G=0): -7.3705 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9627 2.00000
2 -22.6508 2.00000
3 -22.6303 2.00000
4 -22.5841 2.00000
5 -22.5777 2.00000
6 -22.5404 2.00000
7 -22.5252 2.00000
8 -22.5061 2.00000
9 -22.4451 2.00000
10 -22.4307 2.00000
11 -22.4071 2.00000
12 -22.3810 2.00000
13 -22.3584 2.00000
14 -22.3126 2.00000
15 -22.2163 2.00000
16 -22.0568 2.00000
17 -22.0473 2.00000
18 -21.9557 2.00000
19 -21.9403 2.00000
20 -21.8927 2.00000
21 -21.8750 2.00000
22 -21.8702 2.00000
23 -21.8011 2.00000
24 -21.7254 2.00000
25 -21.4775 2.00000
26 -20.2401 2.00000
27 -19.9281 2.00000
28 -19.8754 2.00000
29 -19.8451 2.00000
30 -19.7680 2.00000
31 -19.7307 2.00000
32 -19.7144 2.00000
33 -19.6806 2.00000
34 -19.6361 2.00000
35 -19.3755 2.00000
36 -18.1298 2.00000
37 -18.0802 2.00000
38 -17.9698 2.00000
39 -17.9184 2.00000
40 -17.7409 2.00000
41 -17.2606 2.00000
42 -17.1079 2.00000
43 -17.0929 2.00000
44 -16.9523 2.00000
45 -16.8918 2.00000
46 -16.8327 2.00000
47 -16.7496 2.00000
48 -16.6717 2.00000
49 -16.5773 2.00000
50 -16.3649 2.00000
51 -15.9944 2.00000
52 -15.9355 2.00000
53 -15.8454 2.00000
54 -15.7393 2.00000
55 -15.6069 2.00000
56 -15.3410 2.00000
57 -15.2454 2.00000
58 -15.2412 2.00000
59 -15.0376 2.00000
60 -14.9931 2.00000
61 -14.9681 2.00000
62 -14.7600 2.00000
63 -14.7282 2.00000
64 -14.7006 2.00000
65 -14.4088 2.00000
66 -14.3047 2.00000
67 -14.2618 2.00000
68 -14.1983 2.00000
69 -14.1743 2.00000
70 -14.1561 2.00000
71 -14.0674 2.00000
72 -14.0119 2.00000
73 -13.9730 2.00000
74 -13.9395 2.00000
75 -13.9212 2.00000
76 -13.8636 2.00000
77 -13.6909 2.00000
78 -13.6208 2.00000
79 -13.4659 2.00000
80 -13.3646 2.00000
81 -13.0199 2.00000
82 -12.9019 2.00000
83 -12.8535 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 -3805.57666 77.78335 -2997.92393 -178.91314 2268.03766 1110.33429
Hartree 5998.77998 9647.68225 6507.29597 -307.82545 1156.52426 202.05136
E(xc) -2772.70799 -2774.60326 -2772.40355 0.92469 5.80362 4.86684
Local -10827.37169-18451.75351-12202.96210 515.93718 -3352.53856 -1233.20935
n-local -1260.48103 -1259.08034 -1257.96429 -9.06991 -0.20762 -5.25913
augment 137.07706 139.32953 140.82665 -0.35261 2.29397 0.27412
Kinetic 11611.30666 11705.25971 11664.19880 -10.08997 -79.83197 -73.90504
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.6745916 -15.0831858 -18.6333674 10.6107875 0.0813601 5.1530989
in kB -12.2402454 -9.8862614 -12.2132250 6.9548318 0.0533274 3.3775943
external PRESSURE = -11.4465773 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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0.406E+02 -.273E+02 0.347E+02 -.450E+02 0.279E+02 -.386E+02 0.438E+01 -.606E+00 0.391E+01 -.863E-03 0.999E-04 -.795E-03
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0.452E+02 -.286E+02 -.233E+02 -.495E+02 0.302E+02 0.268E+02 0.430E+01 -.156E+01 -.356E+01 -.188E-05 -.260E-03 0.410E-03
0.752E+02 -.220E+01 0.959E+01 -.808E+02 0.182E+01 -.113E+02 0.560E+01 0.369E+00 0.167E+01 -.171E-03 -.191E-03 0.624E-04
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0.483E+02 0.328E+02 -.625E+01 -.531E+02 -.364E+02 0.648E+01 0.471E+01 0.364E+01 -.228E+00 0.471E-05 -.234E-03 0.197E-03
0.657E+02 0.177E+02 0.127E+02 -.699E+02 -.199E+02 -.165E+02 0.418E+01 0.216E+01 0.378E+01 -.239E-03 0.217E-03 -.702E-03
0.653E+02 0.123E+02 -.860E+01 -.709E+02 -.125E+02 0.102E+02 0.557E+01 0.220E+00 -.157E+01 -.648E-04 0.218E-03 -.296E-03
-.622E+02 -.321E+02 -.495E+02 0.663E+02 0.338E+02 0.534E+02 -.404E+01 -.167E+01 -.385E+01 0.446E-03 0.705E-03 -.144E-03
-.709E+02 -.829E+01 -.315E+02 0.767E+02 0.805E+01 0.302E+02 -.576E+01 0.246E+00 0.135E+01 0.527E-03 0.118E-03 -.887E-03
0.113E+02 -.708E+01 0.421E+02 -.105E+02 0.739E+01 -.480E+02 -.761E+00 -.306E+00 0.589E+01 -.184E-04 0.474E-03 -.264E-03
0.482E+02 -.338E+02 0.470E+02 -.520E+02 0.366E+02 -.502E+02 0.382E+01 -.282E+01 0.329E+01 -.789E-03 0.948E-03 0.303E-03
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-.372E+02 0.288E+02 -.382E+02 0.412E+02 -.314E+02 0.413E+02 -.396E+01 0.266E+01 -.317E+01 0.138E-04 0.104E-03 0.441E-03
-.403E+02 -.252E+02 -.975E+01 0.451E+02 0.289E+02 0.985E+01 -.476E+01 -.362E+01 -.916E-01 -.161E-02 0.393E-03 -.295E-03
0.555E+02 0.320E+02 0.184E+02 -.605E+02 -.355E+02 -.185E+02 0.489E+01 0.340E+01 0.105E+00 0.226E-03 0.104E-02 -.375E-03
0.412E+02 0.310E+02 0.388E+02 -.445E+02 -.355E+02 -.413E+02 0.324E+01 0.447E+01 0.246E+01 0.139E-02 0.880E-04 -.220E-03
0.477E+02 0.295E+02 0.114E+02 -.536E+02 -.295E+02 -.122E+02 0.589E+01 0.192E-01 0.829E+00 0.165E-02 -.463E-03 -.304E-03
-.454E+02 -.331E+02 -.476E+02 0.483E+02 0.374E+02 0.505E+02 -.282E+01 -.429E+01 -.281E+01 -.387E-03 -.116E-02 -.146E-02
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0.665E+01 -.261E+02 -.575E+02 -.836E+01 0.277E+02 0.626E+02 0.172E+01 -.166E+01 -.516E+01 0.390E-03 0.514E-03 -.313E-03
0.733E+02 0.116E+02 0.160E-01 -.791E+02 -.124E+02 0.113E+01 0.574E+01 0.794E+00 -.112E+01 0.300E-03 0.198E-03 0.171E-03
-.337E+02 -.269E+02 0.653E+02 0.353E+02 0.294E+02 -.705E+02 -.153E+01 -.249E+01 0.516E+01 0.820E-03 0.724E-03 -.198E-04
-.414E+02 -.185E+02 0.139E+02 0.473E+02 0.196E+02 -.149E+02 -.578E+01 -.110E+01 0.982E+00 0.364E-03 0.275E-03 -.295E-03
-.408E+02 0.216E+02 0.633E+02 0.431E+02 -.229E+02 -.685E+02 -.234E+01 0.136E+01 0.524E+01 0.875E-03 0.105E-03 -.888E-04
0.242E+02 -.179E+02 -.569E+02 -.266E+02 0.193E+02 0.621E+02 0.241E+01 -.139E+01 -.521E+01 -.355E-03 0.159E-03 0.495E-04
0.227E+02 0.497E+02 0.549E+02 -.227E+02 -.547E+02 -.579E+02 0.314E-01 0.504E+01 0.300E+01 -.145E-02 -.730E-03 0.599E-03
0.379E+02 0.214E+02 0.614E+02 -.414E+02 -.220E+02 -.660E+02 0.353E+01 0.615E+00 0.464E+01 -.111E-02 -.128E-02 0.469E-03
0.267E-01 -.461E+02 -.372E+02 -.140E+00 0.512E+02 0.401E+02 0.129E+00 -.507E+01 -.295E+01 -.922E-03 -.408E-03 0.964E-03
-.276E+02 -.339E+02 -.467E+02 0.309E+02 0.344E+02 0.515E+02 -.334E+01 -.485E+00 -.478E+01 -.799E-03 -.334E-03 0.711E-03
0.379E+02 -.160E+02 -.445E+02 -.399E+02 0.173E+02 0.498E+02 0.210E+01 -.136E+01 -.533E+01 -.216E-03 0.483E-03 0.960E-03
0.438E+02 -.293E+02 -.179E+02 -.485E+02 0.324E+02 0.183E+02 0.481E+01 -.307E+01 -.424E+00 -.371E-03 0.108E-02 0.567E-04
-.144E+02 0.260E+02 0.247E+02 0.166E+02 -.275E+02 -.297E+02 -.222E+01 0.151E+01 0.506E+01 -.294E-03 -.505E-03 -.131E-02
-.396E+02 0.358E+02 0.208E+02 0.444E+02 -.387E+02 -.212E+02 -.491E+01 0.291E+01 0.465E+00 -.242E-03 -.376E-03 -.298E-03
0.563E+02 0.244E+01 0.317E+02 -.620E+02 -.430E+01 -.360E+02 0.561E+01 0.183E+01 0.433E+01 0.111E-02 0.226E-03 0.439E-03
0.937E+01 -.184E+02 0.176E+02 -.123E+02 0.202E+02 -.224E+02 0.290E+01 -.184E+01 0.484E+01 -.434E-03 0.161E-04 -.105E-02
-----------------------------------------------------------------------------------------------
0.826E+01 0.413E+01 0.603E+02 0.631E-12 -.107E-12 0.473E-12 -.832E+01 -.418E+01 -.603E+02 0.125E-01 -.148E-01 -.129E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58591 5.96022 11.86719 0.003586 0.059130 -0.032289
0.28013 6.68850 12.46503 0.009944 -0.014756 0.011462
0.36458 7.96272 11.88704 -0.020043 -0.024118 -0.007708
12.75449 8.04808 10.85658 0.021708 0.045357 -0.006713
1.28533 8.90309 12.32486 0.091825 0.064183 0.059327
2.09806 8.48440 13.37294 0.000800 0.003282 -0.022857
2.02746 7.20048 0.46094 0.035433 0.031739 0.004383
1.12198 6.25102 0.01318 -0.097555 -0.046535 -0.076779
2.87974 7.16522 1.67678 0.010043 -0.026498 0.018049
2.99163 9.31068 0.74384 0.004642 -0.053053 0.028027
3.63715 9.05711 3.11001 -0.048628 -0.054883 -0.014157
4.56789 10.07950 3.25146 0.067580 0.084076 0.024591
4.65048 10.79114 4.44918 0.003392 0.002692 -0.008131
3.79706 10.45845 5.49790 0.046925 0.064601 0.013572
2.87126 9.42055 5.36422 -0.062824 -0.072140 -0.011723
2.79134 8.72062 4.17481 -0.003870 0.004693 0.015128
4.43475 12.25886 7.01650 -0.064682 0.081264 0.033956
5.82260 12.35747 7.04731 0.001496 -0.059680 -0.032393
6.43530 0.01517 7.61994 -0.015312 0.137892 0.071051
5.62277 1.02476 8.14627 0.063190 -0.071175 -0.045538
4.23020 0.93308 8.07083 0.012516 0.068483 0.035529
3.62477 13.28321 7.50211 0.039419 -0.137211 -0.073419
7.17638 2.04419 9.84170 0.029187 -0.068601 0.013491
7.29057 3.41312 10.41422 -0.075246 0.041589 -0.049910
6.32753 4.22903 9.80580 0.054515 -0.027234 0.038135
5.64419 3.43457 8.76533 -0.020831 -0.018243 -0.033659
6.11865 5.55968 10.15986 -0.049784 -0.049031 -0.062479
6.99157 6.04019 11.12543 0.060701 -0.052429 0.040818
7.97451 5.23175 11.70885 -0.057745 0.026627 -0.028002
8.14894 3.88736 11.39772 0.043963 0.035411 0.055749
8.82565 6.08323 12.56284 0.024651 0.007299 0.039245
7.18041 7.43225 11.61068 -0.055361 0.078430 0.003184
9.24000 8.54014 12.55477 0.015651 0.018001 0.021501
10.24495 8.47794 0.05637 -0.075631 -0.056867 -0.010914
11.23312 9.44798 0.08511 0.066858 0.079761 -0.004764
11.19916 10.50290 12.64710 -0.021505 -0.022149 -0.015052
10.16210 10.61047 11.72044 0.088539 0.060747 0.015477
9.18390 9.62784 11.66817 -0.070710 -0.071070 -0.006992
12.55089 11.94145 0.42459 -0.029876 0.027185 0.027006
0.41932 12.10425 0.79951 0.025652 -0.001533 -0.007606
0.73686 12.50086 2.10376 -0.015956 0.010129 0.043764
13.17624 12.76830 2.99612 0.024048 -0.007501 -0.016488
11.84204 12.74626 2.56659 -0.000855 0.009944 0.026570
11.52410 12.31909 1.29434 0.032704 -0.014800 -0.041129
12.52665 12.28679 5.29060 0.014509 0.074829 0.030104
12.57808 13.00091 6.57085 -0.067434 -0.049166 0.008588
0.19191 0.48205 6.50555 0.064297 0.056866 -0.018163
0.67350 0.53398 5.08032 -0.045185 -0.033300 0.067831
0.60934 1.17190 7.63952 0.012933 -0.002586 0.009987
13.31343 0.93359 8.78926 0.079084 0.052683 0.018356
12.15222 0.17183 8.76505 -0.067889 -0.048620 0.009145
11.75482 12.86106 7.67609 0.000644 -0.006631 -0.019448
11.45797 0.27852 10.06025 0.052380 0.010009 -0.038884
0.04355 1.49310 10.20318 0.026464 0.006262 0.016290
11.92074 1.44439 12.21789 -0.032750 -0.011297 -0.016477
10.57128 1.46059 12.61601 0.005326 0.008485 0.019278
10.20588 1.90536 0.41534 -0.023098 -0.020451 -0.050947
11.17669 2.36737 1.30266 0.042724 0.015338 0.015256
12.52151 2.33203 0.92721 -0.004882 -0.003299 -0.014073
12.89499 1.86199 13.14163 0.014455 0.015860 0.041275
9.77976 3.36046 3.06364 -0.002703 0.011074 -0.063864
8.83041 4.00717 2.26116 -0.018359 0.011269 0.071403
7.76158 4.69109 2.85309 0.044384 -0.020897 -0.039422
7.63208 4.73337 4.23976 0.027240 -0.005276 0.051259
8.57784 4.07024 5.03888 0.010204 0.002902 -0.057460
9.64053 3.38254 4.45947 -0.066267 0.046215 0.043379
5.39628 5.36460 5.40599 0.036811 0.073766 0.052202
5.11874 6.50617 6.35426 -0.086036 -0.061030 0.006397
6.22638 7.35690 6.34454 0.070985 0.045210 -0.010071
7.17020 6.86613 5.31521 -0.066128 -0.014658 0.050287
6.37120 8.43604 7.21232 -0.045253 0.011105 0.032152
5.30155 8.64642 8.07214 0.074897 0.054040 0.003626
4.14945 7.86431 8.03306 -0.085616 -0.043205 -0.008145
4.02589 6.76162 7.18530 0.044302 -0.014545 -0.041067
3.14590 8.49161 8.94245 0.044300 -0.000449 -0.030023
5.10142 9.74619 9.04771 -0.055998 -0.067741 -0.051260
3.03590 10.78234 10.01710 -0.038757 -0.053471 -0.065212
1.67166 10.93982 9.74563 -0.012371 0.072561 0.017185
0.99939 12.11063 10.09717 0.011101 -0.156681 -0.064007
1.70024 13.18884 10.63736 0.050924 0.081204 0.021699
3.03071 12.98893 11.02451 0.003169 -0.058620 -0.025786
3.69138 11.79042 10.74122 -0.003541 0.119150 0.046888
1.48268 3.64261 10.05646 -0.000311 0.035404 -0.021367
0.08459 3.06769 10.20732 -0.039838 0.010315 0.005351
12.55845 3.56279 9.21884 0.004547 -0.062433 0.056773
12.95541 4.27542 8.14056 -0.038353 0.046573 -0.037632
0.89317 4.53012 7.86403 0.070491 -0.002317 0.021637
1.84940 4.18402 8.75776 -0.041475 0.018360 -0.054419
11.06296 5.84404 7.92908 0.030261 -0.007617 -0.010355
10.85315 6.97013 7.01359 0.008628 0.024343 0.004899
11.49948 6.68281 5.80155 0.004527 0.008642 -0.005368
12.29052 5.43689 5.98958 0.034159 -0.011810 -0.041892
11.37346 7.50882 4.68681 -0.056735 0.088335 0.021211
10.61218 8.65737 4.90187 0.019224 -0.035830 -0.010896
10.08847 8.99096 6.15366 -0.002241 0.017869 -0.011580
10.16799 8.15479 7.25524 0.037678 -0.074842 -0.022045
9.30945 10.24106 6.02885 -0.019438 0.004051 0.046429
10.07679 9.64200 3.92303 -0.009155 0.006179 0.001316
8.58729 11.67425 4.14608 0.017491 -0.022380 0.009234
7.79312 11.56375 3.00083 -0.062415 0.063116 -0.036749
6.99528 12.63612 2.59012 0.055558 -0.066499 0.035840
7.02902 0.35171 3.33833 -0.036237 0.037262 -0.023536
7.86841 0.47572 4.45040 0.054196 -0.071208 0.036485
8.63165 12.88465 4.84967 -0.057493 0.081614 -0.023194
5.57829 1.71572 1.94374 -0.053725 0.021782 0.010370
4.38769 2.44614 2.04886 0.070728 -0.043614 -0.016617
3.74538 2.85899 0.88329 0.007207 -0.001805 0.011635
4.27225 2.53938 13.09827 0.079823 -0.050489 0.006954
5.45870 1.80448 13.01780 -0.071336 0.041960 0.015024
6.13139 1.39928 0.70035 -0.010571 0.003361 -0.022488
12.04426 6.85463 10.95118 -0.015796 -0.071757 0.039480
3.37679 8.48238 1.83583 0.005327 0.021710 0.004907
6.18104 2.13359 8.83307 0.020291 0.033345 -0.000812
8.38381 7.42152 12.36164 -0.021499 -0.031181 0.022312
13.35634 12.98202 4.39477 -0.005151 -0.012311 -0.020819
12.28010 1.02265 10.90323 0.030231 0.001840 0.010188
6.70591 5.61488 4.89652 0.031008 -0.057755 0.004630
3.74383 9.65749 9.48126 -0.024554 0.031783 0.001719
12.03426 5.00671 7.33594 -0.013956 0.039283 0.011352
9.28426 10.55442 4.66618 0.005179 -0.007274 -0.007316
3.75613 11.08614 6.71818 -0.046439 -0.050674 -0.019451
12.16344 4.83956 12.11307 -0.074132 -0.128078 0.006017
12.50842 8.95549 10.07299 0.026961 -0.028158 0.037680
3.08353 6.23265 2.44023 -0.024163 0.035803 -0.036069
3.29680 10.48307 0.60504 0.038103 0.114930 0.005920
12.22654 11.44476 12.64035 0.059845 0.072510 -0.005950
7.76239 1.02802 10.18173 -0.102226 0.158949 -0.052578
4.78713 3.81314 7.97630 0.081524 -0.061753 0.058920
9.74557 5.71945 13.28003 -0.071894 0.067137 -0.057549
6.46396 8.40328 11.40160 0.132661 -0.161935 0.033145
10.92896 2.74231 2.61571 -0.075244 0.045868 0.019352
11.91936 11.25507 5.04962 -0.105220 -0.179660 -0.032059
1.49971 1.26896 4.57719 0.154926 0.138696 -0.065994
10.31675 13.28782 10.31123 -0.170101 -0.071630 0.020794
2.24441 3.71421 11.02691 0.044152 0.001809 0.017699
1.23094 1.00894 10.84063 0.038711 -0.025339 -0.002527
4.69952 4.41723 5.11843 -0.151275 -0.172344 -0.048667
8.16339 7.42232 4.87355 0.145018 0.115868 -0.048471
2.00765 8.09446 9.15334 -0.134096 -0.071923 0.011271
5.91279 10.58299 9.38857 0.142822 0.153946 0.063578
6.19745 1.42532 3.14706 0.054193 -0.073380 0.021057
10.50943 5.63918 9.00765 -0.002361 -0.028721 0.013879
13.04424 4.87310 5.21324 -0.093883 0.075844 0.070393
8.75193 10.86032 6.93374 0.058041 -0.068750 -0.065349
10.21795 9.66031 2.71522 -0.004404 0.005808 0.013471
1.32496 9.91082 11.91772 0.017830 0.009485 0.013558
1.02894 5.26468 0.46652 -0.018333 -0.028545 -0.000033
5.20298 10.34914 2.41144 0.023170 0.018404 -0.010967
5.35567 11.61134 4.54437 0.064966 0.064062 0.004673
2.19376 9.20463 6.18982 -0.024383 -0.017318 0.012432
2.05329 7.93112 4.05897 -0.072494 -0.068734 -0.006991
6.46803 11.55006 6.70105 -0.057252 0.057480 0.025330
7.51900 0.06934 7.70620 0.006741 0.029820 0.023129
3.60434 1.71695 8.49653 0.053699 -0.052451 -0.023796
2.54779 13.14276 7.49495 -0.027074 -0.026514 -0.011652
5.35407 6.17975 9.68914 0.058207 -0.050371 0.026472
8.92961 3.27732 11.85771 -0.052799 0.054121 -0.021485
10.26975 7.66811 0.77762 -0.020680 0.001488 -0.014939
12.00902 9.40117 0.84810 0.002410 0.020921 -0.017658
10.11542 11.46011 11.04184 0.025703 -0.000078 0.010198
8.38015 9.71975 10.93820 0.004433 -0.024419 0.008063
1.21707 11.84354 0.10271 -0.019936 0.006621 0.021467
1.77890 12.53169 2.42270 0.007577 0.002999 0.010675
11.04375 13.03986 3.24960 0.031867 -0.009205 -0.025818
10.48470 12.25151 0.97741 -0.003218 -0.002572 -0.014172
1.47117 1.83223 7.60855 0.081548 0.058556 -0.001678
10.89357 12.19517 7.70730 -0.066333 -0.051443 0.000791
9.80562 1.09065 11.93892 -0.042156 -0.018761 -0.028208
9.15857 1.86887 0.71200 -0.019852 -0.007686 -0.012020
13.27935 2.64893 1.64339 0.037162 0.011961 0.031323
0.48183 1.85584 12.88591 0.012462 0.001627 0.009636
8.96124 4.04517 1.18318 -0.002065 -0.001733 -0.003959
7.04311 5.22808 2.22872 0.047568 -0.036552 0.022570
8.48819 4.11837 6.12659 -0.002127 -0.001539 -0.000028
10.39060 2.87603 5.07192 -0.045586 0.034064 -0.024339
7.24345 9.08482 7.22053 0.070312 0.060014 0.005751
3.13271 6.14572 7.16738 -0.078881 -0.055076 -0.005665
1.09887 10.14024 9.28799 -0.050084 -0.048995 -0.031055
13.40087 12.10198 9.93700 -0.009382 -0.025124 -0.017531
3.59081 0.31902 11.54012 0.048089 0.048225 0.034109
4.73149 11.66960 11.03311 -0.012250 0.026038 0.007974
13.22083 3.33367 11.21657 0.011998 -0.009579 -0.011515
11.50186 3.39817 9.42175 -0.022925 -0.010679 0.021759
1.16639 5.00754 6.92319 0.011866 0.004503 -0.014432
2.90156 4.39753 8.57956 0.029262 0.006452 -0.019748
11.80967 7.25886 3.71888 -0.014324 0.011170 0.000077
9.71605 8.40118 8.21666 0.010100 -0.015093 -0.000265
7.77517 10.62529 2.44746 -0.018458 0.003711 -0.015270
6.33999 12.52308 1.72804 0.003744 -0.019339 -0.008945
7.85111 1.41155 5.00456 0.015249 0.004189 0.016416
9.26228 12.97788 5.73100 0.001604 0.015565 0.016590
3.99802 2.69373 3.03765 0.016862 -0.005570 -0.002551
2.82349 3.44192 0.96009 0.071127 -0.034127 0.000404
5.87811 1.52648 12.04995 -0.019601 0.010704 0.014121
7.06928 0.84620 0.62324 -0.071828 0.043217 0.002925
11.26025 6.60459 10.34206 -0.034832 -0.027563 -0.020620
3.75348 2.86732 12.19886 0.012073 -0.017064 0.006136
-----------------------------------------------------------------------------------
total drift: -0.042068 -0.059965 0.046186
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4715223837 eV
energy without entropy= -1428.5200390649 energy(sigma->0) = -1428.48769461
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 908
total energy-change (2. order) : 0.1139221E+00 (-0.1185719E+01)
number of electron 692.0000051 magnetization
augmentation part 29.4977459 magnetization
free energy = -0.142835760688E+04 energy without entropy= -0.142840863330E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) :-0.3163408E-01 (-0.4381159E-01)
number of electron 692.0000051 magnetization
augmentation part 29.4995146 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9542
0.9542
free energy = -0.142838924097E+04 energy without entropy= -0.142844047567E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.5457249E-02 (-0.1633838E-02)
number of electron 692.0000051 magnetization
augmentation part 29.4975718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3711
1.1295 1.6127
free energy = -0.142838378372E+04 energy without entropy= -0.142843456736E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.1396658E-02 (-0.7537746E-03)
number of electron 692.0000051 magnetization
augmentation part 29.4967772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
2.1186 0.9468 0.9468
free energy = -0.142838238706E+04 energy without entropy= -0.142843369234E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.6948045E-05 (-0.1560742E-03)
number of electron 692.0000051 magnetization
augmentation part 29.4974075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3208
2.3865 1.1026 1.1026 0.6917
free energy = -0.142838238011E+04 energy without entropy= -0.142843321232E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.6131828E-05 (-0.3064848E-04)
number of electron 692.0000051 magnetization
augmentation part 29.4979473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2440
2.2844 1.2324 1.2324 0.7354 0.7354
free energy = -0.142838237398E+04 energy without entropy= -0.142843343868E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) : 0.2009884E-04 (-0.6098813E-05)
number of electron 692.0000051 magnetization
augmentation part 29.4977993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2980
2.4650 1.4380 1.4380 0.9089 0.9089 0.6289
free energy = -0.142838235388E+04 energy without entropy= -0.142843343708E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 692
total energy-change (2. order) : 0.5343980E-05 (-0.2179064E-05)
number of electron 692.0000051 magnetization
augmentation part 29.4977993 magnetization
free energy = -0.142838234854E+04 energy without entropy= -0.142843352138E+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 -57.1108 2 -55.2164 3 -55.2360 4 -57.1628 5 -55.0769
6 -55.2811 7 -55.2967 8 -55.1840 9 -57.2242 10 -57.2250
11 -55.3017 12 -54.3896 13 -54.2675 14 -55.8223 15 -54.3204
16 -54.4417 17 -55.6459 18 -54.2431 19 -54.3329 20 -55.3706
21 -54.3909 22 -54.2316 23 -57.3968 24 -55.4840 25 -55.4842
26 -57.4345 27 -55.3978 28 -55.4923 29 -55.4560 30 -55.3161
31 -57.3671 32 -57.4311 33 -55.2953 34 -54.1024 35 -54.0643
36 -55.4087 37 -53.8659 38 -54.1276 39 -55.5633 40 -54.1320
41 -54.3043 42 -55.2636 43 -54.2698 44 -54.1221 45 -57.2974
46 -55.3483 47 -55.4307 48 -57.2893 49 -55.2876 50 -55.4984
51 -55.2716 52 -55.2074 53 -56.9346 54 -57.5142 55 -55.3765
56 -54.2024 57 -54.2919 58 -55.7029 59 -54.1783 60 -54.2763
61 -55.9855 62 -54.3791 63 -54.5622 64 -55.4139 65 -54.6652
66 -54.5065 67 -57.2138 68 -55.4172 69 -55.4165 70 -57.2811
71 -55.2464 72 -55.3626 73 -55.4071 74 -55.3256 75 -57.3250
76 -57.1750 77 -55.3118 78 -54.1613 79 -54.2169 80 -55.7567
81 -54.1265 82 -54.1851 83 -56.4415 84 -55.0257 85 -55.0176
86 -56.0326 87 -55.1737 88 -54.6133 89 -57.8492 90 -55.5746
91 -55.5790 92 -57.7173 93 -55.3850 94 -55.4143 95 -55.3968
96 -55.3759 97 -57.3376 98 -57.2685 99 -55.4315 100 -54.5243
101 -54.4153 102 -55.8612 103 -54.2980 104 -54.5042 105 -55.4742
106 -53.8008 107 -53.8630 108 -53.6646 109 -53.9873 110 -54.0573
111 -70.2599 112 -70.6009 113 -70.8335 114 -70.7967 115 -70.7317
116 -70.5936 117 -70.6439 118 -70.7462 119 -71.1704 120 -70.7627
121 -77.2220 122 -75.7641 123 -75.8308 124 -75.9456 125 -75.9332
126 -76.8301 127 -76.1282 128 -76.1909 129 -76.1457 130 -76.2021
131 -77.3139 132 -76.0197 133 -75.8651 134 -75.4675 135 -75.7408
136 -77.2051 137 -75.7748 138 -75.9586 139 -75.9671 140 -75.8167
141 -77.1454 142 -76.6600 143 -76.4753 144 -76.0802 145 -75.9562
146 -37.9580 147 -38.0939 148 -37.5944 149 -37.5682 150 -37.7264
151 -37.7022 152 -37.5167 153 -37.4850 154 -37.7851 155 -37.6191
156 -38.4240 157 -38.2242 158 -37.2893 159 -37.4276 160 -36.9582
161 -37.2987 162 -37.3401 163 -37.4046 164 -37.5919 165 -37.4212
166 -38.2622 167 -38.0927 168 -37.2143 169 -37.7150 170 -37.3866
171 -37.4347 172 -37.5732 173 -37.7213 174 -37.9916 175 -37.8518
176 -38.1347 177 -38.2225 178 -37.2054 179 -37.6550 180 -37.3131
181 -37.1865 182 -37.8703 183 -38.0877 184 -38.1669 185 -37.7175
186 -38.2763 187 -38.3172 188 -37.6592 189 -37.6960 190 -37.5548
191 -37.7703 192 -36.8588 193 -37.0659 194 -37.3189 195 -37.5965
196 -39.8248 197 -36.7952
E-fermi : -0.3880 XC(G=0): -7.3713 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6761 2.00000
3 -22.6686 2.00000
4 -22.6445 2.00000
5 -22.6319 2.00000
6 -22.6249 2.00000
7 -22.5575 2.00000
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10 -22.3611 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
10.141 13.485 -0.001 -0.002 -0.003 0.003 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.004 0.004 0.009 0.014
-0.001 -0.001 -4.302 0.005 -0.003 8.419 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.398 -0.004
-0.003 -0.004 -0.003 0.002 -4.288 0.004 -0.004 8.394
0.003 0.004 8.419 -0.008 0.004 -18.607 0.012 -0.003
0.007 0.009 -0.008 8.398 -0.004 0.012 -18.577 0.010
0.011 0.014 0.004 -0.004 8.394 -0.003 0.010 -18.567
total augmentation occupancy for first ion, spin component: 1
9.039 -4.305 -0.397 -0.043 -0.297 -0.096 -0.005 -0.067
-4.305 2.202 0.253 0.060 0.231 0.062 0.004 0.044
-0.397 0.253 1.870 -0.199 0.240 0.201 -0.039 0.034
-0.043 0.060 -0.199 1.398 0.214 -0.039 0.119 0.028
-0.297 0.231 0.240 0.214 1.529 0.033 0.028 0.131
-0.096 0.062 0.201 -0.039 0.033 0.026 -0.006 0.005
-0.005 0.004 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.067 0.044 0.034 0.028 0.131 0.005 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 -3814.18893 71.98696 -2998.43561 -249.39143 2255.26389 1103.30065
Hartree 5994.99493 9646.67115 6498.12878 -314.31031 1151.02324 203.80915
E(xc) -2772.39594 -2774.29656 -2772.05820 0.74704 5.78821 4.83394
Local -10816.80509-18446.71634-12191.45866 576.37654 -3336.25112 -1229.97771
n-local -1259.71142 -1258.40005 -1257.81906 -7.94010 -0.18308 -5.42122
augment 137.04211 139.27541 140.76822 -0.19892 2.33889 0.28018
Kinetic 11609.38429 11703.84560 11662.38950 -7.10007 -79.26474 -72.05966
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.3809728 -17.3347509 -18.1859383 -1.8172454 -1.2847062 4.7653196
in kB -14.0141407 -11.3620479 -11.9199580 -1.1911120 -0.8420596 3.1234247
external PRESSURE = -12.4320489 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
-----------------------------------------------------------------------------------------------
-.473E+02 -.102E+02 -.767E+02 0.507E+02 0.108E+02 0.791E+02 -.361E+01 -.117E+01 -.228E+01 0.682E-03 -.313E-03 0.246E-03
-.559E+02 0.696E+02 -.958E+02 0.563E+02 -.702E+02 0.963E+02 -.633E+00 0.641E+00 -.672E+00 0.401E-03 -.137E-02 -.124E-03
-.522E+02 -.262E+02 -.192E+02 0.530E+02 0.274E+02 0.190E+02 -.530E+00 -.982E+00 0.271E+00 -.605E-03 0.402E-03 -.125E-02
-.293E+02 -.277E+01 -.428E+01 0.329E+02 0.338E+01 0.706E+01 -.355E+01 -.855E+00 -.261E+01 0.390E-04 0.208E-02 -.265E-03
-.539E+02 -.765E+02 -.501E+01 0.539E+02 0.798E+02 0.323E+01 -.251E+00 -.347E+01 0.161E+01 -.253E-03 0.135E-02 -.201E-02
-.591E+02 -.818E+01 0.174E+01 0.586E+02 0.864E+01 -.281E+01 0.637E+00 -.454E+00 0.122E+01 -.776E-03 -.118E-02 -.356E-02
-.394E+02 0.110E+03 -.432E+02 0.389E+02 -.111E+03 0.429E+02 0.348E+00 0.101E+01 0.194E+00 0.671E-04 -.306E-02 -.229E-02
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-.944E+01 0.691E+02 0.273E+02 0.689E+01 -.697E+02 -.309E+02 0.249E+01 0.795E+00 0.341E+01 -.363E-03 -.579E-02 -.320E-02
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0.362E+02 -.243E+01 0.102E+03 -.364E+02 -.977E+00 -.109E+03 0.809E-02 0.315E+01 0.674E+01 0.156E-02 0.730E-03 0.319E-02
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0.129E+03 0.100E+03 0.475E+01 -.130E+03 -.101E+03 -.479E+01 0.137E+01 0.760E+00 -.647E-01 -.838E-03 -.403E-02 0.441E-03
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0.930E+02 -.609E+02 0.637E+02 -.951E+02 0.614E+02 -.635E+02 0.191E+01 0.104E+00 0.141E+00 -.167E-02 0.734E-03 0.316E-02
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0.785E+02 -.562E+02 -.590E+02 -.744E+02 0.615E+02 0.598E+02 -.418E+01 -.549E+01 -.881E+00 0.638E-04 0.137E-02 -.523E-03
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0.358E+02 -.374E+02 0.104E+03 -.363E+02 0.379E+02 -.107E+03 0.491E+00 -.560E+00 0.248E+01 -.341E-03 -.229E-02 -.764E-04
0.971E+02 -.626E+02 0.127E+03 -.981E+02 0.636E+02 -.128E+03 0.874E+00 -.921E+00 0.122E+01 -.370E-04 -.281E-02 -.168E-02
0.313E+02 0.403E+02 0.478E+02 -.276E+02 -.443E+02 -.511E+02 -.372E+01 0.394E+01 0.301E+01 0.106E-02 -.225E-02 -.191E-02
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0.586E+02 0.113E+01 0.415E+02 -.608E+02 0.753E+00 -.389E+02 0.166E+01 -.277E+01 -.285E+01 0.113E-02 -.573E-03 -.371E-03
0.825E+02 0.508E+02 0.440E+02 -.833E+02 -.512E+02 -.436E+02 0.127E+01 0.553E+00 -.490E+00 0.249E-03 -.191E-02 0.153E-02
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0.376E+02 -.114E+02 0.214E+02 -.393E+02 0.135E+02 -.186E+02 0.248E+01 -.175E+01 -.310E+01 0.545E-03 -.203E-02 0.680E-03
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0.831E+02 0.462E+02 0.161E+03 -.843E+02 -.469E+02 -.163E+03 0.880E+00 0.942E+00 0.164E+01 0.336E-02 0.453E-02 -.162E-02
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-----------------------------------------------------------------------------------------------
0.838E+01 0.517E+01 0.600E+02 -.203E-12 0.259E-12 0.103E-12 -.840E+01 -.525E+01 -.600E+02 0.371E-02 0.937E-02 0.408E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58608 5.96307 11.86563 -0.233284 -0.620259 0.130797
0.28061 6.68779 12.46558 -0.158173 0.035826 -0.163671
0.36362 7.96156 11.88667 0.221643 0.216361 0.101993
12.75553 8.05027 10.85625 0.024469 -0.242001 0.176424
1.28976 8.90619 12.32772 -0.239936 -0.171456 -0.169989
2.09810 8.48456 13.37183 0.151499 0.001595 0.151801
2.02916 7.20201 0.46115 -0.203352 -0.229233 -0.122648
1.11728 6.24877 0.00948 0.277359 0.103962 0.219972
2.88023 7.16395 1.67765 -0.059217 0.198597 -0.196981
2.99185 9.30812 0.74519 0.157614 0.521191 -0.040369
3.63480 9.05446 3.10933 0.250185 0.281970 0.077468
4.57115 10.08355 3.25264 -0.218753 -0.279609 -0.098109
4.65065 10.79127 4.44879 0.157703 0.215799 0.084440
3.79932 10.46157 5.49856 -0.239362 -0.259397 -0.052848
2.86823 9.41707 5.36365 0.201471 0.250302 0.082098
2.79115 8.72085 4.17554 -0.162702 -0.212226 -0.101694
4.43163 12.26278 7.01814 0.296270 -0.407648 -0.177961
5.82267 12.35459 7.04575 -0.124486 0.450166 0.216790
6.43456 0.02183 7.62337 0.125871 -0.525608 -0.273567
5.62582 1.02133 8.14407 -0.257445 0.399008 0.197908
4.23081 0.93639 8.07254 0.093149 -0.469945 -0.247309
3.62668 13.27659 7.49856 -0.202299 0.559374 0.273518
7.17779 2.04088 9.84235 -0.443717 0.817835 -0.232926
7.28694 3.41513 10.41181 0.343008 -0.073889 0.304156
6.33016 4.22772 9.80764 -0.205957 0.064040 -0.181084
5.64318 3.43369 8.76371 0.369597 -0.150957 0.324215
6.11624 5.55732 10.15685 0.298852 -0.022372 0.262433
6.99450 6.03766 11.12739 -0.334444 0.080727 -0.252649
7.97172 5.23303 11.70750 0.198784 -0.093553 0.150327
8.15106 3.88907 11.40041 -0.305002 0.035030 -0.256593
8.82684 6.08358 12.56473 -0.411268 0.149463 -0.295878
7.17774 7.43604 11.61084 0.578247 -0.873567 0.169437
9.24075 8.54101 12.55580 -0.154088 -0.129912 -0.049889
10.24131 8.47520 0.05584 0.316557 0.300441 0.043746
11.23634 9.45183 0.08488 -0.285119 -0.291435 -0.015395
11.19812 10.50183 12.64638 0.206617 0.170486 0.020471
10.16637 10.61340 11.72119 -0.330464 -0.285666 -0.063493
9.18049 9.62441 11.66784 0.319026 0.274727 0.052745
12.54945 11.94276 0.42590 0.183715 -0.018993 -0.110989
0.42056 12.10418 0.79915 -0.103961 0.055266 0.147066
0.73609 12.50135 2.10587 0.115054 -0.045898 -0.131391
13.17740 12.76794 2.99533 -0.119908 0.021358 0.059347
11.84200 12.74674 2.56787 0.078451 -0.062204 -0.158703
11.52568 12.31837 1.29236 -0.124694 0.078205 0.182981
12.52735 12.29040 5.29205 -0.465461 -0.774737 -0.242684
12.57483 12.99854 6.57126 0.241217 0.188812 -0.078942
0.19501 0.48479 6.50468 -0.211799 -0.173504 0.022163
0.67132 0.53238 5.08359 0.649435 0.561208 -0.447223
0.60996 1.17177 7.64000 0.206750 0.145815 -0.009335
13.31725 0.93613 8.79015 -0.245516 -0.177216 0.016254
12.14894 0.16949 8.76549 0.272503 0.171871 -0.000488
11.75485 12.86074 7.67515 -0.212258 -0.138017 0.063176
11.46050 0.27900 10.05837 -0.651907 -0.259655 0.213817
0.04483 1.49340 10.20396 0.052832 0.011824 0.005567
11.91916 1.44385 12.21710 0.137646 0.045193 0.087299
10.57153 1.46100 12.61694 -0.119114 -0.078763 -0.164134
10.20476 1.90437 0.41288 0.081443 0.081138 0.178464
11.17875 2.36810 1.30340 -0.188798 -0.032084 -0.067016
12.52127 2.33187 0.92653 0.108544 0.068186 0.166227
12.89569 1.86275 13.14362 -0.056258 -0.064000 -0.151842
9.77963 3.36099 3.06056 -0.068971 0.031655 0.280811
8.82952 4.00771 2.26461 0.078152 -0.027981 -0.284264
7.76372 4.69008 2.85119 -0.085898 0.050992 0.276140
7.63339 4.73312 4.24223 -0.011981 -0.002766 -0.249452
8.57833 4.07038 5.03611 -0.080392 0.058895 0.253804
9.63733 3.38477 4.46156 0.137504 -0.074826 -0.270070
5.39806 5.36816 5.40851 -0.589792 -0.892611 -0.278876
5.11459 6.50323 6.35457 0.390453 0.142290 -0.109592
6.22980 7.35908 6.34406 -0.274424 -0.166126 0.036256
7.16701 6.86542 5.31764 0.736371 0.347844 -0.324482
6.36902 8.43658 7.21387 0.333803 0.142676 -0.091176
5.30516 8.64903 8.07231 -0.384836 -0.160593 0.075303
4.14532 7.86222 8.03267 0.268900 0.167774 -0.020122
4.02803 6.76092 7.18332 -0.368485 -0.133953 0.088213
3.14803 8.49159 8.94100 -0.616087 -0.202210 0.106232
5.09872 9.74293 9.04524 0.637941 0.772035 0.328841
3.03403 10.77976 10.01395 0.149076 0.324394 0.199629
1.67107 10.94332 9.74646 -0.001485 -0.490995 -0.225786
0.99993 12.10308 10.09408 -0.015918 0.569464 0.205584
1.70270 13.19276 10.63840 -0.181116 -0.366690 -0.187555
3.03086 12.98610 11.02327 0.033624 0.417585 0.178445
3.69121 11.79617 10.74348 -0.024685 -0.441639 -0.223029
1.48266 3.64432 10.05543 0.064644 0.016304 0.120130
0.08267 3.06819 10.20758 0.118617 -0.022032 0.019088
12.55867 3.55978 9.22158 -0.031309 0.149213 -0.241481
12.95356 4.27767 8.13874 0.044705 -0.141238 0.222694
0.89657 4.53001 7.86507 -0.299901 0.094599 -0.222847
1.84739 4.18490 8.75514 0.290290 -0.040981 0.181453
11.06442 5.84367 7.92858 -0.070927 0.020483 0.094588
10.85357 6.97131 7.01383 0.122533 -0.176686 -0.046840
11.49970 6.68323 5.80129 -0.020562 0.060975 -0.006987
12.29217 5.43632 5.98756 -0.405148 0.364292 0.334913
11.37073 7.51308 4.68783 0.158612 -0.221981 -0.073355
10.61311 8.65564 4.90135 -0.171582 0.253247 0.055392
10.08836 8.99182 6.15310 0.047667 -0.116048 0.045530
10.16981 8.15118 7.25418 -0.111262 0.207468 0.021169
9.30851 10.24125 6.03109 0.229485 -0.250878 -0.349713
10.07635 9.64229 3.92309 0.006711 -0.018735 0.035676
8.58813 11.67317 4.14653 -0.081613 0.095678 -0.066487
7.79011 11.56679 2.99906 0.237872 -0.280078 0.154478
6.99796 12.63291 2.59185 -0.244052 0.282826 -0.152071
7.02727 0.35351 3.33720 0.188351 -0.205723 0.094183
7.87102 0.47228 4.45216 -0.270630 0.338437 -0.137038
8.62888 12.88859 4.84855 0.247419 -0.346170 0.136152
5.57570 1.71677 1.94424 0.258694 -0.173811 -0.053931
4.39110 2.44404 2.04806 -0.209545 0.133755 0.093634
3.74572 2.85890 0.88385 0.179837 -0.109351 -0.037251
4.27610 2.53694 13.09860 -0.301963 0.184957 0.022094
5.45526 1.80650 13.01853 0.271553 -0.168130 -0.041198
6.13088 1.39944 0.69926 -0.160752 0.089811 0.080836
12.04350 6.85117 10.95308 -0.037467 0.106312 -0.085367
3.37705 8.48342 1.83606 -0.027382 -0.029930 -0.033768
6.18202 2.13520 8.83303 -0.010964 -0.138282 -0.101015
8.38277 7.42001 12.36271 0.041067 0.100060 0.066186
13.35610 12.98143 4.39376 0.021966 0.047856 0.144668
12.28155 1.02274 10.90372 -0.056122 -0.066377 -0.049493
6.70741 5.61210 4.89674 -0.087065 0.120988 0.144232
3.74264 9.65903 9.48134 0.057040 -0.127065 -0.128692
12.03359 5.00861 7.33649 0.036778 -0.016096 0.015509
9.28451 10.55407 4.66583 -0.020787 0.017269 0.007911
3.75389 11.08370 6.71724 0.020011 0.100127 0.079105
12.15986 4.83338 12.11336 0.166846 0.458876 -0.108491
12.50972 8.95413 10.07481 -0.031634 0.143207 -0.118251
3.08237 6.23438 2.43849 0.031748 -0.181772 0.146046
3.29864 10.48861 0.60533 -0.109275 -0.443412 0.069952
12.22943 11.44825 12.64006 -0.038754 -0.022560 -0.001005
7.75746 1.03568 10.17919 0.365424 -0.649622 0.221090
4.79107 3.81016 7.97914 -0.280742 0.107816 -0.260972
9.74210 5.72269 13.27725 0.314755 -0.107115 0.245544
6.47036 8.39547 11.40320 -0.498693 0.687231 -0.148830
10.92533 2.74452 2.61664 0.070283 -0.028161 -0.083630
11.91429 11.24640 5.04807 0.374201 0.629933 0.165257
1.50718 1.27565 4.57401 -0.531551 -0.474697 0.346557
10.30855 13.28437 10.31223 0.540745 0.236087 -0.141971
2.24654 3.71430 11.02776 -0.083527 -0.003331 -0.158259
1.23281 1.00772 10.84051 0.011456 0.073874 0.028135
4.69223 4.40891 5.11608 0.497429 0.705133 0.218263
8.17038 7.42791 4.87121 -0.600517 -0.309695 0.260180
2.00118 8.09099 9.15389 0.461133 0.145021 -0.094146
5.91968 10.59042 9.39164 -0.567991 -0.586234 -0.241426
6.20007 1.42178 3.14808 -0.111231 0.107211 -0.072602
10.50932 5.63780 9.00832 0.050921 -0.004083 -0.082528
13.03971 4.87676 5.21663 0.326809 -0.252665 -0.347107
8.75473 10.85700 6.93059 -0.184043 0.197189 0.310031
10.21774 9.66059 2.71587 -0.001230 0.006635 -0.040809
1.32582 9.91128 11.91837 0.036123 0.065475 0.009568
1.02806 5.26330 0.46652 -0.037067 -0.017982 -0.024093
5.20410 10.35003 2.41091 0.040032 0.035432 -0.017756
5.35881 11.61443 4.54460 -0.025159 -0.035285 -0.003973
2.19258 9.20380 6.19042 -0.044219 -0.029360 0.021820
2.04980 7.92780 4.05864 0.031503 0.045111 0.009067
6.46527 11.55283 6.70227 0.063943 -0.101633 -0.042224
7.51933 0.07078 7.70731 -0.016498 0.051560 0.029810
3.60693 1.71442 8.49538 -0.056598 0.093370 0.055154
2.54649 13.14148 7.49439 0.059157 -0.040732 -0.022898
5.35688 6.17732 9.69042 -0.073490 0.035680 -0.059481
8.92707 3.27993 11.85667 0.073218 -0.031301 0.056639
10.26875 7.66818 0.77690 -0.027396 -0.049202 0.027491
12.00914 9.40217 0.84725 0.061448 0.028543 0.031514
10.11666 11.46010 11.04233 0.037671 0.058035 -0.024290
8.38036 9.71857 10.93859 -0.063986 -0.022397 -0.051152
1.21611 11.84386 0.10375 0.041088 -0.012656 -0.027467
1.77926 12.53184 2.42322 -0.014408 0.003283 0.017619
11.04529 13.03941 3.24835 -0.035250 0.013158 0.035584
10.48454 12.25139 0.97673 0.037642 -0.003159 -0.008481
1.47511 1.83505 7.60847 -0.030434 -0.030645 0.001440
10.89037 12.19269 7.70733 0.033670 0.025111 -0.007203
9.80359 1.08974 11.93756 0.041613 0.015152 0.036033
9.15761 1.86850 0.71142 -0.008224 -0.008119 -0.022309
13.28114 2.64951 1.64490 -0.028403 -0.015621 -0.032798
0.48243 1.85592 12.88638 0.003786 0.005577 0.018947
8.96115 4.04509 1.18299 -0.020535 -0.002117 0.105688
7.04540 5.22632 2.22981 0.006528 -0.004487 -0.026503
8.48809 4.11829 6.12659 0.005684 -0.004853 -0.080155
10.38840 2.87767 5.07074 -0.034559 0.024082 0.008162
7.24685 9.08771 7.22081 -0.086848 -0.048663 0.012829
3.12891 6.14307 7.16711 0.085046 0.048138 -0.011907
1.09645 10.13787 9.28650 0.053805 0.094452 0.051060
13.40042 12.10076 9.93616 0.016476 -0.053576 -0.020582
3.59313 0.32135 11.54176 -0.042390 -0.095248 -0.055254
4.73090 11.67085 11.03349 0.001759 0.040913 0.018082
13.22141 3.33321 11.21601 -0.011578 0.014690 0.042131
11.50075 3.39765 9.42280 -0.005100 -0.016857 0.028173
1.16697 5.00776 6.92249 0.025184 -0.010036 0.011239
2.90297 4.39784 8.57861 -0.061792 -0.012665 -0.010968
11.80898 7.25940 3.71888 -0.054377 0.044890 0.061694
9.71654 8.40046 8.21665 0.039385 -0.044047 -0.052907
7.77428 10.62547 2.44673 -0.027518 0.058821 0.003593
6.34017 12.52215 1.72761 0.059142 -0.022301 0.059077
7.85185 1.41176 5.00535 0.024783 -0.070572 -0.014946
9.26236 12.97863 5.73180 -0.053432 0.024639 -0.053915
3.99883 2.69346 3.03753 0.044944 -0.024031 -0.049909
2.82692 3.44028 0.96011 -0.017540 0.020788 0.010256
5.87716 1.52700 12.05063 -0.044501 0.027776 0.043482
7.06582 0.84829 0.62338 0.024851 -0.016441 -0.012721
11.25857 6.60326 10.34106 0.016188 -0.038197 0.031427
3.75407 2.86650 12.19916 0.050729 -0.039614 0.051044
-----------------------------------------------------------------------------------
total drift: -0.014800 -0.065290 0.040172
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.3823485358 eV
energy without entropy= -1428.4335213846 energy(sigma->0) = -1428.39940615
d Force =-0.8865303E-01[-0.241E+00, 0.637E-01] d Energy =-0.8917385E-01 0.521E-03
d Force = 0.1492128E+02[ 0.141E+02, 0.157E+02] d Ewald = 0.1492035E+02 0.929E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.089174 1 .order 0.088653 -0.063700 0.241006
(g-gl).g = 0.637E-01 g.g = 0.637E-01 gl.gl = 0.000E+00
g(Force) = 0.637E-01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.20737 (harmonic = 0.20905) maximal distance =0.00159012
next E = -1428.478122 (d E = -0.00660)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 908
total energy-change (2. order) :-0.8050614E-01 (-0.7452865E+00)
number of electron 692.0000048 magnetization
augmentation part 29.5117405 magnetization
free energy = -0.142846286002E+04 energy without entropy= -0.142851202391E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.1947240E-01 (-0.2718158E-01)
number of electron 692.0000048 magnetization
augmentation part 29.5110347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9671
0.9671
free energy = -0.142848233242E+04 energy without entropy= -0.142853113137E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.3350862E-02 (-0.1056683E-02)
number of electron 692.0000048 magnetization
augmentation part 29.5114709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3343
1.1287 1.5398
free energy = -0.142847898156E+04 energy without entropy= -0.142852833025E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.7998950E-03 (-0.4550438E-03)
number of electron 692.0000048 magnetization
augmentation part 29.5117886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
2.0386 1.0176 0.7805
free energy = -0.142847818166E+04 energy without entropy= -0.142852691148E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.5937665E-04 (-0.9697768E-04)
number of electron 692.0000048 magnetization
augmentation part 29.5115145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3132
2.4009 1.1015 1.1015 0.6489
free energy = -0.142847812228E+04 energy without entropy= -0.142852728697E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.6116396E-05 (-0.2608252E-04)
number of electron 692.0000048 magnetization
augmentation part 29.5109660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2332
2.2604 1.2373 1.2373 0.7574 0.6736
free energy = -0.142847812840E+04 energy without entropy= -0.142852711541E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 964
total energy-change (2. order) : 0.1347888E-04 (-0.4639515E-05)
number of electron 692.0000048 magnetization
augmentation part 29.5110979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2928
2.4492 1.4396 1.4396 0.8979 0.8979 0.6326
free energy = -0.142847811492E+04 energy without entropy= -0.142852704435E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) : 0.2590117E-05 (-0.1561352E-05)
number of electron 692.0000048 magnetization
augmentation part 29.5110979 magnetization
free energy = -0.142847811233E+04 energy without entropy= -0.142852696713E+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 -57.1271 2 -55.2132 3 -55.2320 4 -57.1513 5 -55.0748
6 -55.2793 7 -55.2945 8 -55.1799 9 -57.2172 10 -57.2373
11 -55.3186 12 -54.4010 13 -54.2819 14 -55.8334 15 -54.3376
16 -54.4533 17 -55.6547 18 -54.2368 19 -54.3343 20 -55.3761
21 -54.3890 22 -54.2260 23 -57.4029 24 -55.5124 25 -55.5105
26 -57.4479 27 -55.4160 28 -55.5202 29 -55.4851 30 -55.3348
31 -57.3854 32 -57.4349 33 -55.3028 34 -54.1054 35 -54.0615
36 -55.4213 37 -53.8653 38 -54.1280 39 -55.5706 40 -54.1356
41 -54.3036 42 -55.2549 43 -54.2653 44 -54.1235 45 -57.2928
46 -55.3196 47 -55.3997 48 -57.2820 49 -55.2643 50 -55.4718
51 -55.2413 52 -55.1859 53 -56.9269 54 -57.4889 55 -55.3590
56 -54.1913 57 -54.2777 58 -55.6832 59 -54.1628 60 -54.2604
61 -55.9739 62 -54.3795 63 -54.5589 64 -55.4067 65 -54.6648
66 -54.5080 67 -57.2033 68 -55.3837 69 -55.3842 70 -57.2698
71 -55.2221 72 -55.3300 73 -55.3751 74 -55.3025 75 -57.3144
76 -57.1669 77 -55.3120 78 -54.1665 79 -54.2202 80 -55.7486
81 -54.1319 82 -54.1878 83 -56.4318 84 -55.0176 85 -55.0152
86 -56.0313 87 -55.1705 88 -54.6081 89 -57.8578 90 -55.5867
91 -55.5939 92 -57.7076 93 -55.4004 94 -55.4309 95 -55.4099
96 -55.3897 97 -57.3376 98 -57.2832 99 -55.4417 100 -54.5342
101 -54.4237 102 -55.8513 103 -54.3048 104 -54.5120 105 -55.4571
106 -53.7849 107 -53.8481 108 -53.6501 109 -53.9774 110 -54.0433
111 -70.2571 112 -70.5944 113 -70.8789 114 -70.8481 115 -70.6881
116 -70.5585 117 -70.5941 118 -70.6965 119 -71.1701 120 -70.7787
121 -77.2361 122 -75.8207 123 -75.7965 124 -75.9209 125 -75.9768
126 -76.8591 127 -76.0853 128 -76.1784 129 -76.1383 130 -76.1497
131 -77.2837 132 -76.0657 133 -75.9076 134 -75.5029 135 -75.7381
136 -77.1765 137 -75.8213 138 -75.9941 139 -75.9917 140 -75.8633
141 -77.1112 142 -76.6785 143 -76.4307 144 -76.0517 145 -75.9713
146 -37.9447 147 -38.0934 148 -37.6010 149 -37.6090 150 -37.7332
151 -37.7459 152 -37.4618 153 -37.4844 154 -37.7297 155 -37.6304
156 -38.3876 157 -38.1930 158 -37.2747 159 -37.4082 160 -36.9475
161 -37.2733 162 -37.3271 163 -37.4120 164 -37.5679 165 -37.4315
166 -38.2804 167 -38.1087 168 -37.2344 169 -37.7063 170 -37.3969
171 -37.4234 172 -37.5991 173 -37.7031 174 -38.0124 175 -37.8465
176 -38.1650 177 -38.2557 178 -37.2564 179 -37.6673 180 -37.3604
181 -37.1937 182 -37.8568 183 -38.0981 184 -38.1697 185 -37.7320
186 -38.3061 187 -38.3426 188 -37.6835 189 -37.7258 190 -37.5793
191 -37.7971 192 -36.8637 193 -37.0254 194 -37.3205 195 -37.5597
196 -39.8434 197 -36.7995
E-fermi : -0.3787 XC(G=0): -7.3706 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9639 2.00000
2 -22.6484 2.00000
3 -22.6398 2.00000
4 -22.6016 2.00000
5 -22.5872 2.00000
6 -22.5595 2.00000
7 -22.5190 2.00000
8 -22.5120 2.00000
9 -22.4478 2.00000
10 -22.4268 2.00000
11 -22.3825 2.00000
12 -22.3748 2.00000
13 -22.3369 2.00000
14 -22.3001 2.00000
15 -22.2076 2.00000
16 -22.0866 2.00000
17 -22.0775 2.00000
18 -21.9613 2.00000
19 -21.8998 2.00000
20 -21.8683 2.00000
21 -21.8579 2.00000
22 -21.8306 2.00000
23 -21.7762 2.00000
24 -21.7191 2.00000
25 -21.4721 2.00000
26 -20.2433 2.00000
27 -19.9297 2.00000
28 -19.8750 2.00000
29 -19.8428 2.00000
30 -19.7644 2.00000
31 -19.7285 2.00000
32 -19.7156 2.00000
33 -19.6783 2.00000
34 -19.6364 2.00000
35 -19.3742 2.00000
36 -18.1272 2.00000
37 -18.0753 2.00000
38 -17.9721 2.00000
39 -17.9249 2.00000
40 -17.7401 2.00000
41 -17.2589 2.00000
42 -17.1092 2.00000
43 -17.0932 2.00000
44 -16.9530 2.00000
45 -16.8896 2.00000
46 -16.8315 2.00000
47 -16.7522 2.00000
48 -16.6732 2.00000
49 -16.5756 2.00000
50 -16.3720 2.00000
51 -15.9948 2.00000
52 -15.9341 2.00000
53 -15.8480 2.00000
54 -15.7419 2.00000
55 -15.6062 2.00000
56 -15.3468 2.00000
57 -15.2391 2.00000
58 -15.2360 2.00000
59 -15.0493 2.00000
60 -14.9938 2.00000
61 -14.9739 2.00000
62 -14.7620 2.00000
63 -14.7267 2.00000
64 -14.7008 2.00000
65 -14.4106 2.00000
66 -14.3069 2.00000
67 -14.2644 2.00000
68 -14.1971 2.00000
69 -14.1742 2.00000
70 -14.1564 2.00000
71 -14.0651 2.00000
72 -14.0129 2.00000
73 -13.9728 2.00000
74 -13.9460 2.00000
75 -13.9177 2.00000
76 -13.8611 2.00000
77 -13.6927 2.00000
78 -13.6232 2.00000
79 -13.4691 2.00000
80 -13.3668 2.00000
81 -13.0242 2.00000
82 -12.9004 2.00000
83 -12.8520 2.00000
84 -12.7790 2.00000
85 -12.6475 2.00000
86 -12.5524 2.00000
87 -12.5220 2.00000
88 -12.4847 2.00000
89 -12.4290 2.00000
90 -12.2631 2.00000
91 -12.1537 2.00000
92 -11.9768 2.00000
93 -11.9584 2.00000
94 -11.7286 2.00000
95 -11.6761 2.00000
96 -11.6032 2.00000
97 -11.4383 2.00000
98 -11.4249 2.00000
99 -11.2964 2.00000
100 -11.1897 2.00000
101 -11.1526 2.00000
102 -11.0532 2.00000
103 -11.0204 2.00000
104 -10.9770 2.00000
105 -10.9565 2.00000
106 -10.8786 2.00000
107 -10.8198 2.00000
108 -10.6673 2.00000
109 -10.6294 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 -3807.42070 76.53270 -2998.05596 -193.54311 2265.39040 1108.87522
Hartree 5997.98248 9647.45921 6505.34082 -309.18782 1155.37524 202.40560
E(xc) -2772.63963 -2774.53588 -2772.32860 0.88829 5.80064 4.85990
Local -10825.14665-18450.69091-12200.48909 528.49179 -3349.15707 -1232.52952
n-local -1260.31572 -1258.94529 -1257.93439 -8.84214 -0.20385 -5.29436
augment 137.07252 139.32179 140.81477 -0.31875 2.30338 0.27524
Kinetic 11610.87843 11704.94229 11663.79549 -9.45400 -79.71770 -73.52385
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.2901674 -15.6170077 -18.5578821 8.0342618 -0.2089597 5.0682383
in kB -12.6437240 -10.2361546 -12.1637483 5.2660502 -0.1369625 3.3219725
external PRESSURE = -11.6812090 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
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length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.521E+02 -.367E+02 0.301E+02 0.569E+02 0.404E+02 -.304E+02 -.471E+01 -.364E+01 0.262E+00 0.737E-03 -.111E-03 -.217E-03
0.482E+02 0.327E+02 -.627E+01 -.530E+02 -.364E+02 0.650E+01 0.470E+01 0.363E+01 -.229E+00 -.166E-03 -.375E-03 -.232E-03
0.656E+02 0.177E+02 0.127E+02 -.698E+02 -.198E+02 -.165E+02 0.418E+01 0.216E+01 0.377E+01 -.196E-03 0.196E-03 -.501E-03
0.653E+02 0.123E+02 -.861E+01 -.709E+02 -.125E+02 0.102E+02 0.557E+01 0.220E+00 -.157E+01 -.363E-04 0.848E-04 -.201E-03
-.622E+02 -.321E+02 -.495E+02 0.662E+02 0.338E+02 0.534E+02 -.404E+01 -.167E+01 -.385E+01 0.249E-03 0.172E-03 0.106E-03
-.709E+02 -.829E+01 -.315E+02 0.767E+02 0.804E+01 0.302E+02 -.576E+01 0.247E+00 0.135E+01 0.370E-04 0.289E-04 -.294E-03
0.113E+02 -.707E+01 0.421E+02 -.105E+02 0.738E+01 -.480E+02 -.760E+00 -.305E+00 0.587E+01 0.803E-04 0.615E-03 -.288E-03
0.483E+02 -.339E+02 0.470E+02 -.520E+02 0.367E+02 -.502E+02 0.383E+01 -.283E+01 0.329E+01 -.840E-04 0.810E-03 0.187E-03
-.158E+01 0.145E+02 -.592E+02 0.111E+01 -.143E+02 0.649E+02 0.466E+00 -.232E+00 -.568E+01 -.251E-03 0.199E-03 0.594E-03
-.373E+02 0.288E+02 -.381E+02 0.412E+02 -.314E+02 0.413E+02 -.397E+01 0.267E+01 -.317E+01 -.197E-03 0.134E-03 0.530E-03
-.402E+02 -.251E+02 -.976E+01 0.450E+02 0.288E+02 0.986E+01 -.475E+01 -.361E+01 -.895E-01 -.238E-03 0.208E-03 -.387E-03
0.554E+02 0.320E+02 0.183E+02 -.604E+02 -.354E+02 -.185E+02 0.488E+01 0.339E+01 0.102E+00 -.580E-04 0.320E-03 -.278E-03
0.412E+02 0.309E+02 0.388E+02 -.444E+02 -.354E+02 -.413E+02 0.322E+01 0.446E+01 0.245E+01 0.415E-03 -.187E-03 -.432E-03
0.477E+02 0.294E+02 0.113E+02 -.536E+02 -.295E+02 -.122E+02 0.589E+01 0.103E-01 0.825E+00 0.513E-03 -.230E-03 -.159E-03
-.453E+02 -.330E+02 -.476E+02 0.482E+02 0.373E+02 0.504E+02 -.281E+01 -.428E+01 -.280E+01 -.471E-05 -.615E-03 -.622E-03
-.679E+02 -.673E+01 -.522E+02 0.736E+02 0.607E+01 0.538E+02 -.575E+01 0.688E+00 -.154E+01 -.202E-03 -.289E-03 -.274E-03
0.662E+01 -.261E+02 -.575E+02 -.833E+01 0.277E+02 0.627E+02 0.172E+01 -.166E+01 -.517E+01 -.210E-03 0.584E-03 -.363E-03
0.733E+02 0.116E+02 0.426E-01 -.791E+02 -.124E+02 0.110E+01 0.574E+01 0.789E+00 -.112E+01 -.343E-03 0.530E-03 0.371E-04
-.337E+02 -.269E+02 0.653E+02 0.352E+02 0.294E+02 -.705E+02 -.152E+01 -.249E+01 0.516E+01 0.196E-03 0.349E-03 -.122E-04
-.414E+02 -.185E+02 0.138E+02 0.472E+02 0.196E+02 -.148E+02 -.577E+01 -.110E+01 0.977E+00 0.266E-03 -.337E-04 -.246E-03
-.408E+02 0.216E+02 0.633E+02 0.431E+02 -.229E+02 -.685E+02 -.234E+01 0.136E+01 0.523E+01 0.264E-03 0.644E-03 0.204E-03
0.242E+02 -.179E+02 -.569E+02 -.266E+02 0.193E+02 0.621E+02 0.241E+01 -.139E+01 -.520E+01 0.908E-04 -.304E-03 -.230E-03
0.227E+02 0.497E+02 0.549E+02 -.227E+02 -.547E+02 -.579E+02 0.281E-01 0.504E+01 0.299E+01 -.601E-03 -.558E-03 0.322E-03
0.379E+02 0.213E+02 0.614E+02 -.414E+02 -.220E+02 -.660E+02 0.353E+01 0.610E+00 0.463E+01 -.569E-03 -.119E-02 0.455E-03
0.364E-01 -.461E+02 -.371E+02 -.150E+00 0.512E+02 0.401E+02 0.131E+00 -.506E+01 -.294E+01 -.479E-03 -.263E-03 0.763E-03
-.276E+02 -.339E+02 -.467E+02 0.309E+02 0.344E+02 0.514E+02 -.334E+01 -.479E+00 -.477E+01 -.418E-03 -.361E-03 0.204E-03
0.379E+02 -.160E+02 -.444E+02 -.399E+02 0.173E+02 0.497E+02 0.210E+01 -.136E+01 -.533E+01 -.345E-03 -.150E-04 0.110E-02
0.438E+02 -.294E+02 -.179E+02 -.486E+02 0.324E+02 0.183E+02 0.482E+01 -.308E+01 -.424E+00 -.338E-03 0.525E-03 0.177E-03
-.144E+02 0.260E+02 0.247E+02 0.166E+02 -.275E+02 -.297E+02 -.222E+01 0.151E+01 0.505E+01 0.222E-03 -.133E-03 -.899E-03
-.396E+02 0.358E+02 0.208E+02 0.445E+02 -.387E+02 -.212E+02 -.492E+01 0.292E+01 0.465E+00 0.182E-03 -.698E-03 -.105E-03
0.563E+02 0.239E+01 0.317E+02 -.619E+02 -.424E+01 -.360E+02 0.560E+01 0.182E+01 0.433E+01 -.600E-04 -.178E-03 -.101E-03
0.940E+01 -.184E+02 0.176E+02 -.123E+02 0.202E+02 -.224E+02 0.290E+01 -.184E+01 0.483E+01 -.978E-04 0.306E-03 -.852E-03
-----------------------------------------------------------------------------------------------
0.830E+01 0.435E+01 0.603E+02 0.111E-11 0.615E-12 0.519E-12 -.834E+01 -.440E+01 -.602E+02 -.961E-03 -.826E-02 -.283E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58594 5.96081 11.86687 -0.047435 -0.085113 0.001811
0.28023 6.68835 12.46514 -0.024487 -0.004556 -0.024429
0.36438 7.96248 11.88696 0.030791 0.026628 0.015391
12.75470 8.04853 10.85651 0.021313 -0.013976 0.030820
1.28625 8.90373 12.32545 0.021629 0.014893 0.011144
2.09807 8.48443 13.37271 0.031997 0.003302 0.012824
2.02781 7.20080 0.46098 -0.015090 -0.023691 -0.022259
1.12101 6.25055 0.01241 -0.019231 -0.014103 -0.015287
2.87984 7.16496 1.67696 -0.004204 0.019645 -0.026299
2.99168 9.31015 0.74412 0.037163 0.068922 0.012985
3.63666 9.05656 3.10987 0.014227 0.015476 0.004936
4.56857 10.08034 3.25170 0.008192 0.008458 0.000133
4.65052 10.79117 4.44910 0.035774 0.047092 0.010701
3.79752 10.45910 5.49804 -0.013302 -0.003957 -0.000033
2.87063 9.41982 5.36410 -0.007153 -0.004700 0.007313
2.79130 8.72067 4.17497 -0.037141 -0.040957 -0.008609
4.43411 12.25967 7.01684 0.008287 -0.018456 -0.009334
5.82261 12.35687 7.04699 -0.023651 0.045657 0.019690
6.43515 0.01655 7.62065 0.010969 0.001414 -0.000167
5.62340 1.02405 8.14581 -0.001688 0.025145 0.004509
4.23033 0.93377 8.07118 0.027906 -0.043697 -0.023575
3.62517 13.28183 7.50137 -0.008134 0.005197 -0.001657
7.17667 2.04350 9.84183 -0.064918 0.109802 -0.035223
7.28981 3.41354 10.41372 0.011075 0.018591 0.024074
6.32807 4.22876 9.80619 0.001272 -0.008796 -0.006692
5.64398 3.43438 8.76499 0.058832 -0.044318 0.039713
6.11815 5.55919 10.15924 0.022933 -0.042528 0.005604
6.99218 6.03966 11.12583 -0.020700 -0.025213 -0.018883
7.97393 5.23201 11.70857 -0.004989 0.002443 0.008870
8.14938 3.88772 11.39828 -0.029090 0.034342 -0.009735
8.82590 6.08331 12.56323 -0.063480 0.035759 -0.028992
7.17985 7.43304 11.61072 0.072149 -0.112004 0.036873
9.24016 8.54032 12.55498 -0.019463 -0.012733 0.006813
10.24420 8.47737 0.05626 0.006578 0.018345 -0.000153
11.23379 9.44878 0.08506 -0.007912 0.001231 -0.006789
11.19895 10.50268 12.64695 0.026141 0.018400 -0.007892
10.16298 10.61108 11.72060 -0.000120 -0.012836 -0.000950
9.18319 9.62712 11.66810 0.011367 0.001283 0.006127
12.55059 11.94172 0.42486 0.014045 0.017595 -0.001383
0.41958 12.10424 0.79944 -0.000209 0.010139 0.024582
0.73670 12.50096 2.10420 0.011168 -0.001589 0.007226
13.17648 12.76822 2.99596 -0.005604 -0.001364 -0.001222
11.84203 12.74636 2.56686 0.015309 -0.004896 -0.011866
11.52442 12.31894 1.29393 0.000559 0.004751 0.004731
12.52679 12.28753 5.29090 -0.089071 -0.108356 -0.028839
12.57740 13.00042 6.57093 -0.002397 0.001167 -0.009484
0.19255 0.48261 6.50537 0.006138 0.008172 -0.009801
0.67305 0.53365 5.08100 0.103732 0.095168 -0.042499
0.60947 1.17187 7.63962 0.053319 0.028368 0.006128
13.31423 0.93411 8.78945 0.011206 0.004435 0.017720
12.15154 0.17135 8.76514 0.003263 -0.002343 0.006718
11.75483 12.86099 7.67589 -0.043920 -0.034571 -0.002590
11.45850 0.27862 10.05986 -0.097511 -0.047858 0.014645
0.04381 1.49316 10.20334 0.030044 0.008242 0.013598
11.92041 1.44428 12.21773 0.002334 0.000908 0.006740
10.57133 1.46067 12.61620 -0.020268 -0.009881 -0.019091
10.20565 1.90516 0.41483 -0.000595 0.000823 -0.002706
11.17712 2.36752 1.30282 -0.005170 0.005080 -0.001848
12.52146 2.33200 0.92707 0.018103 0.011760 0.023672
12.89513 1.86215 13.14205 -0.000575 -0.000912 0.000368
9.77974 3.36057 3.06300 -0.016206 0.015105 0.008249
8.83023 4.00728 2.26188 0.001894 0.002821 -0.002541
7.76202 4.69088 2.85270 0.017286 -0.005870 0.026509
7.63235 4.73332 4.24027 0.019600 -0.005117 -0.011756
8.57794 4.07027 5.03831 -0.008274 0.014589 0.006779
9.63987 3.38301 4.45990 -0.024243 0.021702 -0.021813
5.39665 5.36533 5.40651 -0.098069 -0.133492 -0.019278
5.11788 6.50556 6.35433 0.013098 -0.017423 -0.017068
6.22709 7.35735 6.34444 -0.002113 0.000331 -0.000012
7.16954 6.86598 5.31572 0.106193 0.062953 -0.030777
6.37075 8.43615 7.21264 0.033835 0.038858 0.006696
5.30230 8.64696 8.07217 -0.022645 0.008920 0.018281
4.14860 7.86387 8.03298 -0.010726 0.002201 -0.010051
4.02634 6.76148 7.18489 -0.041503 -0.039797 -0.014621
3.14634 8.49161 8.94215 -0.095886 -0.044185 -0.002144
5.10086 9.74552 9.04720 0.095071 0.112704 0.029374
3.03551 10.78180 10.01645 0.001391 0.026015 -0.010164
1.67154 10.94055 9.74580 -0.012564 -0.042555 -0.033078
0.99950 12.10907 10.09653 0.007381 -0.008617 -0.008398
1.70075 13.18965 10.63757 0.001138 -0.012148 -0.022442
3.03074 12.98834 11.02425 0.011436 0.039860 0.016964
3.69134 11.79161 10.74169 -0.009013 0.003784 -0.010259
1.48268 3.64296 10.05624 0.013232 0.031106 0.008168
0.08419 3.06780 10.20738 -0.006911 0.003648 0.008180
12.55849 3.56217 9.21941 -0.002691 -0.018675 -0.006137
12.95502 4.27589 8.14018 -0.021824 0.008030 0.016504
0.89387 4.53009 7.86425 -0.006007 0.017286 -0.028288
1.84898 4.18420 8.75722 0.026344 0.006350 -0.005448
11.06326 5.84396 7.92898 0.008853 -0.001486 0.011556
10.85324 6.97038 7.01364 0.031960 -0.017152 -0.005537
11.49953 6.68289 5.80149 -0.000738 0.019331 -0.005585
12.29086 5.43677 5.98916 -0.055200 0.064826 0.034239
11.37290 7.50970 4.68702 -0.013218 0.025427 0.001804
10.61238 8.65701 4.90177 -0.020124 0.023075 0.002953
10.08845 8.99114 6.15355 0.008079 -0.009202 -0.000138
10.16837 8.15404 7.25502 0.007631 -0.017710 -0.012947
9.30925 10.24110 6.02931 0.031571 -0.047786 -0.035512
10.07670 9.64206 3.92304 -0.005653 0.001088 0.008054
8.58747 11.67403 4.14618 -0.003293 0.002643 -0.006559
7.79250 11.56438 3.00046 -0.001187 -0.006466 0.002631
6.99584 12.63545 2.59048 -0.006065 0.005667 -0.002543
7.02866 0.35208 3.33810 0.010488 -0.012842 0.000754
7.86895 0.47500 4.45076 -0.010987 0.011131 0.000453
8.63108 12.88547 4.84944 0.003900 -0.006257 0.008736
5.57775 1.71594 1.94385 0.011053 -0.018368 -0.002715
4.38839 2.44571 2.04870 0.014005 -0.007708 0.006359
3.74545 2.85897 0.88340 0.042643 -0.023917 0.001112
4.27305 2.53887 13.09834 0.002021 -0.002749 0.010852
5.45799 1.80490 13.01795 -0.002368 -0.000881 0.002899
6.13128 1.39931 0.70012 -0.041569 0.021426 -0.000572
12.04411 6.85391 10.95157 -0.019332 -0.034477 0.014005
3.37685 8.48259 1.83588 -0.001164 0.010789 -0.002919
6.18124 2.13392 8.83306 0.013725 -0.002374 -0.021521
8.38359 7.42121 12.36186 -0.009051 -0.003816 0.031058
13.35629 12.98190 4.39456 0.000392 0.000478 0.013922
12.28040 1.02267 10.90333 0.012602 -0.012734 -0.002775
6.70623 5.61430 4.89657 0.006224 -0.020474 0.033877
3.74358 9.65781 9.48127 -0.008044 -0.000199 -0.024715
12.03413 5.00711 7.33605 -0.003081 0.027525 0.011969
9.28431 10.55434 4.66611 -0.000100 -0.002342 -0.003499
3.75566 11.08564 6.71799 -0.033405 -0.019879 0.001710
12.16270 4.83827 12.11313 -0.022367 -0.002736 -0.018274
12.50869 8.95520 10.07337 0.015309 0.006946 0.005820
3.08329 6.23301 2.43987 -0.012599 -0.008969 0.001230
3.29718 10.48422 0.60510 0.006761 -0.003596 0.019307
12.22714 11.44548 12.64029 0.038936 0.052181 -0.005243
7.76137 1.02961 10.18120 -0.008873 -0.002774 0.002104
4.78795 3.81252 7.97689 0.008156 -0.027575 -0.005559
9.74485 5.72013 13.27946 0.006105 0.031792 0.003872
6.46529 8.40166 11.40193 0.006500 0.007175 -0.003176
10.92820 2.74277 2.61590 -0.044869 0.030472 -0.001386
11.91831 11.25327 5.04930 -0.001985 -0.005237 0.010247
1.50126 1.27035 4.57653 0.006665 0.006733 0.022573
10.31505 13.28711 10.31144 -0.017835 -0.005662 -0.013872
2.24485 3.71423 11.02708 0.017442 0.000550 -0.018946
1.23133 1.00869 10.84061 0.034419 -0.006059 0.004286
4.69801 4.41550 5.11794 -0.010563 0.018005 0.008675
8.16484 7.42348 4.87307 -0.015230 0.024731 0.018049
2.00630 8.09374 9.15345 -0.006256 -0.025061 -0.011354
5.91422 10.58453 9.38921 -0.011919 -0.006776 -0.002514
6.19799 1.42459 3.14727 0.019784 -0.035785 0.001349
10.50941 5.63889 9.00779 0.009366 -0.023508 -0.006697
13.04330 4.87386 5.21394 -0.008419 0.009176 -0.014167
8.75251 10.85963 6.93309 0.008512 -0.014548 0.011647
10.21791 9.66036 2.71535 -0.003797 0.005954 0.002465
1.32514 9.91092 11.91785 0.021526 0.021042 0.012992
1.02876 5.26440 0.46652 -0.022287 -0.026493 -0.004964
5.20321 10.34932 2.41133 0.026762 0.021980 -0.012353
5.35632 11.61198 4.54442 0.046239 0.043346 0.002772
2.19352 9.20446 6.18995 -0.028617 -0.019869 0.014412
2.05257 7.93043 4.05890 -0.050767 -0.044929 -0.003628
6.46746 11.55063 6.70130 -0.032528 0.025151 0.011560
7.51907 0.06964 7.70643 0.002004 0.034337 0.024543
3.60488 1.71642 8.49629 0.031366 -0.022690 -0.007760
2.54752 13.14250 7.49483 -0.009300 -0.029372 -0.014062
5.35465 6.17924 9.68940 0.031260 -0.032963 0.008915
8.92909 3.27786 11.85749 -0.027026 0.036771 -0.005454
10.26954 7.66812 0.77747 -0.022130 -0.008851 -0.006263
12.00904 9.40137 0.84792 0.014495 0.022595 -0.007587
10.11568 11.46011 11.04194 0.028221 0.011867 0.003187
8.38019 9.71950 10.93828 -0.009532 -0.024054 -0.004004
1.21687 11.84361 0.10293 -0.007510 0.002699 0.011485
1.77897 12.53172 2.42281 0.002896 0.003109 0.012104
11.04407 13.03977 3.24934 0.018056 -0.004663 -0.013212
10.48467 12.25149 0.97727 0.005244 -0.002698 -0.012932
1.47199 1.83282 7.60853 0.058049 0.039942 -0.001053
10.89291 12.19466 7.70730 -0.045416 -0.035434 -0.000864
9.80520 1.09046 11.93864 -0.024593 -0.011626 -0.014667
9.15837 1.86879 0.71188 -0.017374 -0.007803 -0.014133
13.27972 2.64905 1.64370 0.023440 0.006176 0.018017
0.48195 1.85586 12.88601 0.010642 0.002459 0.011766
8.96122 4.04515 1.18314 -0.005935 -0.001867 0.019050
7.04358 5.22772 2.22895 0.039150 -0.029993 0.012431
8.48817 4.11835 6.12659 -0.000442 -0.002242 -0.016958
10.39014 2.87637 5.07167 -0.043324 0.032011 -0.017607
7.24416 9.08542 7.22059 0.037422 0.037127 0.007171
3.13192 6.14517 7.16732 -0.044409 -0.033334 -0.006909
1.09837 10.13975 9.28768 -0.028136 -0.018585 -0.013631
13.40077 12.10172 9.93683 -0.003983 -0.031057 -0.018130
3.59129 0.31951 11.54046 0.028945 0.017925 0.015311
4.73137 11.66986 11.03319 -0.009485 0.029188 0.010098
13.22095 3.33357 11.21645 0.007061 -0.004611 -0.000323
11.50163 3.39806 9.42197 -0.019125 -0.011939 0.023091
1.16651 5.00759 6.92305 0.014569 0.001485 -0.009186
2.90185 4.39760 8.57936 0.010319 0.002401 -0.017845
11.80953 7.25897 3.71888 -0.022763 0.018132 0.012964
9.71616 8.40103 8.21666 0.016214 -0.021091 -0.011142
7.77498 10.62533 2.44731 -0.020188 0.015226 -0.011338
6.34003 12.52289 1.72795 0.015421 -0.019825 0.005268
7.85127 1.41160 5.00472 0.017262 -0.011374 0.009838
9.26229 12.97803 5.73117 -0.009720 0.017449 0.001982
3.99818 2.69368 3.03763 0.022759 -0.009475 -0.012570
2.82420 3.44158 0.96010 0.052859 -0.022888 0.002435
5.87791 1.52659 12.05009 -0.024762 0.014277 0.020230
7.06856 0.84664 0.62327 -0.052156 0.031025 -0.000300
11.25990 6.60432 10.34185 -0.024239 -0.029836 -0.009831
3.75361 2.86715 12.19892 0.020225 -0.021784 0.015643
-----------------------------------------------------------------------------------
total drift: -0.036099 -0.059727 0.041193
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4781123312 eV
energy without entropy= -1428.5269671266 energy(sigma->0) = -1428.49439726
d Force = 0.9550312E-01[-0.227E-04, 0.191E+00] d Energy = 0.9576380E-01-0.261E-03
d Force =-0.1169402E+02[-0.122E+02,-0.112E+02] d Ewald =-0.1169356E+02-0.457E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.2218347E-02 (-0.1761084E+00)
number of electron 692.0000046 magnetization
augmentation part 29.5103323 magnetization
free energy = -0.142848033327E+04 energy without entropy= -0.142853069676E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.3984124E-02 (-0.5354442E-02)
number of electron 692.0000046 magnetization
augmentation part 29.5121487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7861
0.7861
free energy = -0.142848431739E+04 energy without entropy= -0.142853436404E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.6617777E-03 (-0.1944056E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5105707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2459
0.9495 1.5422
free energy = -0.142848365561E+04 energy without entropy= -0.142853378217E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.9172611E-04 (-0.1782397E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5102920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3194
2.1963 0.8810 0.8810
free energy = -0.142848356389E+04 energy without entropy= -0.142853369489E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) : 0.4610120E-05 (-0.2606036E-04)
number of electron 692.0000046 magnetization
augmentation part 29.5105219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2580
2.3760 0.9365 0.9365 0.7830
free energy = -0.142848355928E+04 energy without entropy= -0.142853382142E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) : 0.1406195E-05 (-0.4951713E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5105219 magnetization
free energy = -0.142848355787E+04 energy without entropy= -0.142853382771E+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 -57.1234 2 -55.2107 3 -55.2317 4 -57.1521 5 -55.0720
6 -55.2753 7 -55.2933 8 -55.1784 9 -57.2146 10 -57.2364
11 -55.3154 12 -54.4014 13 -54.2823 14 -55.8324 15 -54.3350
16 -54.4536 17 -55.6561 18 -54.2415 19 -54.3404 20 -55.3845
21 -54.3941 22 -54.2315 23 -57.4015 24 -55.5140 25 -55.5107
26 -57.4479 27 -55.4159 28 -55.5212 29 -55.4853 30 -55.3364
31 -57.3838 32 -57.4308 33 -55.3102 34 -54.1105 35 -54.0669
36 -55.4226 37 -53.8714 38 -54.1342 39 -55.5639 40 -54.1297
41 -54.2970 42 -55.2463 43 -54.2595 44 -54.1192 45 -57.2979
46 -55.3224 47 -55.4033 48 -57.2900 49 -55.2688 50 -55.4758
51 -55.2452 52 -55.1880 53 -56.9366 54 -57.4893 55 -55.3664
56 -54.1991 57 -54.2868 58 -55.6950 59 -54.1739 60 -54.2677
61 -55.9699 62 -54.3707 63 -54.5477 64 -55.3921 65 -54.6530
66 -54.4978 67 -57.2071 68 -55.3794 69 -55.3806 70 -57.2713
71 -55.2175 72 -55.3248 73 -55.3708 74 -55.2985 75 -57.3097
76 -57.1664 77 -55.2937 78 -54.1525 79 -54.2093 80 -55.7385
81 -54.1215 82 -54.1756 83 -56.4360 84 -55.0199 85 -55.0197
86 -56.0369 87 -55.1734 88 -54.6103 89 -57.8588 90 -55.5877
91 -55.5956 92 -57.7081 93 -55.4014 94 -55.4303 95 -55.4117
96 -55.3907 97 -57.3360 98 -57.2819 99 -55.4400 100 -54.5317
101 -54.4186 102 -55.8532 103 -54.3009 104 -54.5101 105 -55.4566
106 -53.7855 107 -53.8458 108 -53.6478 109 -53.9733 110 -54.0403
111 -70.2471 112 -70.5917 113 -70.9009 114 -70.8666 115 -70.6634
116 -70.5531 117 -70.5625 118 -70.6648 119 -71.1802 120 -70.7823
121 -77.2333 122 -75.8220 123 -75.7992 124 -75.9159 125 -75.9821
126 -76.8517 127 -76.0690 128 -76.1689 129 -76.1264 130 -76.1307
131 -77.2926 132 -76.0876 133 -75.9338 134 -75.5239 135 -75.7425
136 -77.1751 137 -75.8474 138 -76.0146 139 -75.9986 140 -75.8833
141 -77.1178 142 -76.6791 143 -76.4241 144 -76.0459 145 -75.9695
146 -37.9439 147 -38.0863 148 -37.5937 149 -37.6006 150 -37.7240
151 -37.7320 152 -37.4728 153 -37.4911 154 -37.7382 155 -37.6270
156 -38.3967 157 -38.2042 158 -37.2746 159 -37.4093 160 -36.9509
161 -37.2739 162 -37.3258 163 -37.4098 164 -37.5723 165 -37.4263
166 -38.2708 167 -38.1042 168 -37.2331 169 -37.7058 170 -37.3990
171 -37.4243 172 -37.5957 173 -37.7067 174 -38.0106 175 -37.8458
176 -38.1502 177 -38.2431 178 -37.2431 179 -37.6494 180 -37.3462
181 -37.1862 182 -37.8662 183 -38.0893 184 -38.1752 185 -37.7314
186 -38.3039 187 -38.3382 188 -37.6817 189 -37.7228 190 -37.5778
191 -37.7932 192 -36.8695 193 -37.0335 194 -37.3266 195 -37.5687
196 -39.8249 197 -36.8022
E-fermi : -0.3812 XC(G=0): -7.3708 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6433 2.00000
3 -22.6386 2.00000
4 -22.6011 2.00000
5 -22.5997 2.00000
6 -22.5529 2.00000
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343 -0.6931 2.04990
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346 -0.5163 1.90174
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348 0.6049 -0.00000
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350 0.8722 -0.00000
351 1.0460 -0.00000
352 1.1699 -0.00000
353 1.6244 -0.00000
354 1.6444 -0.00000
355 1.7987 -0.00000
356 1.8216 -0.00000
357 1.8703 -0.00000
358 1.9274 -0.00000
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360 2.1463 -0.00000
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403 5.1271 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 -4.303 0.005 -0.003 8.420 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.398 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.420 -0.008 0.004 -18.609 0.013 -0.004
0.007 0.009 -0.008 8.398 -0.004 0.013 -18.576 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.567
total augmentation occupancy for first ion, spin component: 1
9.149 -4.372 -0.454 -0.027 -0.313 -0.106 -0.003 -0.070
-4.372 2.241 0.287 0.049 0.240 0.067 0.002 0.046
-0.454 0.287 1.888 -0.201 0.248 0.204 -0.039 0.035
-0.027 0.049 -0.201 1.398 0.208 -0.039 0.119 0.027
-0.313 0.240 0.248 0.208 1.531 0.035 0.027 0.131
-0.106 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 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 -3806.54342 79.55041 -3008.10296 -196.50633 2258.57333 1110.83549
Hartree 5998.54173 9647.75305 6498.92433 -308.01209 1151.84221 203.54817
E(xc) -2772.57528 -2774.46553 -2772.28380 0.89379 5.79258 4.86295
Local -10826.55445-18453.48456-12184.60538 529.12053 -3339.37551 -1235.68587
n-local -1260.17801 -1258.81655 -1257.87649 -8.58109 -0.19948 -5.28386
augment 137.08053 139.32946 140.83722 -0.33150 2.30446 0.28973
Kinetic 11610.08347 11703.91924 11664.34144 -11.70046 -79.44366 -73.68620
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8463494 -15.9153829 -18.4665595 4.8828466 -0.5060767 4.8804191
in kB -13.0082730 -10.4317244 -12.1038909 3.2004577 -0.3317075 3.1988666
external PRESSURE = -11.8479628 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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-----------------------------------------------------------------------------------------------
0.825E+01 0.447E+01 0.600E+02 0.195E-13 -.146E-11 0.792E-12 -.828E+01 -.455E+01 -.599E+02 -.527E-02 0.291E-01 -.206E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58406 5.95807 11.86655 0.009679 0.031350 -0.008049
0.27936 6.68799 12.46429 -0.033226 -0.011313 -0.025444
0.36539 7.96327 11.88749 0.023483 0.008481 0.021949
12.75583 8.04852 10.85768 -0.026318 -0.040864 0.006633
1.28824 8.90512 12.32663 -0.038500 -0.034961 -0.028142
2.09938 8.48461 13.37295 0.043317 0.011252 0.027569
2.02763 7.20022 0.46013 -0.029836 -0.023691 -0.031078
1.11904 6.24942 0.01086 0.058313 0.012241 0.048557
2.87979 7.16544 1.67611 -0.008839 -0.012182 -0.006349
2.99324 9.31230 0.74498 -0.011807 -0.052065 -0.005590
3.63665 9.05652 3.10990 0.031578 0.045839 0.045634
4.56972 10.08170 3.25201 -0.031262 -0.038267 -0.011806
4.65201 10.79311 4.44943 0.017294 0.035150 0.026648
3.79756 10.45973 5.49820 -0.042316 -0.064896 -0.049020
2.86958 9.41876 5.36425 0.025263 0.027398 -0.008759
2.78975 8.71906 4.17480 -0.024933 -0.029895 -0.013464
4.43366 12.25991 7.01688 0.005019 -0.100632 -0.035110
5.82167 12.35800 7.04739 -0.002216 0.085787 0.040687
6.43541 0.01829 7.62151 0.019934 -0.087828 -0.047660
5.62410 1.02420 8.14544 -0.024885 0.049220 0.021028
4.23161 0.93283 8.07066 -0.006135 -0.072999 -0.041931
3.62532 13.28038 7.50041 -0.052497 0.089951 0.043259
7.17439 2.04712 9.84057 0.077343 -0.093174 0.047412
7.28935 3.41480 10.41409 0.040681 -0.005902 0.035788
6.32879 4.22807 9.80638 -0.029808 -0.010706 -0.033175
5.64611 3.43236 8.76620 -0.055142 0.043049 -0.057123
6.11847 5.55687 10.15871 0.037868 0.021446 0.042165
6.99208 6.03800 11.12556 -0.036783 0.002860 -0.024509
7.97303 5.23243 11.70859 0.020233 -0.004572 0.027838
8.14873 3.88954 11.39856 -0.036519 -0.017286 -0.031100
8.82362 6.08485 12.56253 0.062432 -0.030583 0.061121
7.18211 7.42944 11.61225 -0.086748 0.072925 -0.034840
9.23956 8.54002 12.55552 -0.015491 0.005642 -0.002940
10.24355 8.47742 0.05612 0.058151 0.054089 0.017167
11.23428 9.44980 0.08473 -0.039636 -0.043134 -0.004510
11.19975 10.50316 12.64645 0.073376 0.058956 -0.001010
10.16405 10.61130 11.72075 -0.055201 -0.048648 -0.022030
9.18279 9.62631 11.66827 0.054719 0.051236 0.002740
12.55080 11.94277 0.42514 0.048369 0.018321 -0.008048
0.41988 12.10463 0.80034 -0.010713 0.013768 0.028650
0.73696 12.50102 2.10502 0.024234 -0.006854 -0.017925
13.17655 12.76808 2.99571 0.002694 0.009925 0.052511
11.84264 12.74628 2.56670 0.009276 -0.014105 -0.040483
11.52485 12.31895 1.29362 -0.028211 0.014112 0.020618
12.52335 12.28405 5.29010 0.095167 0.131898 0.024084
12.57649 12.99987 6.57065 0.027862 0.019167 -0.028955
0.19358 0.48364 6.50475 -0.027572 -0.016285 0.024412
0.67671 0.53711 5.08010 -0.110481 -0.105081 0.045547
0.61179 1.17299 7.63999 0.025277 0.011737 -0.005463
13.31564 0.93493 8.79039 -0.058361 -0.056693 -0.022159
12.15084 0.17066 8.76553 0.039923 0.016001 -0.013231
11.75305 12.85951 7.67555 -0.005389 0.004172 0.018622
11.45518 0.27680 10.05998 0.053061 0.027458 -0.000153
0.04536 1.49357 10.20409 0.001625 -0.023678 0.007059
11.92010 1.44418 12.21780 0.034079 0.000916 -0.003025
10.57057 1.46038 12.61566 -0.027513 -0.018252 -0.032273
10.20534 1.90494 0.41410 0.003960 0.013835 0.028521
11.17743 2.36791 1.30293 -0.052862 0.006211 -0.000222
12.52214 2.33243 0.92786 0.017834 0.012592 0.035491
12.89529 1.86230 13.14256 -0.006047 -0.004023 -0.005222
9.77905 3.36132 3.06256 -0.043209 0.024249 0.053005
8.83008 4.00753 2.26264 0.013901 -0.003862 -0.061055
7.76326 4.69039 2.85329 -0.008032 0.007243 0.042647
7.63347 4.73305 4.24042 -0.042750 0.035102 -0.004575
8.57773 4.07089 5.03788 -0.006293 0.007118 0.046008
9.63808 3.38445 4.45954 0.030475 -0.012751 -0.051205
5.39312 5.36081 5.40637 0.140226 0.143739 0.035218
5.11737 6.50412 6.35371 0.047807 0.015006 -0.011960
6.22787 7.35791 6.34432 -0.033729 -0.018256 0.004418
7.17305 6.86836 5.31508 -0.137594 -0.100947 0.046310
6.37157 8.43787 7.21331 0.023430 0.000816 -0.016721
5.30229 8.64798 8.07296 -0.037403 -0.015237 -0.001508
4.14712 7.86344 8.03247 0.038977 0.017699 -0.016315
4.02519 6.75968 7.18380 -0.045277 -0.002524 0.017947
3.14299 8.48981 8.94170 0.083762 0.049244 -0.013557
5.10404 9.74927 9.04777 -0.146219 -0.117997 -0.036557
3.03509 10.78221 10.01524 0.021369 0.042601 0.015365
1.67088 10.93970 9.74467 0.014021 -0.091564 -0.048463
0.99994 12.10681 10.09541 -0.017027 0.130280 0.036298
1.70142 13.19015 10.63693 -0.011392 -0.104810 -0.043367
3.03124 12.98925 11.02463 0.000037 0.081065 0.027033
3.69094 11.79321 10.74184 -0.011485 -0.079204 -0.049977
1.48321 3.64466 10.05632 -0.006279 0.005325 -0.003225
0.08343 3.06807 10.20777 0.068432 -0.001110 -0.005310
12.55844 3.56065 9.21985 -0.047407 0.035335 -0.056432
12.95367 4.27678 8.14039 0.051934 -0.026849 0.039636
0.89448 4.53077 7.86336 -0.064637 -0.001621 0.007816
1.84955 4.18468 8.75634 0.018818 0.012859 0.005436
11.06399 5.84381 7.92932 -0.012367 0.011541 0.013667
10.85464 6.96998 7.01347 0.000522 -0.000098 0.012638
11.49955 6.68378 5.80120 -0.012724 0.039383 -0.003214
12.28904 5.43926 5.99004 0.045357 -0.019893 -0.044222
11.37167 7.51181 4.68735 0.036712 -0.050592 -0.019896
10.61179 8.65752 4.90175 -0.024527 0.043444 -0.000146
10.08875 8.99098 6.15340 0.016643 -0.046047 0.017910
10.16914 8.15241 7.25423 -0.019315 0.039400 0.010210
9.31030 10.23921 6.02843 -0.022455 0.026739 0.016918
10.07636 9.64218 3.92338 -0.005589 0.006681 -0.024315
8.58754 11.67386 4.14602 -0.017924 0.026013 -0.003257
7.79169 11.56489 3.00012 0.056895 -0.061695 0.041523
6.99627 12.63487 2.59081 -0.044506 0.053380 -0.030696
7.02864 0.35202 3.33784 0.059880 -0.065895 0.028021
7.86916 0.47459 4.45122 -0.044754 0.049447 -0.026813
8.63054 12.88620 4.84951 0.044600 -0.080314 0.019451
5.57755 1.71546 1.94386 0.054050 -0.045279 0.025872
4.38982 2.44486 2.04875 -0.023103 0.014629 0.026366
3.74727 2.85797 0.88359 0.042282 -0.023135 0.008836
4.27410 2.53815 13.09886 -0.064583 0.036957 -0.004546
5.45702 1.80537 13.01825 0.045347 -0.028668 -0.010580
6.12947 1.40022 0.69982 -0.019708 0.006152 0.026072
12.04313 6.85164 10.95262 -0.021552 0.045534 -0.038857
3.37686 8.48329 1.83582 0.009667 0.011362 0.001710
6.18205 2.13423 8.83217 0.005580 0.002346 -0.014178
8.38296 7.42067 12.36339 -0.011357 -0.004193 0.017659
13.35625 12.98177 4.39487 0.003161 0.001229 -0.003002
12.28128 1.02217 10.90334 -0.068545 -0.042876 0.015692
6.70685 5.61277 4.89800 0.015561 0.019865 0.020487
3.74296 9.65819 9.48029 0.007993 0.003560 -0.018041
12.03383 5.00870 7.33668 0.008433 0.006509 0.008995
9.28437 10.55416 4.66588 -0.001358 -0.006303 -0.002259
3.75374 11.08421 6.71782 0.017899 0.056998 0.037007
12.16089 4.83661 12.11246 -0.038667 -0.073479 0.005945
12.50964 8.95514 10.07406 0.014988 -0.026944 0.027591
3.08249 6.23308 2.43948 -0.011840 0.018948 -0.015949
3.29792 10.48547 0.60596 0.024484 0.058117 0.015709
12.22945 11.44848 12.64000 -0.033181 -0.022380 -0.021554
7.75977 1.03143 10.18065 -0.058365 0.095788 -0.023377
4.78927 3.81065 7.97738 0.042625 -0.034614 0.031219
9.74422 5.72223 13.27891 -0.043787 0.030340 -0.033698
6.46716 8.39999 11.40220 0.065442 -0.084855 0.013331
10.92547 2.74456 2.61608 0.046408 -0.018942 -0.050772
11.91695 11.25087 5.04932 -0.055716 -0.096927 -0.022898
1.50341 1.27230 4.57665 0.095973 0.082222 -0.043624
10.31226 13.28600 10.31112 -0.033692 -0.007949 -0.000484
2.24609 3.71427 11.02653 0.011163 0.006117 -0.020037
1.23320 1.00814 10.84075 -0.010468 0.040676 0.001318
4.69574 4.41414 5.11770 -0.119995 -0.144705 -0.043074
8.16598 7.42589 4.87321 0.082656 0.061800 -0.039340
2.00442 8.09185 9.15313 -0.073510 -0.040899 0.006034
5.91547 10.58613 9.38988 0.093353 0.111624 0.045839
6.19946 1.42224 3.14758 -0.049522 0.045192 -0.044827
10.50976 5.63759 9.00768 -0.001165 -0.013474 0.001913
13.04182 4.87516 5.21422 -0.050792 0.040380 0.030391
8.75356 10.85820 6.93277 0.019799 -0.029297 -0.007484
10.21770 9.66068 2.71562 -0.000377 0.001401 0.001321
1.32623 9.91189 11.91854 0.025239 0.029102 0.012656
1.02763 5.26297 0.46632 -0.024174 -0.004089 -0.019411
5.20458 10.35044 2.41069 0.009546 0.013240 0.008684
5.35899 11.61452 4.54459 0.014790 0.011541 0.003498
2.19206 9.20344 6.19068 -0.010717 -0.011093 -0.001839
2.04963 7.92777 4.05867 -0.007303 -0.002244 -0.002127
6.46544 11.55235 6.70208 -0.003847 -0.003036 -0.000399
7.51924 0.07139 7.70771 0.003005 0.028332 0.020918
3.60681 1.71487 8.49569 0.011787 -0.003392 0.001846
2.54682 13.14098 7.49412 0.020017 -0.020838 -0.010611
5.35663 6.17729 9.69009 -0.006699 -0.008150 -0.017037
8.92735 3.28001 11.85701 0.004702 0.013170 0.013535
10.26839 7.66778 0.77703 -0.015415 -0.002103 -0.005123
12.00966 9.40255 0.84740 0.012950 0.018512 -0.004624
10.11714 11.46059 11.04219 0.021491 0.002878 0.003667
8.37986 9.71823 10.93821 -0.006098 -0.019714 -0.001500
1.21632 11.84380 0.10365 0.005520 0.000639 0.002401
1.77918 12.53188 2.42343 0.005819 0.002036 0.015905
11.04519 13.03947 3.24849 -0.003064 0.003395 0.006390
10.48484 12.25135 0.97657 0.015795 -0.000935 -0.007427
1.47534 1.83515 7.60847 0.014561 0.004937 0.001825
10.89026 12.19259 7.70728 -0.015791 -0.012972 -0.003468
9.80369 1.08976 11.93770 -0.002032 -0.000166 0.004252
9.15743 1.86838 0.71116 0.004021 -0.004649 -0.015975
13.28112 2.64945 1.64481 0.004969 0.000391 0.002542
0.48254 1.85598 12.88661 -0.003416 0.001249 0.011605
8.96096 4.04506 1.18387 -0.007316 0.000904 0.016236
7.04575 5.22606 2.22973 0.007235 -0.005754 -0.008223
8.48813 4.11824 6.12590 -0.002842 0.000211 -0.006179
10.38783 2.87809 5.07066 -0.021186 0.016908 -0.000631
7.24653 9.08765 7.22095 -0.007957 0.007268 0.009183
3.12916 6.14315 7.16698 0.000541 -0.006018 -0.009359
1.09662 10.13840 9.28675 -0.006682 0.000468 -0.002009
13.40050 12.10016 9.93588 0.018708 -0.029113 -0.013321
3.59305 0.32082 11.54149 0.002704 -0.009790 -0.004080
4.73083 11.67136 11.03369 -0.008990 0.025062 0.009392
13.22139 3.33327 11.21630 -0.006199 0.006050 0.024489
11.50057 3.39745 9.42317 0.011595 -0.010474 0.015830
1.16725 5.00770 6.92250 0.012890 0.007675 -0.025383
2.90263 4.39777 8.57840 0.007454 -0.000039 -0.017366
11.80843 7.25984 3.71940 -0.026371 0.023948 0.013761
9.71694 8.39999 8.21620 0.020730 -0.026796 -0.022008
7.77394 10.62599 2.44667 -0.018628 0.013646 -0.009644
6.34070 12.52185 1.72805 0.014485 -0.015405 0.006532
7.85215 1.41119 5.00532 0.013344 -0.011104 0.006276
9.26192 12.97893 5.73145 -0.014067 0.014357 -0.004409
3.99931 2.69322 3.03709 0.017196 -0.006507 -0.001541
2.82721 3.44024 0.96020 0.018509 -0.001283 0.007051
5.87667 1.52730 12.05108 -0.010636 0.005598 -0.002917
7.06557 0.84842 0.62329 -0.007302 0.002855 -0.007229
11.25849 6.60277 10.34120 0.011398 -0.016323 0.017662
3.75457 2.86606 12.19963 0.012448 -0.016073 0.011376
-----------------------------------------------------------------------------------
total drift: -0.032728 -0.054670 0.035981
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4835578716 eV
energy without entropy= -1428.5338277067 energy(sigma->0) = -1428.50031448
d Force = 0.5411945E-02[-0.526E-02, 0.161E-01] d Energy = 0.5445540E-02-0.336E-04
d Force = 0.6151960E+01[ 0.608E+01, 0.622E+01] d Ewald = 0.6151962E+01-0.175E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005446 1 .order -0.005412 -0.016084 0.005260
(g-gl).g = 0.191E-01 g.g = 0.191E-01 gl.gl = 0.637E-01
g(Force) = 0.191E-01 g(Stress)= 0.000E+00 ortho = 0.286E-04
gamma = 0.29949
trial = 0.84147
opt step = 0.63409 (harmonic = 0.63409) maximal distance =0.00282706
next E = -1428.484172 (d E = -0.00606)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.4427067E-03 (-0.1064940E-01)
number of electron 692.0000046 magnetization
augmentation part 29.5107844 magnetization
free energy = -0.142848400198E+04 energy without entropy= -0.142853399252E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.2293479E-03 (-0.3125945E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5103721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7725
0.7725
free energy = -0.142848423133E+04 energy without entropy= -0.142853430627E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.3991598E-04 (-0.1152040E-04)
number of electron 692.0000046 magnetization
augmentation part 29.5107419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2311
0.9641 1.4981
free energy = -0.142848419142E+04 energy without entropy= -0.142853428466E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.6398070E-05 (-0.1005497E-04)
number of electron 692.0000046 magnetization
augmentation part 29.5107866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3213
2.1858 0.8891 0.8891
free energy = -0.142848418502E+04 energy without entropy= -0.142853431830E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 564
total energy-change (2. order) :-0.4726462E-07 (-0.1393281E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5107866 magnetization
free energy = -0.142848418507E+04 energy without entropy= -0.142853433366E+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 -57.1243 2 -55.2104 3 -55.2307 4 -57.1509 5 -55.0718
6 -55.2752 7 -55.2923 8 -55.1778 9 -57.2141 10 -57.2357
11 -55.3136 12 -54.3991 13 -54.2802 14 -55.8304 15 -54.3334
16 -54.4514 17 -55.6555 18 -54.2399 19 -54.3390 20 -55.3827
21 -54.3926 22 -54.2298 23 -57.4028 24 -55.5151 25 -55.5123
26 -57.4489 27 -55.4172 28 -55.5222 29 -55.4868 30 -55.3374
31 -57.3852 32 -57.4324 33 -55.3087 34 -54.1092 35 -54.0655
36 -55.4226 37 -53.8698 38 -54.1325 39 -55.5672 40 -54.1326
41 -54.3001 42 -55.2500 43 -54.2624 44 -54.1218 45 -57.2962
46 -55.3202 47 -55.4009 48 -57.2878 49 -55.2664 50 -55.4734
51 -55.2426 52 -55.1863 53 -56.9334 54 -57.4886 55 -55.3648
56 -54.1973 57 -54.2847 58 -55.6923 59 -54.1714 60 -54.2658
61 -55.9728 62 -54.3748 63 -54.5522 64 -55.3973 65 -54.6577
66 -54.5020 67 -57.2055 68 -55.3784 69 -55.3792 70 -57.2699
71 -55.2166 72 -55.3237 73 -55.3694 74 -55.2975 75 -57.3088
76 -57.1646 77 -55.2962 78 -54.1546 79 -54.2106 80 -55.7392
81 -54.1227 82 -54.1770 83 -56.4343 84 -55.0191 85 -55.0181
86 -56.0348 87 -55.1724 88 -54.6094 89 -57.8594 90 -55.5886
91 -55.5963 92 -57.7087 93 -55.4021 94 -55.4318 95 -55.4124
96 -55.3913 97 -57.3373 98 -57.2832 99 -55.4408 100 -54.5330
101 -54.4206 102 -55.8534 103 -54.3026 104 -54.5112 105 -55.4581
106 -53.7869 107 -53.8477 108 -53.6498 109 -53.9760 110 -54.0424
111 -70.2492 112 -70.5911 113 -70.8963 114 -70.8628 115 -70.6695
116 -70.5539 117 -70.5696 118 -70.6706 119 -71.1783 120 -70.7822
121 -77.2323 122 -75.8218 123 -75.7979 124 -75.9163 125 -75.9799
126 -76.8545 127 -76.0734 128 -76.1718 129 -76.1298 130 -76.1356
131 -77.2912 132 -76.0826 133 -75.9279 134 -75.5182 135 -75.7413
136 -77.1740 137 -75.8410 138 -76.0090 139 -75.9954 140 -75.8772
141 -77.1175 142 -76.6794 143 -76.4262 144 -76.0481 145 -75.9708
146 -37.9431 147 -38.0876 148 -37.5946 149 -37.6021 150 -37.7252
151 -37.7345 152 -37.4702 153 -37.4900 154 -37.7363 155 -37.6278
156 -38.3943 157 -38.2019 158 -37.2751 159 -37.4095 160 -36.9505
161 -37.2741 162 -37.3262 163 -37.4108 164 -37.5717 165 -37.4281
166 -38.2734 167 -38.1057 168 -37.2340 169 -37.7064 170 -37.3993
171 -37.4244 172 -37.5966 173 -37.7057 174 -38.0109 175 -37.8457
176 -38.1529 177 -38.2453 178 -37.2443 179 -37.6521 180 -37.3478
181 -37.1859 182 -37.8641 183 -38.0916 184 -38.1743 185 -37.7317
186 -38.3049 187 -38.3398 188 -37.6825 189 -37.7239 190 -37.5786
191 -37.7945 192 -36.8693 193 -37.0324 194 -37.3259 195 -37.5673
196 -39.8294 197 -36.8023
E-fermi : -0.3815 XC(G=0): -7.3708 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9673 2.00000
2 -22.6432 2.00000
3 -22.6376 2.00000
4 -22.6008 2.00000
5 -22.5982 2.00000
6 -22.5548 2.00000
7 -22.5284 2.00000
8 -22.5180 2.00000
9 -22.4405 2.00000
10 -22.4332 2.00000
11 -22.3900 2.00000
12 -22.3747 2.00000
13 -22.3388 2.00000
14 -22.2887 2.00000
15 -22.2058 2.00000
16 -22.0685 2.00000
17 -22.0577 2.00000
18 -21.9587 2.00000
19 -21.9302 2.00000
20 -21.8794 2.00000
21 -21.8697 2.00000
22 -21.8643 2.00000
23 -21.7850 2.00000
24 -21.7213 2.00000
25 -21.4749 2.00000
26 -20.2512 2.00000
27 -19.9430 2.00000
28 -19.8864 2.00000
29 -19.8426 2.00000
30 -19.7579 2.00000
31 -19.7206 2.00000
32 -19.7128 2.00000
33 -19.6613 2.00000
34 -19.6169 2.00000
35 -19.3641 2.00000
36 -18.1344 2.00000
37 -18.0913 2.00000
38 -17.9558 2.00000
39 -17.9033 2.00000
40 -17.7310 2.00000
41 -17.2590 2.00000
42 -17.1097 2.00000
43 -17.0952 2.00000
44 -16.9526 2.00000
45 -16.8851 2.00000
46 -16.8261 2.00000
47 -16.7408 2.00000
48 -16.6701 2.00000
49 -16.5774 2.00000
50 -16.3849 2.00000
51 -16.0003 2.00000
52 -15.9372 2.00000
53 -15.8365 2.00000
54 -15.7328 2.00000
55 -15.5987 2.00000
56 -15.3429 2.00000
57 -15.2432 2.00000
58 -15.2416 2.00000
59 -15.0397 2.00000
60 -14.9887 2.00000
61 -14.9695 2.00000
62 -14.7610 2.00000
63 -14.7295 2.00000
64 -14.7014 2.00000
65 -14.3994 2.00000
66 -14.3104 2.00000
67 -14.2664 2.00000
68 -14.1934 2.00000
69 -14.1730 2.00000
70 -14.1551 2.00000
71 -14.0635 2.00000
72 -14.0133 2.00000
73 -13.9721 2.00000
74 -13.9440 2.00000
75 -13.9119 2.00000
76 -13.8553 2.00000
77 -13.6913 2.00000
78 -13.6280 2.00000
79 -13.4707 2.00000
80 -13.3682 2.00000
81 -13.0219 2.00000
82 -12.8984 2.00000
83 -12.8568 2.00000
84 -12.7802 2.00000
85 -12.6395 2.00000
86 -12.5466 2.00000
87 -12.5170 2.00000
88 -12.4871 2.00000
89 -12.4245 2.00000
90 -12.2636 2.00000
91 -12.1497 2.00000
92 -11.9762 2.00000
93 -11.9653 2.00000
94 -11.7235 2.00000
95 -11.6627 2.00000
96 -11.5973 2.00000
97 -11.4374 2.00000
98 -11.4240 2.00000
99 -11.3023 2.00000
100 -11.1988 2.00000
101 -11.1485 2.00000
102 -11.0488 2.00000
103 -11.0191 2.00000
104 -10.9667 2.00000
105 -10.9501 2.00000
106 -10.8763 2.00000
107 -10.8091 2.00000
108 -10.6698 2.00000
109 -10.6326 2.00000
110 -10.5480 2.00000
111 -10.5222 2.00000
112 -10.5118 2.00000
113 -10.4004 2.00000
114 -10.3568 2.00000
115 -10.3108 2.00000
116 -10.2441 2.00000
117 -10.2403 2.00000
118 -10.1842 2.00000
119 -10.1643 2.00000
120 -10.0820 2.00000
121 -10.0326 2.00000
122 -9.9845 2.00000
123 -9.8990 2.00000
124 -9.7785 2.00000
125 -9.6892 2.00000
126 -9.5463 2.00000
127 -9.4463 2.00000
128 -9.3959 2.00000
129 -9.3052 2.00000
130 -9.1994 2.00000
131 -9.1479 2.00000
132 -9.0939 2.00000
133 -9.0706 2.00000
134 -9.0199 2.00000
135 -8.9293 2.00000
136 -8.8407 2.00000
137 -8.7977 2.00000
138 -8.7796 2.00000
139 -8.7711 2.00000
140 -8.6876 2.00000
141 -8.6736 2.00000
142 -8.4459 2.00000
143 -8.3778 2.00000
144 -8.3255 2.00000
145 -8.2640 2.00000
146 -8.1194 2.00000
147 -8.0833 2.00000
148 -8.0650 2.00000
149 -7.9941 2.00000
150 -7.8770 2.00000
151 -7.8423 2.00000
152 -7.8247 2.00000
153 -7.7757 2.00000
154 -7.7579 2.00000
155 -7.6883 2.00000
156 -7.6489 2.00000
157 -7.6060 2.00000
158 -7.5542 2.00000
159 -7.5066 2.00000
160 -7.4007 2.00000
161 -7.3694 2.00000
162 -7.3229 2.00000
163 -7.2755 2.00000
164 -7.1945 2.00000
165 -7.1723 2.00000
166 -7.1353 2.00000
167 -7.1210 2.00000
168 -7.1027 2.00000
169 -7.0961 2.00000
170 -7.0713 2.00000
171 -7.0339 2.00000
172 -7.0108 2.00000
173 -7.0017 2.00000
174 -6.9813 2.00000
175 -6.9399 2.00000
176 -6.9123 2.00000
177 -6.8910 2.00000
178 -6.8688 2.00000
179 -6.8333 2.00000
180 -6.8023 2.00000
181 -6.7901 2.00000
182 -6.7724 2.00000
183 -6.7282 2.00000
184 -6.7172 2.00000
185 -6.6671 2.00000
186 -6.6609 2.00000
187 -6.6343 2.00000
188 -6.6163 2.00000
189 -6.5666 2.00000
190 -6.5474 2.00000
191 -6.4989 2.00000
192 -6.4527 2.00000
193 -6.4333 2.00000
194 -6.4131 2.00000
195 -6.3745 2.00000
196 -6.3547 2.00000
197 -6.3539 2.00000
198 -6.3314 2.00000
199 -6.3105 2.00000
200 -6.2700 2.00000
201 -6.2449 2.00000
202 -6.2044 2.00000
203 -6.1758 2.00000
204 -6.1608 2.00000
205 -6.1245 2.00000
206 -6.1032 2.00000
207 -6.0788 2.00000
208 -6.0730 2.00000
209 -6.0282 2.00000
210 -6.0032 2.00000
211 -5.9832 2.00000
212 -5.9701 2.00000
213 -5.9296 2.00000
214 -5.9226 2.00000
215 -5.8955 2.00000
216 -5.8805 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 -3806.76149 78.80301 -3005.63427 -195.77586 2260.25041 1110.35286
Hartree 5998.42235 9647.65740 6500.44665 -308.30691 1152.69175 203.30113
E(xc) -2772.59172 -2774.48336 -2772.29536 0.89291 5.79430 4.86226
Local -10826.22460-18452.76243-12188.45160 528.99626 -3341.75662 -1234.95091
n-local -1260.21045 -1258.84420 -1257.89499 -8.64652 -0.19963 -5.28725
augment 137.08006 139.32878 140.83340 -0.32865 2.30395 0.28624
Kinetic 11610.27668 11704.15467 11664.21129 -11.13950 -79.50914 -73.64830
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7100849 -15.8470517 -18.4858029 5.6917185 -0.4249709 4.9160276
in kB -12.9189586 -10.3869367 -12.1165040 3.7306321 -0.2785468 3.2222061
external PRESSURE = -11.8074664 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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0.657E+01 -.261E+02 -.575E+02 -.829E+01 0.277E+02 0.627E+02 0.172E+01 -.166E+01 -.518E+01 -.540E-04 -.659E-04 -.200E-04
0.732E+02 0.116E+02 0.520E-01 -.790E+02 -.124E+02 0.109E+01 0.573E+01 0.783E+00 -.112E+01 0.652E-04 -.574E-04 -.865E-04
-.336E+02 -.269E+02 0.653E+02 0.352E+02 0.294E+02 -.705E+02 -.152E+01 -.249E+01 0.516E+01 -.234E-03 -.133E-03 0.690E-04
-.414E+02 -.185E+02 0.138E+02 0.472E+02 0.195E+02 -.148E+02 -.577E+01 -.110E+01 0.977E+00 -.662E-04 -.142E-04 0.970E-04
-.409E+02 0.216E+02 0.633E+02 0.432E+02 -.230E+02 -.685E+02 -.234E+01 0.136E+01 0.522E+01 -.151E-04 -.365E-04 -.162E-03
0.242E+02 -.179E+02 -.569E+02 -.266E+02 0.193E+02 0.621E+02 0.241E+01 -.139E+01 -.520E+01 -.415E-04 0.476E-05 0.753E-04
0.226E+02 0.497E+02 0.549E+02 -.227E+02 -.547E+02 -.579E+02 0.291E-01 0.504E+01 0.300E+01 0.206E-03 0.119E-03 0.277E-04
0.379E+02 0.213E+02 0.614E+02 -.414E+02 -.220E+02 -.660E+02 0.352E+01 0.613E+00 0.463E+01 0.174E-03 0.219E-03 0.568E-04
-.417E-02 -.461E+02 -.371E+02 -.110E+00 0.512E+02 0.401E+02 0.128E+00 -.506E+01 -.294E+01 0.111E-03 -.776E-04 -.280E-03
-.276E+02 -.339E+02 -.467E+02 0.309E+02 0.344E+02 0.514E+02 -.334E+01 -.480E+00 -.477E+01 0.885E-04 -.286E-05 -.200E-03
0.379E+02 -.160E+02 -.444E+02 -.400E+02 0.174E+02 0.498E+02 0.210E+01 -.136E+01 -.533E+01 0.141E-03 -.153E-03 -.906E-04
0.439E+02 -.295E+02 -.179E+02 -.487E+02 0.325E+02 0.183E+02 0.483E+01 -.309E+01 -.425E+00 0.161E-05 -.480E-04 0.734E-05
-.145E+02 0.260E+02 0.247E+02 0.167E+02 -.275E+02 -.298E+02 -.222E+01 0.151E+01 0.506E+01 0.216E-03 -.662E-04 -.218E-04
-.397E+02 0.359E+02 0.208E+02 0.447E+02 -.388E+02 -.213E+02 -.494E+01 0.293E+01 0.464E+00 0.117E-03 -.157E-04 0.202E-03
0.562E+02 0.225E+01 0.316E+02 -.618E+02 -.408E+01 -.359E+02 0.558E+01 0.181E+01 0.432E+01 0.288E-04 0.152E-03 0.420E-04
0.948E+01 -.184E+02 0.176E+02 -.124E+02 0.202E+02 -.224E+02 0.290E+01 -.184E+01 0.484E+01 -.101E-04 0.236E-04 0.108E-03
-----------------------------------------------------------------------------------------------
0.827E+01 0.446E+01 0.600E+02 -.120E-11 -.362E-12 0.593E-12 -.829E+01 -.452E+01 -.600E+02 -.104E-01 -.231E-02 0.508E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58452 5.95875 11.86663 -0.004578 0.003447 -0.005079
0.27957 6.68808 12.46450 -0.031382 -0.010099 -0.025141
0.36514 7.96307 11.88736 0.024998 0.013157 0.019810
12.75555 8.04852 10.85739 -0.013555 -0.033795 0.012587
1.28775 8.90478 12.32634 -0.023194 -0.022486 -0.018265
2.09906 8.48457 13.37289 0.040498 0.009592 0.023545
2.02767 7.20036 0.46034 -0.026047 -0.023644 -0.028679
1.11953 6.24970 0.01124 0.039320 0.005848 0.032553
2.87981 7.16532 1.67632 -0.007612 -0.003413 -0.011693
2.99286 9.31177 0.74477 0.000531 -0.021879 -0.000545
3.63665 9.05653 3.10989 0.027468 0.038398 0.035819
4.56944 10.08137 3.25193 -0.021415 -0.027247 -0.009441
4.65164 10.79263 4.44935 0.021937 0.038366 0.023521
3.79755 10.45957 5.49816 -0.035109 -0.050388 -0.037445
2.86984 9.41902 5.36422 0.017107 0.019445 -0.004370
2.79013 8.71946 4.17484 -0.028090 -0.032672 -0.012949
4.43377 12.25985 7.01687 0.005163 -0.081067 -0.028972
5.82190 12.35772 7.04729 -0.007870 0.076646 0.036085
6.43534 0.01786 7.62130 0.017228 -0.064978 -0.035594
5.62393 1.02417 8.14553 -0.019054 0.043090 0.016713
4.23130 0.93306 8.07079 0.002841 -0.065512 -0.037466
3.62528 13.28074 7.50065 -0.041337 0.068636 0.031346
7.17495 2.04623 9.84088 0.041947 -0.043202 0.026696
7.28946 3.41449 10.41400 0.032817 0.000939 0.032512
6.32861 4.22824 9.80633 -0.021499 -0.010236 -0.026334
5.64559 3.43286 8.76590 -0.026873 0.020913 -0.033407
6.11839 5.55744 10.15884 0.034991 0.005023 0.033413
6.99210 6.03841 11.12563 -0.032444 -0.004778 -0.022943
7.97325 5.23233 11.70859 0.013397 -0.002869 0.022718
8.14889 3.88909 11.39849 -0.035173 -0.003730 -0.026199
8.82418 6.08447 12.56270 0.031006 -0.013126 0.039422
7.18155 7.43033 11.61187 -0.048231 0.028690 -0.016469
9.23970 8.54009 12.55539 -0.016578 0.000588 -0.000738
10.24371 8.47741 0.05616 0.045583 0.044496 0.013535
11.23416 9.44955 0.08481 -0.031548 -0.032115 -0.005094
11.19955 10.50304 12.64657 0.061736 0.049612 -0.002670
10.16379 10.61124 11.72071 -0.040941 -0.039178 -0.017272
9.18289 9.62651 11.66823 0.043536 0.038922 0.003223
12.55075 11.94251 0.42507 0.039417 0.018111 -0.007676
0.41981 12.10454 0.80012 -0.007714 0.013313 0.028313
0.73689 12.50100 2.10482 0.020681 -0.005634 -0.012363
13.17653 12.76811 2.99577 0.000567 0.007039 0.039392
11.84249 12.74630 2.56674 0.010750 -0.012038 -0.033930
11.52474 12.31895 1.29370 -0.020807 0.011737 0.017024
12.52420 12.28490 5.29029 0.049527 0.072824 0.012239
12.57671 13.00000 6.57072 0.019499 0.013738 -0.024739
0.19333 0.48339 6.50490 -0.018590 -0.009800 0.014949
0.67581 0.53626 5.08032 -0.057716 -0.055824 0.024057
0.61122 1.17271 7.63990 0.032939 0.015983 -0.002843
13.31529 0.93473 8.79016 -0.040743 -0.040885 -0.011722
12.15101 0.17083 8.76543 0.030513 0.011553 -0.007837
11.75349 12.85987 7.67564 -0.015423 -0.005783 0.012965
11.45600 0.27725 10.05995 0.015107 0.008776 0.002992
0.04498 1.49347 10.20390 0.010081 -0.016431 0.009103
11.92018 1.44421 12.21778 0.026713 0.000489 -0.001789
10.57076 1.46045 12.61579 -0.025595 -0.016158 -0.027915
10.20542 1.90499 0.41428 0.002071 0.010356 0.020040
11.17735 2.36781 1.30290 -0.041158 0.005943 0.000040
12.52197 2.33232 0.92767 0.018212 0.011966 0.032718
12.89525 1.86226 13.14243 -0.004429 -0.003551 -0.003471
9.77922 3.36113 3.06267 -0.036780 0.021812 0.042224
8.83012 4.00747 2.26246 0.010827 -0.002225 -0.045676
7.76295 4.69051 2.85315 -0.001201 0.003221 0.038612
7.63320 4.73311 4.24038 -0.027294 0.024867 -0.006342
8.57778 4.07074 5.03799 -0.006451 0.008891 0.035176
9.63852 3.38409 4.45963 0.016088 -0.003676 -0.044382
5.39399 5.36193 5.40640 0.081044 0.074742 0.021889
5.11749 6.50447 6.35387 0.039561 0.006908 -0.013707
6.22768 7.35778 6.34435 -0.025231 -0.013595 0.002711
7.17218 6.86777 5.31523 -0.077833 -0.059903 0.029095
6.37137 8.43744 7.21314 0.026550 0.010877 -0.010708
5.30229 8.64773 8.07277 -0.033359 -0.008739 0.003854
4.14748 7.86355 8.03260 0.026068 0.013404 -0.014605
4.02547 6.76013 7.18407 -0.044918 -0.012731 0.009403
3.14381 8.49025 8.94181 0.039431 0.026202 -0.010138
5.10326 9.74834 9.04763 -0.087659 -0.060837 -0.019691
3.03520 10.78211 10.01554 0.016485 0.038653 0.009097
1.67104 10.93991 9.74494 0.008423 -0.079869 -0.043916
0.99983 12.10737 10.09568 -0.010459 0.095882 0.025147
1.70126 13.19002 10.63709 -0.007555 -0.082584 -0.038375
3.03112 12.98903 11.02453 0.001757 0.071343 0.023807
3.69104 11.79282 10.74181 -0.011023 -0.059143 -0.040741
1.48308 3.64424 10.05630 -0.001871 0.011329 -0.000488
0.08362 3.06800 10.20767 0.049534 0.000193 -0.001759
12.55845 3.56102 9.21974 -0.036441 0.021723 -0.043309
12.95400 4.27656 8.14034 0.033837 -0.018328 0.033482
0.89433 4.53060 7.86358 -0.049869 0.003274 -0.001459
1.84941 4.18456 8.75655 0.021310 0.011150 0.002597
11.06381 5.84385 7.92924 -0.006332 0.007634 0.013478
10.85430 6.97008 7.01351 0.008909 -0.004092 0.007728
11.49955 6.68357 5.80127 -0.009893 0.034639 -0.003340
12.28949 5.43865 5.98983 0.020584 0.001477 -0.024799
11.37197 7.51129 4.68727 0.024271 -0.032198 -0.014187
10.61194 8.65739 4.90176 -0.023366 0.038311 0.000871
10.08867 8.99102 6.15344 0.014332 -0.036655 0.012706
10.16895 8.15281 7.25442 -0.012612 0.025254 0.004331
9.31004 10.23967 6.02865 -0.009572 0.008607 0.004029
10.07644 9.64215 3.92330 -0.005790 0.005401 -0.016247
8.58752 11.67390 4.14606 -0.014480 0.020069 -0.004413
7.79189 11.56476 3.00021 0.042241 -0.047981 0.031864
6.99616 12.63502 2.59073 -0.034988 0.041571 -0.023574
7.02864 0.35203 3.33791 0.048045 -0.053355 0.021385
7.86911 0.47469 4.45111 -0.036561 0.039881 -0.020184
8.63067 12.88602 4.84949 0.034334 -0.061859 0.016682
5.57760 1.71558 1.94386 0.042994 -0.038514 0.018362
4.38947 2.44507 2.04874 -0.013765 0.008881 0.021185
3.74682 2.85822 0.88354 0.042750 -0.023569 0.006357
4.27385 2.53833 13.09873 -0.047207 0.026527 -0.000238
5.45726 1.80526 13.01818 0.032762 -0.021140 -0.006539
6.12992 1.40000 0.69990 -0.025796 0.010194 0.019620
12.04337 6.85220 10.95236 -0.021661 0.024573 -0.025567
3.37686 8.48312 1.83583 0.006697 0.011172 -0.000225
6.18185 2.13416 8.83239 0.007914 0.002224 -0.015603
8.38312 7.42080 12.36301 -0.010856 -0.005167 0.021009
13.35626 12.98180 4.39480 0.002983 0.000734 -0.000538
12.28106 1.02229 10.90334 -0.048705 -0.034946 0.012576
6.70670 5.61315 4.89764 0.013781 0.008545 0.023186
3.74311 9.65810 9.48053 0.004417 0.002476 -0.019918
12.03390 5.00831 7.33652 0.005009 0.012853 0.010069
9.28435 10.55421 4.66594 -0.000764 -0.005768 -0.002639
3.75421 11.08457 6.71786 0.005435 0.038773 0.028894
12.16133 4.83702 12.11263 -0.034580 -0.055434 -0.000285
12.50940 8.95516 10.07389 0.014726 -0.017953 0.021571
3.08268 6.23306 2.43958 -0.012090 0.011446 -0.011196
3.29774 10.48516 0.60575 0.019871 0.041903 0.017023
12.22888 11.44774 12.64007 -0.015181 -0.003406 -0.016189
7.76016 1.03098 10.18078 -0.045900 0.070884 -0.016871
4.78895 3.81111 7.97726 0.034346 -0.033492 0.022108
9.74438 5.72171 13.27905 -0.031189 0.030727 -0.024281
6.46670 8.40040 11.40213 0.051023 -0.061889 0.009179
10.92614 2.74412 2.61604 0.022440 -0.005839 -0.039022
11.91729 11.25146 5.04932 -0.041999 -0.073538 -0.014733
1.50288 1.27182 4.57662 0.073679 0.063088 -0.027069
10.31295 13.28628 10.31120 -0.029770 -0.007045 -0.003709
2.24579 3.71426 11.02667 0.013196 0.004779 -0.019589
1.23274 1.00827 10.84072 -0.000294 0.029777 0.001666
4.69630 4.41447 5.11776 -0.092317 -0.103583 -0.029954
8.16570 7.42529 4.87317 0.058241 0.052864 -0.024959
2.00488 8.09232 9.15321 -0.056674 -0.037236 0.001457
5.91516 10.58574 9.38971 0.066816 0.081885 0.033471
6.19910 1.42282 3.14751 -0.032384 0.025518 -0.032457
10.50967 5.63791 9.00771 0.001588 -0.016079 -0.000936
13.04218 4.87484 5.21415 -0.040132 0.032615 0.018907
8.75331 10.85855 6.93285 0.017008 -0.025629 -0.002498
10.21775 9.66060 2.71555 -0.001298 0.002568 0.001729
1.32596 9.91165 11.91837 0.024452 0.027073 0.012667
1.02791 5.26332 0.46637 -0.023783 -0.009698 -0.015873
5.20425 10.35016 2.41085 0.014001 0.015461 0.003159
5.35833 11.61390 4.54455 0.022637 0.019477 0.003347
2.19242 9.20369 6.19050 -0.015297 -0.013377 0.002427
2.05035 7.92843 4.05873 -0.018189 -0.012922 -0.002461
6.46594 11.55193 6.70189 -0.011011 0.003859 0.002522
7.51919 0.07096 7.70739 0.002633 0.029898 0.021866
3.60633 1.71525 8.49584 0.016612 -0.008170 -0.000417
2.54699 13.14136 7.49429 0.012915 -0.023058 -0.011421
5.35614 6.17777 9.68992 0.002894 -0.014458 -0.010587
8.92778 3.27948 11.85713 -0.003252 0.019140 0.008808
10.26867 7.66786 0.77714 -0.017121 -0.003983 -0.005264
12.00951 9.40226 0.84753 0.013522 0.019444 -0.005279
10.11678 11.46047 11.04213 0.023196 0.005298 0.003301
8.37994 9.71854 10.93823 -0.007218 -0.020793 -0.002322
1.21646 11.84375 0.10347 0.002198 0.001152 0.004785
1.77913 12.53184 2.42328 0.004860 0.002211 0.014881
11.04492 13.03954 3.24870 0.002346 0.001342 0.001395
10.48480 12.25138 0.97674 0.013377 -0.001363 -0.008800
1.47451 1.83457 7.60848 0.025523 0.013719 0.001133
10.89091 12.19310 7.70728 -0.023336 -0.018731 -0.002809
9.80406 1.08993 11.93794 -0.007679 -0.003083 -0.000463
9.15766 1.86848 0.71134 -0.001448 -0.005460 -0.015502
13.28078 2.64935 1.64454 0.009650 0.001889 0.006467
0.48239 1.85595 12.88646 0.000260 0.001509 0.011495
8.96102 4.04508 1.18369 -0.006964 0.000250 0.017304
7.04522 5.22647 2.22954 0.015490 -0.011975 -0.002875
8.48814 4.11827 6.12607 -0.002198 -0.000430 -0.009364
10.38840 2.87766 5.07091 -0.027018 0.020889 -0.005108
7.24595 9.08710 7.22086 0.003360 0.014733 0.008685
3.12984 6.14365 7.16706 -0.010801 -0.012885 -0.008796
1.09705 10.13873 9.28698 -0.011899 -0.004182 -0.004872
13.40057 12.10054 9.93611 0.013092 -0.029678 -0.014594
3.59261 0.32050 11.54124 0.009149 -0.003021 0.000622
4.73096 11.67099 11.03357 -0.008989 0.026069 0.009611
13.22128 3.33334 11.21634 -0.002882 0.003424 0.018176
11.50083 3.39760 9.42287 0.003867 -0.010937 0.017674
1.16707 5.00768 6.92263 0.013452 0.006215 -0.021431
2.90244 4.39773 8.57864 0.008118 0.000656 -0.017538
11.80870 7.25963 3.71927 -0.025555 0.022589 0.013692
9.71674 8.40025 8.21631 0.019628 -0.025458 -0.019373
7.77420 10.62583 2.44683 -0.019137 0.014119 -0.010056
6.34053 12.52210 1.72803 0.014738 -0.016615 0.006281
7.85194 1.41129 5.00517 0.014320 -0.011204 0.007192
9.26201 12.97871 5.73138 -0.013063 0.015163 -0.002881
3.99903 2.69333 3.03722 0.018670 -0.007283 -0.004360
2.82647 3.44057 0.96017 0.027226 -0.006719 0.005857
5.87697 1.52713 12.05084 -0.014443 0.007842 0.003226
7.06631 0.84798 0.62329 -0.018665 0.009926 -0.005465
11.25884 6.60315 10.34136 0.002669 -0.019711 0.011040
3.75433 2.86633 12.19946 0.014420 -0.017592 0.012533
-----------------------------------------------------------------------------------
total drift: -0.032372 -0.053562 0.038878
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4841850656 eV
energy without entropy= -1428.5343336587 energy(sigma->0) = -1428.50090126
d Force = 0.6395744E-03[-0.172E-04, 0.130E-02] d Energy = 0.6271940E-03 0.124E-04
d Force =-0.1503184E+01[-0.151E+01,-0.150E+01] d Ewald =-0.1503184E+01 0.173E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.1090797E-02 (-0.9422698E-01)
number of electron 692.0000041 magnetization
augmentation part 29.5065050 magnetization
free energy = -0.142848527582E+04 energy without entropy= -0.142853570659E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) :-0.1869689E-02 (-0.2696268E-02)
number of electron 692.0000041 magnetization
augmentation part 29.5066248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8716
0.8716
free energy = -0.142848714550E+04 energy without entropy= -0.142853683847E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.2883508E-03 (-0.9626551E-04)
number of electron 692.0000041 magnetization
augmentation part 29.5058791 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2573
0.9427 1.5720
free energy = -0.142848685715E+04 energy without entropy= -0.142853664008E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.1337191E-04 (-0.7193185E-04)
number of electron 692.0000041 magnetization
augmentation part 29.5053707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2185
2.0475 0.8040 0.8040
free energy = -0.142848684378E+04 energy without entropy= -0.142853617020E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.1620792E-05 (-0.1606342E-04)
number of electron 692.0000041 magnetization
augmentation part 29.5058384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2170
2.2859 0.9712 0.9712 0.6395
free energy = -0.142848684540E+04 energy without entropy= -0.142853620877E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 868
total energy-change (2. order) : 0.1605142E-05 (-0.3680195E-05)
number of electron 692.0000041 magnetization
augmentation part 29.5058384 magnetization
free energy = -0.142848684380E+04 energy without entropy= -0.142853608261E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1250 2 -55.2137 3 -55.2330 4 -57.1522 5 -55.0750
6 -55.2783 7 -55.2944 8 -55.1799 9 -57.2166 10 -57.2367
11 -55.3232 12 -54.4078 13 -54.2908 14 -55.8379 15 -54.3435
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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 -3808.03098 77.36453 -3008.74406 -190.26004 2258.86047 1114.59225
Hartree 5997.95896 9646.54346 6496.63637 -306.14158 1150.92547 204.61061
E(xc) -2772.50158 -2774.39184 -2772.20482 0.92087 5.79787 4.87230
Local -10824.93986-18450.54949-12181.17235 521.92927 -3338.46306 -1239.78247
n-local -1260.01663 -1258.64662 -1257.82171 -8.32028 -0.17569 -5.29059
augment 137.07817 139.32568 140.82625 -0.34742 2.30411 0.27657
Kinetic 11609.57850 11703.47536 11663.96636 -13.68487 -79.79398 -74.00195
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.5743423 -16.5798371 -18.2148746 4.0959344 -0.5448264 5.2767140
in kB -13.4854354 -10.8672403 -11.9389243 2.6846767 -0.3571060 3.4586178
external PRESSURE = -12.0972000 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.40
direct lattice vectors reciprocal lattice vectors
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length of vectors
13.470781306 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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0.652E+02 0.123E+02 -.857E+01 -.708E+02 -.125E+02 0.101E+02 0.556E+01 0.223E+00 -.156E+01 -.440E-03 0.306E-03 0.255E-03
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-----------------------------------------------------------------------------------------------
0.832E+01 0.438E+01 0.603E+02 0.821E-12 0.274E-12 0.455E-12 -.836E+01 -.443E+01 -.602E+02 0.182E-01 -.352E-02 -.937E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58349 5.95743 11.86637 -0.017821 -0.007651 -0.007621
0.27855 6.68771 12.46360 0.019217 -0.016450 0.025786
0.36612 7.96371 11.88800 -0.035119 -0.047412 -0.003465
12.75587 8.04788 10.85822 -0.023808 -0.014049 -0.006071
1.28833 8.90506 12.32659 0.010994 0.002336 0.004462
2.10047 8.48483 13.37345 -0.005999 -0.000257 -0.022143
2.02710 7.19963 0.45938 0.023718 0.025574 0.006413
1.11926 6.24923 0.01106 -0.002582 -0.006419 -0.002536
2.87964 7.16549 1.67568 -0.011814 -0.015472 -0.003066
2.99366 9.31245 0.74520 0.011240 0.004068 -0.001070
3.63715 9.05723 3.11057 -0.024214 -0.015329 0.018131
4.56962 10.08155 3.25191 0.018687 0.030851 0.022556
4.65281 10.79433 4.44996 -0.016310 -0.018558 -0.008090
3.79691 10.45895 5.49755 0.011862 0.005561 -0.013254
2.86962 9.41884 5.36421 -0.027841 -0.031617 -0.021210
2.78882 8.71804 4.17452 0.008002 0.012186 0.008980
4.43364 12.25846 7.01635 -0.047180 0.029368 0.020480
5.82128 12.35972 7.04817 0.006145 -0.045534 -0.019862
6.43580 0.01753 7.62107 -0.000004 0.041402 0.018289
5.62393 1.02505 8.14566 0.028580 -0.031338 -0.019595
4.23200 0.93137 8.06983 -0.018518 0.035977 0.015151
3.62459 13.28128 7.50075 0.002739 -0.053868 -0.026211
7.17458 2.04726 9.84074 0.011740 0.027148 0.010473
7.28984 3.41514 10.41479 -0.027959 -0.019128 -0.035775
6.32857 4.22770 9.80594 0.002789 -0.010894 -0.000569
5.64617 3.43223 8.76588 0.013327 0.010762 0.004364
6.11921 5.55636 10.15919 -0.016929 0.013337 -0.012136
6.99145 6.03748 11.12507 0.031903 0.015653 0.040186
7.97304 5.23249 11.70902 -0.008408 0.009920 0.008519
8.14791 3.88994 11.39815 0.019216 -0.014211 0.021741
8.82361 6.08500 12.56308 -0.015692 -0.005515 -0.000685
7.18180 7.42905 11.61234 -0.014712 -0.024703 -0.017134
9.23909 8.53995 12.55564 0.015458 0.022017 0.010625
10.24422 8.47827 0.05634 -0.019788 -0.010774 0.002359
11.23382 9.44947 0.08455 0.040618 0.038798 -0.004139
11.20110 10.50420 12.64627 0.001284 -0.000411 -0.010510
10.16357 10.61062 11.72046 0.039154 0.023520 -0.001481
9.18350 9.62683 11.66837 -0.020223 -0.014228 -0.010190
12.55159 11.94338 0.42506 -0.003798 0.019856 0.008969
0.41982 12.10498 0.80110 0.016522 0.001677 -0.012815
0.73741 12.50093 2.10501 -0.001520 0.009672 0.033338
13.17657 12.76817 2.99638 0.025918 -0.002847 -0.001066
11.84300 12.74604 2.56603 -0.002411 0.004101 0.015953
11.52457 12.31917 1.29386 0.012926 -0.003307 -0.028583
12.52338 12.28450 5.29012 0.007707 -0.025752 -0.016089
12.57661 12.99998 6.57012 -0.015335 0.003089 0.021647
0.19351 0.48372 6.50487 0.001822 0.007417 0.021799
0.67658 0.53697 5.08031 0.022111 0.014968 -0.030167
0.61301 1.17358 7.64003 -0.016446 -0.015294 0.001468
13.31525 0.93439 8.79042 0.009902 -0.015324 -0.034709
12.15123 0.17070 8.76548 -0.014249 -0.018528 -0.015395
11.75231 12.85902 7.67571 0.023948 0.014694 -0.007857
11.45460 0.27649 10.06007 0.033803 0.019158 0.004527
0.04594 1.49337 10.20445 -0.020139 -0.026925 -0.004133
11.92052 1.44416 12.21778 -0.024437 -0.008322 0.001781
10.56990 1.46000 12.61500 0.018190 0.003193 0.009516
10.20530 1.90508 0.41428 -0.010521 -0.003622 -0.014666
11.17674 2.36812 1.30295 0.000005 0.010321 -0.004260
12.52265 2.33277 0.92867 -0.024429 -0.004290 -0.003803
12.89524 1.86228 13.14263 0.004350 0.007126 0.022905
9.77818 3.36192 3.06323 -0.001080 0.001724 -0.032278
8.83024 4.00756 2.26199 -0.014778 0.008538 0.014541
7.76356 4.69032 2.85417 -0.000829 0.005568 -0.012931
7.63326 4.73344 4.24034 -0.014636 0.011780 0.038148
8.57756 4.07122 5.03843 0.001898 0.001235 -0.014872
9.63791 3.38475 4.45862 -0.006539 0.007830 0.018797
5.39371 5.36103 5.40674 -0.020244 -0.073954 -0.035725
5.11797 6.50387 6.35330 -0.030784 0.005433 0.027852
6.22760 7.35781 6.34434 -0.000125 0.015471 0.012944
7.17251 6.86786 5.31545 0.028454 0.004540 -0.015920
6.37228 8.43851 7.21328 -0.021867 -0.018278 -0.005156
5.30167 8.64808 8.07324 0.032803 -0.004123 -0.035302
4.14722 7.86357 8.03207 -0.006848 -0.015333 -0.018084
4.02406 6.75898 7.18369 0.020366 0.018735 -0.000675
3.14285 8.48983 8.94139 -0.023364 0.003664 -0.000088
5.10323 9.74911 9.04755 0.011948 0.040765 0.031508
3.03529 10.78303 10.01510 -0.016025 -0.028999 -0.028271
1.67087 10.93800 9.74355 -0.006563 0.050975 0.010230
0.99986 12.10801 10.09558 0.000065 -0.042037 -0.028669
1.70145 13.18874 10.63605 0.020086 0.024023 0.014225
3.03141 12.99081 11.02517 0.008055 -0.047408 -0.023667
3.69063 11.79253 10.74112 -0.003973 0.045010 0.008375
1.48331 3.64531 10.05633 0.001958 -0.001167 -0.018320
0.08415 3.06815 10.20784 0.025690 0.000577 -0.013133
12.55775 3.56066 9.21916 -0.014260 0.001388 0.006363
12.95395 4.27667 8.14107 0.018230 0.007484 -0.013528
0.89371 4.53100 7.86310 0.006641 -0.006800 0.026893
1.85009 4.18502 8.75616 -0.030277 0.020760 -0.017326
11.06406 5.84391 7.92966 0.002888 0.006438 -0.009645
10.85517 6.96980 7.01358 -0.027070 0.035781 0.021607
11.49938 6.68466 5.80106 0.001621 0.010672 0.006428
12.28895 5.43993 5.98981 -0.002512 0.013311 0.011357
11.37180 7.51176 4.68717 -0.006114 0.009191 0.003326
10.61121 8.65836 4.90177 0.022930 -0.024703 -0.013828
10.08909 8.99026 6.15360 -0.005990 0.002152 -0.003895
10.16910 8.15246 7.25410 0.006177 -0.002725 0.009906
9.31039 10.23888 6.02828 -0.006834 0.006416 0.003852
10.07616 9.64231 3.92317 -0.012415 0.012809 0.001404
8.58730 11.67419 4.14590 0.010961 -0.016463 0.018966
7.79227 11.56412 3.00063 -0.011321 0.019042 -0.003613
6.99573 12.63550 2.59046 0.031441 -0.036707 0.012867
7.02953 0.35100 3.33817 -0.002471 0.003786 -0.003693
7.86854 0.47523 4.45097 0.034694 -0.042434 0.016098
8.63104 12.88524 4.84984 -0.019952 0.016279 -0.011220
5.57830 1.71462 1.94421 -0.015187 -0.000196 0.031326
4.38993 2.44481 2.04916 0.029698 -0.020974 0.007212
3.74853 2.85728 0.88376 -0.006380 0.007265 0.019288
4.27350 2.53845 13.09900 0.017334 -0.014026 -0.004876
5.45738 1.80510 13.01821 -0.024958 0.014259 0.004348
6.12852 1.40065 0.70011 0.020891 -0.019295 0.008375
12.04247 6.85151 10.95242 0.000953 0.028186 -0.009802
3.37699 8.48368 1.83580 0.012734 0.010296 0.010431
6.18240 2.13435 8.83165 0.001141 0.013686 -0.005286
8.38260 7.42044 12.36418 -0.011127 0.005801 0.010113
13.35629 12.98175 4.39494 0.005244 0.007161 0.005233
12.28060 1.02139 10.90358 -0.033908 -0.027426 0.008546
6.70727 5.61253 4.89880 -0.005605 0.016110 0.011733
3.74288 9.65833 9.47967 0.005268 0.017814 -0.005347
12.03385 5.00935 7.33703 0.021770 -0.004943 0.008623
9.28437 10.55401 4.66577 -0.009121 0.001975 -0.001559
3.75334 11.08457 6.71831 0.009727 0.005690 -0.006266
12.15978 4.83514 12.11229 -0.011307 -0.004470 -0.007231
12.51016 8.95479 10.07464 0.012768 -0.028422 0.026456
3.08205 6.23331 2.43918 -0.008959 0.018328 -0.012879
3.29848 10.48657 0.60650 0.006166 -0.001743 0.017869
12.22976 11.44919 12.63963 -0.018645 -0.012515 -0.014574
7.75850 1.03322 10.18019 0.023614 -0.044721 0.024198
4.79025 3.80954 7.97792 -0.038764 0.006771 -0.041146
9.74348 5.72335 13.27832 0.042650 -0.009409 0.034969
6.46860 8.39840 11.40244 -0.022203 0.030353 -0.011646
10.92518 2.74492 2.61540 0.023311 -0.005496 -0.012106
11.91582 11.24889 5.04905 0.045743 0.073883 0.015993
1.50534 1.27399 4.57617 -0.051132 -0.050886 0.039788
10.31098 13.28559 10.31098 0.006233 0.008344 -0.014033
2.24666 3.71437 11.02602 0.016283 0.008834 -0.007034
1.23368 1.00855 10.84082 -0.014101 0.001474 -0.012576
4.69344 4.41186 5.11708 0.058414 0.087668 0.025912
8.16736 7.42750 4.87278 -0.087870 -0.040376 0.029870
2.00288 8.09067 9.15307 0.050689 0.007964 -0.014181
5.91704 10.58807 9.39067 -0.072768 -0.059924 -0.025445
6.19923 1.42211 3.14706 -0.011870 0.012458 -0.012240
10.50988 5.63696 9.00764 -0.014143 -0.009262 0.020390
13.04069 4.87610 5.21465 0.002230 0.000700 -0.023827
8.75415 10.85736 6.93264 0.003041 -0.009629 0.013894
10.21762 9.66080 2.71572 0.003164 0.000070 -0.023543
1.32696 9.91264 11.91896 0.019814 0.008752 0.016452
1.02690 5.26242 0.46597 -0.018203 0.002702 -0.017538
5.20520 10.35101 2.41059 -0.005677 0.002826 0.020691
5.36010 11.61554 4.54469 0.009862 0.009368 0.007631
2.19140 9.20293 6.19092 0.007136 -0.001478 -0.017574
2.04853 7.92684 4.05856 -0.002552 0.000563 -0.004811
6.46472 11.55287 6.70233 -0.013360 0.016971 0.008501
7.51933 0.07240 7.70844 0.007788 0.016860 0.014458
3.60761 1.71431 8.49552 0.017808 -0.017094 -0.006231
2.54687 13.14016 7.49372 -0.000078 -0.011737 -0.005610
5.35720 6.17652 9.69007 -0.003316 -0.008007 -0.013358
8.92684 3.28092 11.85705 0.002115 0.010830 0.010762
10.26777 7.66762 0.77682 -0.007952 0.012609 -0.009674
12.01007 9.40321 0.84717 -0.000601 0.012803 -0.012207
10.11795 11.46081 11.04232 0.013195 -0.009737 0.005697
8.37964 9.71751 10.93815 0.012035 -0.013952 0.010416
1.21622 11.84387 0.10393 -0.000286 0.003854 0.010693
1.77933 12.53197 2.42387 0.011385 0.001100 0.013798
11.04553 13.03941 3.24829 0.003386 -0.000042 -0.000819
10.48513 12.25128 0.97623 0.004638 0.000128 -0.007706
1.47668 1.83601 7.60847 0.005183 -0.002962 0.003053
10.88914 12.19171 7.70722 -0.000809 -0.000080 -0.002342
9.80316 1.08952 11.93745 -0.008760 -0.004626 -0.003386
9.15716 1.86818 0.71069 0.005728 -0.002869 -0.012312
13.28166 2.64958 1.64522 0.008670 0.003130 0.009291
0.48269 1.85604 12.88697 -0.007104 0.000277 0.010466
8.96076 4.04504 1.18438 -0.002987 0.001961 -0.020766
7.04660 5.22540 2.22988 -0.001529 0.000904 -0.009042
8.48808 4.11820 6.12555 -0.003526 0.001012 0.021607
10.38673 2.87892 5.07031 -0.004885 0.006177 0.003961
7.24721 9.08851 7.22121 -0.012106 0.003412 0.008071
3.12825 6.14239 7.16672 -0.001082 -0.005959 -0.008671
1.09594 10.13797 9.28642 -0.016120 -0.022704 -0.014396
13.40067 12.09920 9.93536 0.012221 -0.016226 -0.009911
3.59367 0.32110 11.54177 0.007832 0.010198 0.006593
4.73053 11.67223 11.03400 -0.011936 0.014540 0.001966
13.22145 3.33325 11.21660 -0.002128 0.004592 0.013167
11.50037 3.39708 9.42381 0.006957 -0.008512 0.010786
1.16769 5.00785 6.92196 -0.000479 0.000360 -0.012053
2.90298 4.39783 8.57782 0.011409 0.001117 -0.018102
11.80767 7.26049 3.71980 -0.010939 0.013296 -0.014158
9.71750 8.39925 8.21572 0.008590 -0.017179 -0.002142
7.77331 10.62642 2.44631 -0.012317 -0.005194 -0.011692
6.34115 12.52127 1.72820 -0.003389 -0.010125 -0.012925
7.85265 1.41087 5.00561 0.006702 0.005021 0.009411
9.26158 12.97945 5.73147 -0.001210 0.007623 0.009385
3.99995 2.69297 3.03687 0.005474 0.001085 0.020250
2.82850 3.43977 0.96034 0.017856 -0.001220 0.009070
5.87608 1.52763 12.05140 0.004200 -0.003664 -0.023262
7.06445 0.84907 0.62320 0.002463 -0.003298 -0.007140
11.25818 6.60201 10.34124 0.003181 -0.012811 0.008026
3.75509 2.86545 12.20005 -0.009019 -0.001943 -0.011244
-----------------------------------------------------------------------------------
total drift: -0.021729 -0.057491 0.038692
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4868437977 eV
energy without entropy= -1428.5360826095 energy(sigma->0) = -1428.50325673
d Force = 0.2631041E-02[-0.294E-02, 0.820E-02] d Energy = 0.2658732E-02-0.277E-04
d Force = 0.5817854E+01[ 0.579E+01, 0.584E+01] d Ewald = 0.5817847E+01 0.684E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002659 1 .order -0.002631 -0.008199 0.002937
(g-gl).g = 0.211E-01 g.g = 0.212E-01 gl.gl = 0.191E-01
g(Force) = 0.212E-01 g(Stress)= 0.000E+00 ortho = 0.832E-04
gamma = 1.10202
trial = 0.38573
opt step = 0.28400 (harmonic = 0.28400) maximal distance =0.00181063
next E = -1428.487203 (d E = -0.00302)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.2616300E-03 (-0.6518767E-02)
number of electron 692.0000042 magnetization
augmentation part 29.5069889 magnetization
free energy = -0.142848710703E+04 energy without entropy= -0.142853621924E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) :-0.1303099E-03 (-0.1847437E-03)
number of electron 692.0000042 magnetization
augmentation part 29.5069788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8518
0.8518
free energy = -0.142848723734E+04 energy without entropy= -0.142853648833E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.1975735E-04 (-0.6485408E-05)
number of electron 692.0000042 magnetization
augmentation part 29.5071583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2380
0.9457 1.5303
free energy = -0.142848721759E+04 energy without entropy= -0.142853640710E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) : 0.1468696E-05 (-0.4698057E-05)
number of electron 692.0000042 magnetization
augmentation part 29.5071583 magnetization
free energy = -0.142848721612E+04 energy without entropy= -0.142853645497E+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 -57.1247 2 -55.2131 3 -55.2329 4 -57.1520 5 -55.0748
6 -55.2781 7 -55.2945 8 -55.1798 9 -57.2170 10 -57.2377
11 -55.3225 12 -54.4070 13 -54.2895 14 -55.8378 15 -54.3425
16 -54.4606 17 -55.6561 18 -54.2384 19 -54.3380 20 -55.3814
21 -54.3903 22 -54.2286 23 -57.4019 24 -55.5115 25 -55.5088
26 -57.4467 27 -55.4136 28 -55.5184 29 -55.4834 30 -55.3332
31 -57.3825 32 -57.4307 33 -55.3057 34 -54.1066 35 -54.0627
36 -55.4208 37 -53.8669 38 -54.1301 39 -55.5651 40 -54.1303
41 -54.2985 42 -55.2475 43 -54.2599 44 -54.1198 45 -57.2971
46 -55.3234 47 -55.4041 48 -57.2889 49 -55.2697 50 -55.4749
51 -55.2443 52 -55.1890 53 -56.9334 54 -57.4868 55 -55.3613
56 -54.1951 57 -54.2816 58 -55.6901 59 -54.1697 60 -54.2636
61 -55.9701 62 -54.3732 63 -54.5507 64 -55.3975 65 -54.6567
66 -54.5000 67 -57.2093 68 -55.3858 69 -55.3859 70 -57.2737
71 -55.2232 72 -55.3308 73 -55.3763 74 -55.3051 75 -57.3157
76 -57.1685 77 -55.3050 78 -54.1631 79 -54.2174 80 -55.7449
81 -54.1302 82 -54.1834 83 -56.4342 84 -55.0187 85 -55.0185
86 -56.0355 87 -55.1737 88 -54.6102 89 -57.8566 90 -55.5858
91 -55.5932 92 -57.7074 93 -55.3994 94 -55.4287 95 -55.4089
96 -55.3882 97 -57.3346 98 -57.2798 99 -55.4404 100 -54.5320
101 -54.4194 102 -55.8504 103 -54.3020 104 -54.5105 105 -55.4518
106 -53.7798 107 -53.8404 108 -53.6431 109 -53.9699 110 -54.0348
111 -70.2491 112 -70.5941 113 -70.8955 114 -70.8606 115 -70.6728
116 -70.5502 117 -70.5784 118 -70.6788 119 -71.1744 120 -70.7784
121 -77.2385 122 -75.8214 123 -75.7978 124 -75.9188 125 -75.9796
126 -76.8561 127 -76.0753 128 -76.1710 129 -76.1282 130 -76.1362
131 -77.2850 132 -76.0792 133 -75.9256 134 -75.5200 135 -75.7408
136 -77.1741 137 -75.8380 138 -76.0075 139 -76.0002 140 -75.8745
141 -77.1104 142 -76.6774 143 -76.4274 144 -76.0459 145 -75.9679
146 -37.9424 147 -38.0861 148 -37.5950 149 -37.6081 150 -37.7260
151 -37.7403 152 -37.4622 153 -37.4907 154 -37.7287 155 -37.6295
156 -38.3925 157 -38.1989 158 -37.2689 159 -37.4015 160 -36.9440
161 -37.2662 162 -37.3236 163 -37.4111 164 -37.5675 165 -37.4290
166 -38.2724 167 -38.1032 168 -37.2341 169 -37.7020 170 -37.3990
171 -37.4208 172 -37.6058 173 -37.7073 174 -38.0186 175 -37.8496
176 -38.1544 177 -38.2510 178 -37.2575 179 -37.6576 180 -37.3595
181 -37.1892 182 -37.8617 183 -38.0917 184 -38.1735 185 -37.7338
186 -38.3092 187 -38.3417 188 -37.6863 189 -37.7305 190 -37.5834
191 -37.7981 192 -36.8694 193 -37.0260 194 -37.3300 195 -37.5634
196 -39.8288 197 -36.8061
E-fermi : -0.3780 XC(G=0): -7.3710 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9697 2.00000
2 -22.6467 2.00000
3 -22.6337 2.00000
4 -22.6128 2.00000
5 -22.5935 2.00000
6 -22.5654 2.00000
7 -22.5236 2.00000
8 -22.5122 2.00000
9 -22.4463 2.00000
10 -22.4194 2.00000
11 -22.3743 2.00000
12 -22.3718 2.00000
13 -22.3267 2.00000
14 -22.2891 2.00000
15 -22.2020 2.00000
16 -22.0829 2.00000
17 -22.0694 2.00000
18 -21.9582 2.00000
19 -21.9088 2.00000
20 -21.8673 2.00000
21 -21.8619 2.00000
22 -21.8387 2.00000
23 -21.7804 2.00000
24 -21.7176 2.00000
25 -21.4759 2.00000
26 -20.2504 2.00000
27 -19.9475 2.00000
28 -19.8888 2.00000
29 -19.8411 2.00000
30 -19.7523 2.00000
31 -19.7152 2.00000
32 -19.7129 2.00000
33 -19.6612 2.00000
34 -19.6175 2.00000
35 -19.3607 2.00000
36 -18.1343 2.00000
37 -18.0946 2.00000
38 -17.9505 2.00000
39 -17.9029 2.00000
40 -17.7307 2.00000
41 -17.2582 2.00000
42 -17.1109 2.00000
43 -17.0960 2.00000
44 -16.9524 2.00000
45 -16.8843 2.00000
46 -16.8253 2.00000
47 -16.7427 2.00000
48 -16.6687 2.00000
49 -16.5757 2.00000
50 -16.3833 2.00000
51 -15.9987 2.00000
52 -15.9368 2.00000
53 -15.8383 2.00000
54 -15.7316 2.00000
55 -15.5989 2.00000
56 -15.3404 2.00000
57 -15.2445 2.00000
58 -15.2414 2.00000
59 -15.0394 2.00000
60 -14.9889 2.00000
61 -14.9669 2.00000
62 -14.7599 2.00000
63 -14.7290 2.00000
64 -14.7016 2.00000
65 -14.3994 2.00000
66 -14.3088 2.00000
67 -14.2680 2.00000
68 -14.1959 2.00000
69 -14.1736 2.00000
70 -14.1558 2.00000
71 -14.0648 2.00000
72 -14.0112 2.00000
73 -13.9713 2.00000
74 -13.9446 2.00000
75 -13.9111 2.00000
76 -13.8546 2.00000
77 -13.6896 2.00000
78 -13.6261 2.00000
79 -13.4684 2.00000
80 -13.3671 2.00000
81 -13.0210 2.00000
82 -12.8988 2.00000
83 -12.8546 2.00000
84 -12.7764 2.00000
85 -12.6396 2.00000
86 -12.5478 2.00000
87 -12.5242 2.00000
88 -12.4873 2.00000
89 -12.4258 2.00000
90 -12.2635 2.00000
91 -12.1495 2.00000
92 -11.9744 2.00000
93 -11.9617 2.00000
94 -11.7241 2.00000
95 -11.6719 2.00000
96 -11.5979 2.00000
97 -11.4370 2.00000
98 -11.4253 2.00000
99 -11.3001 2.00000
100 -11.1989 2.00000
101 -11.1472 2.00000
102 -11.0493 2.00000
103 -11.0200 2.00000
104 -10.9688 2.00000
105 -10.9516 2.00000
106 -10.8762 2.00000
107 -10.8101 2.00000
108 -10.6687 2.00000
109 -10.6298 2.00000
110 -10.5477 2.00000
111 -10.5219 2.00000
112 -10.5099 2.00000
113 -10.3992 2.00000
114 -10.3562 2.00000
115 -10.3123 2.00000
116 -10.2446 2.00000
117 -10.2425 2.00000
118 -10.1822 2.00000
119 -10.1619 2.00000
120 -10.0815 2.00000
121 -10.0335 2.00000
122 -9.9845 2.00000
123 -9.8999 2.00000
124 -9.7777 2.00000
125 -9.6887 2.00000
126 -9.5470 2.00000
127 -9.4466 2.00000
128 -9.3966 2.00000
129 -9.3051 2.00000
130 -9.1985 2.00000
131 -9.1497 2.00000
132 -9.0925 2.00000
133 -9.0718 2.00000
134 -9.0191 2.00000
135 -8.9322 2.00000
136 -8.8381 2.00000
137 -8.7941 2.00000
138 -8.7776 2.00000
139 -8.7685 2.00000
140 -8.6858 2.00000
141 -8.6734 2.00000
142 -8.4470 2.00000
143 -8.3780 2.00000
144 -8.3253 2.00000
145 -8.2612 2.00000
146 -8.1193 2.00000
147 -8.0829 2.00000
148 -8.0624 2.00000
149 -7.9943 2.00000
150 -7.8796 2.00000
151 -7.8429 2.00000
152 -7.8271 2.00000
153 -7.7756 2.00000
154 -7.7585 2.00000
155 -7.6877 2.00000
156 -7.6499 2.00000
157 -7.6055 2.00000
158 -7.5542 2.00000
159 -7.5063 2.00000
160 -7.4009 2.00000
161 -7.3683 2.00000
162 -7.3223 2.00000
163 -7.2750 2.00000
164 -7.1938 2.00000
165 -7.1718 2.00000
166 -7.1358 2.00000
167 -7.1203 2.00000
168 -7.1015 2.00000
169 -7.0949 2.00000
170 -7.0721 2.00000
171 -7.0337 2.00000
172 -7.0099 2.00000
173 -7.0008 2.00000
174 -6.9812 2.00000
175 -6.9392 2.00000
176 -6.9118 2.00000
177 -6.8898 2.00000
178 -6.8680 2.00000
179 -6.8340 2.00000
180 -6.8010 2.00000
181 -6.7898 2.00000
182 -6.7726 2.00000
183 -6.7267 2.00000
184 -6.7169 2.00000
185 -6.6668 2.00000
186 -6.6604 2.00000
187 -6.6348 2.00000
188 -6.6146 2.00000
189 -6.5650 2.00000
190 -6.5493 2.00000
191 -6.4979 2.00000
192 -6.4540 2.00000
193 -6.4342 2.00000
194 -6.4155 2.00000
195 -6.3745 2.00000
196 -6.3553 2.00000
197 -6.3531 2.00000
198 -6.3313 2.00000
199 -6.3113 2.00000
200 -6.2698 2.00000
201 -6.2458 2.00000
202 -6.2036 2.00000
203 -6.1738 2.00000
204 -6.1594 2.00000
205 -6.1236 2.00000
206 -6.1016 2.00000
207 -6.0804 2.00000
208 -6.0756 2.00000
209 -6.0286 2.00000
210 -6.0030 2.00000
211 -5.9835 2.00000
212 -5.9701 2.00000
213 -5.9281 2.00000
214 -5.9223 2.00000
215 -5.8946 2.00000
216 -5.8812 2.00000
217 -5.8668 2.00000
218 -5.8426 2.00000
219 -5.8272 2.00000
220 -5.8021 2.00000
221 -5.7739 2.00000
222 -5.7453 2.00000
223 -5.7323 2.00000
224 -5.6898 2.00000
225 -5.6700 2.00000
226 -5.6609 2.00000
227 -5.6158 2.00000
228 -5.5941 2.00000
229 -5.5533 2.00000
230 -5.5282 2.00000
231 -5.5095 2.00000
232 -5.4977 2.00000
233 -5.4923 2.00000
234 -5.4397 2.00000
235 -5.4276 2.00000
236 -5.3757 2.00000
237 -5.3531 2.00000
238 -5.3314 2.00000
239 -5.3048 2.00000
240 -5.2828 2.00000
241 -5.2599 2.00000
242 -5.2324 2.00000
243 -5.2154 2.00000
244 -5.1872 2.00000
245 -5.1656 2.00000
246 -5.1565 2.00000
247 -5.0949 2.00000
248 -5.0757 2.00000
249 -5.0701 2.00000
250 -5.0506 2.00000
251 -5.0319 2.00000
252 -4.9864 2.00000
253 -4.9538 2.00000
254 -4.9395 2.00000
255 -4.9130 2.00000
256 -4.8955 2.00000
257 -4.8272 2.00000
258 -4.8152 2.00000
259 -4.7905 2.00000
260 -4.7585 2.00000
261 -4.7431 2.00000
262 -4.7100 2.00000
263 -4.6697 2.00000
264 -4.6171 2.00000
265 -4.6045 2.00000
266 -4.5379 2.00000
267 -4.4646 2.00000
268 -4.3747 2.00000
269 -4.3182 2.00000
270 -4.2954 2.00000
271 -4.2726 2.00000
272 -4.1223 2.00000
273 -4.1206 2.00000
274 -4.0907 2.00000
275 -4.0574 2.00000
276 -3.9695 2.00000
277 -3.9662 2.00000
278 -3.8447 2.00000
279 -3.7896 2.00000
280 -3.6864 2.00000
281 -3.5858 2.00000
282 -3.5412 2.00000
283 -3.4288 2.00000
284 -3.4221 2.00000
285 -3.4006 2.00000
286 -3.3831 2.00000
287 -3.2454 2.00000
288 -3.1136 2.00000
289 -3.0412 2.00000
290 -2.9647 2.00000
291 -2.9108 2.00000
292 -2.8830 2.00000
293 -2.8528 2.00000
294 -2.8483 2.00000
295 -2.8224 2.00000
296 -2.7889 2.00000
297 -2.7612 2.00000
298 -2.7306 2.00000
299 -2.7201 2.00000
300 -2.6589 2.00000
301 -2.6137 2.00000
302 -2.6030 2.00000
303 -2.5764 2.00000
304 -2.5366 2.00000
305 -2.4913 2.00000
306 -2.4693 2.00000
307 -2.4502 2.00000
308 -2.3710 2.00000
309 -2.3537 2.00000
310 -2.3476 2.00000
311 -2.3321 2.00000
312 -2.2962 2.00000
313 -2.2781 2.00000
314 -2.2675 2.00000
315 -2.2112 2.00000
316 -2.1952 2.00000
317 -2.1694 2.00000
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319 -1.9648 2.00000
320 -1.9151 2.00000
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322 -1.8354 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.420 -0.008 0.004
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-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.420 -0.008 0.004 -18.609 0.013 -0.004
0.007 0.009 -0.008 8.398 -0.004 0.013 -18.577 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.568
total augmentation occupancy for first ion, spin component: 1
9.133 -4.362 -0.450 -0.027 -0.311 -0.105 -0.003 -0.069
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3807.69636 77.74239 -3007.92699 -191.71497 2259.22636 1113.47404
Hartree 5998.10636 9646.78695 6497.59529 -306.72416 1151.34914 204.29706
E(xc) -2772.52512 -2774.41569 -2772.22884 0.91372 5.79713 4.86939
Local -10825.30815-18451.08553-12183.02834 523.80136 -3339.28367 -1238.54184
n-local -1260.06653 -1258.70243 -1257.83982 -8.40776 -0.18380 -5.28871
augment 137.07989 139.32770 140.82848 -0.34118 2.30414 0.27909
Kinetic 11609.76806 11703.65452 11664.02156 -12.99437 -79.72026 -73.91371
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3427676 -16.3930187 -18.2795691 4.5326410 -0.5109568 5.1753099
in kB -13.3336499 -10.7447904 -11.9813282 2.9709157 -0.3349062 3.3921525
external PRESSURE = -12.0199229 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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-----------------------------------------------------------------------------------------------
0.829E+01 0.440E+01 0.602E+02 0.973E-12 -.995E-13 -.920E-12 -.834E+01 -.446E+01 -.602E+02 0.218E-01 0.338E-03 0.135E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58376 5.95778 11.86644 -0.014661 -0.005475 -0.007561
0.27882 6.68781 12.46384 0.006079 -0.014758 0.012423
0.36586 7.96354 11.88783 -0.018836 -0.031199 0.003073
12.75579 8.04805 10.85800 -0.021575 -0.019463 -0.001005
1.28818 8.90499 12.32652 0.002099 -0.004223 -0.001616
2.10010 8.48476 13.37330 0.006096 0.002981 -0.010703
2.02725 7.19982 0.45963 0.010901 0.012400 -0.002983
1.11933 6.24935 0.01111 0.008466 -0.003438 0.006829
2.87968 7.16545 1.67585 -0.011321 -0.013468 -0.005543
2.99344 9.31227 0.74508 0.008038 -0.002503 -0.001590
3.63702 9.05704 3.11039 -0.010834 -0.001452 0.021736
4.56957 10.08150 3.25192 0.008649 0.016161 0.014042
4.65250 10.79388 4.44980 -0.005350 -0.003251 -0.000678
3.79708 10.45911 5.49771 -0.000454 -0.008728 -0.018781
2.86968 9.41889 5.36421 -0.016672 -0.018748 -0.016550
2.78917 8.71842 4.17460 -0.001704 -0.000570 0.003962
4.43367 12.25883 7.01648 -0.033160 0.001022 0.007706
5.82144 12.35919 7.04794 0.001937 -0.013374 -0.005071
6.43568 0.01761 7.62113 0.004902 0.012846 0.003926
5.62393 1.02481 8.14562 0.016278 -0.011586 -0.010052
4.23181 0.93181 8.07008 -0.012843 0.008347 0.000826
3.62477 13.28113 7.50072 -0.008890 -0.021262 -0.010694
7.17468 2.04699 9.84078 0.020274 0.008495 0.015207
7.28974 3.41497 10.41458 -0.011734 -0.014266 -0.017978
6.32858 4.22784 9.80604 -0.003697 -0.010892 -0.007519
5.64601 3.43240 8.76589 0.002679 0.013651 -0.005576
6.11899 5.55665 10.15910 -0.002551 0.010813 0.000349
6.99162 6.03773 11.12521 0.014613 0.010421 0.023287
7.97310 5.23245 11.70890 -0.003023 0.006222 0.012095
8.14817 3.88972 11.39824 0.004291 -0.011111 0.008865
8.82376 6.08486 12.56298 -0.003218 -0.007150 0.010297
7.18173 7.42939 11.61222 -0.022996 -0.011034 -0.016794
9.23925 8.53999 12.55558 0.007300 0.016270 0.008036
10.24409 8.47804 0.05629 -0.002327 0.004017 0.005705
11.23391 9.44949 0.08461 0.021337 0.019356 -0.003817
11.20069 10.50390 12.64635 0.017842 0.012944 -0.008427
10.16363 10.61079 11.72053 0.017285 0.006516 -0.006531
9.18334 9.62674 11.66833 -0.003336 0.000271 -0.006931
12.55137 11.94315 0.42506 0.007515 0.019357 0.004172
0.41982 12.10486 0.80084 0.010832 0.005274 -0.001317
0.73727 12.50095 2.10496 0.004798 0.005548 0.020839
13.17656 12.76815 2.99622 0.019300 -0.000168 0.009709
11.84287 12.74611 2.56621 0.000597 -0.000291 0.002436
11.52461 12.31911 1.29382 0.003655 0.000921 -0.015754
12.52360 12.28460 5.29016 0.018812 0.000630 -0.008509
12.57664 12.99999 6.57028 -0.006433 0.005749 0.009341
0.19346 0.48363 6.50488 -0.003098 0.003209 0.019915
0.67638 0.53678 5.08031 0.001465 -0.003348 -0.015737
0.61253 1.17335 7.64000 -0.002415 -0.006608 0.000633
13.31526 0.93448 8.79035 -0.003006 -0.021933 -0.028308
12.15117 0.17073 8.76547 -0.002691 -0.010667 -0.013103
11.75262 12.85924 7.67569 0.012912 0.008790 -0.002268
11.45497 0.27669 10.06003 0.028848 0.016499 0.004299
0.04569 1.49340 10.20431 -0.013671 -0.023834 -0.000997
11.92043 1.44417 12.21778 -0.010912 -0.005911 0.000983
10.57013 1.46012 12.61521 0.005729 -0.002021 -0.000764
10.20533 1.90506 0.41428 -0.007528 0.000155 -0.005492
11.17690 2.36804 1.30294 -0.010997 0.009415 -0.003452
12.52247 2.33265 0.92841 -0.012312 0.000261 0.006139
12.89524 1.86227 13.14258 0.002511 0.004622 0.016123
9.77845 3.36171 3.06308 -0.010067 0.006934 -0.012775
8.83021 4.00754 2.26211 -0.008204 0.005848 -0.001035
7.76340 4.69037 2.85390 -0.000406 0.005060 0.001333
7.63324 4.73335 4.24035 -0.017856 0.014851 0.026084
8.57762 4.07109 5.03831 -0.000271 0.003385 -0.001749
9.63807 3.38458 4.45889 -0.000898 0.005367 0.002277
5.39379 5.36127 5.40665 0.006187 -0.035324 -0.020551
5.11784 6.50403 6.35345 -0.013001 0.005299 0.016829
6.22762 7.35780 6.34434 -0.006574 0.007943 0.010214
7.17242 6.86784 5.31540 0.001009 -0.012349 -0.004120
6.37204 8.43823 7.21324 -0.009022 -0.010353 -0.006617
5.30183 8.64799 8.07311 0.015403 -0.004906 -0.024795
4.14729 7.86357 8.03221 0.001248 -0.007500 -0.017055
4.02443 6.75929 7.18379 0.002341 0.010260 0.001670
3.14311 8.48994 8.94150 -0.007137 0.008829 -0.003463
5.10324 9.74891 9.04757 -0.012796 0.014349 0.017923
3.03527 10.78279 10.01521 -0.006933 -0.011585 -0.019014
1.67091 10.93850 9.74392 -0.002985 0.016019 -0.004468
0.99985 12.10784 10.09561 -0.003009 -0.005847 -0.014925
1.70140 13.18908 10.63632 0.011964 -0.002559 0.000514
3.03133 12.99034 11.02500 0.007610 -0.016200 -0.010399
3.69073 11.79260 10.74130 -0.005605 0.018128 -0.004694
1.48325 3.64502 10.05632 0.001048 0.002468 -0.013665
0.08401 3.06811 10.20780 0.032289 0.000689 -0.010029
12.55793 3.56076 9.21931 -0.020299 0.006721 -0.007339
12.95397 4.27664 8.14088 0.021663 0.000852 -0.000999
0.89388 4.53090 7.86323 -0.008484 -0.003980 0.019309
1.84991 4.18490 8.75626 -0.016283 0.018471 -0.012144
11.06400 5.84389 7.92955 0.000572 0.006599 -0.003544
10.85494 6.96987 7.01356 -0.017703 0.025391 0.017610
11.49942 6.68437 5.80112 -0.000843 0.016115 0.004029
12.28909 5.43959 5.98981 0.003140 0.010747 0.002009
11.37185 7.51163 4.68720 0.001883 -0.003057 -0.001041
10.61140 8.65810 4.90176 0.010493 -0.007911 -0.009811
10.08898 8.99046 6.15355 -0.000430 -0.008056 0.000083
10.16906 8.15255 7.25419 0.001291 0.004529 0.007995
9.31030 10.23909 6.02838 -0.007175 0.006511 0.003085
10.07624 9.64227 3.92321 -0.010633 0.011285 -0.003471
8.58736 11.67412 4.14594 0.004121 -0.006592 0.012959
7.79217 11.56429 3.00052 0.003227 0.001088 0.006896
6.99584 12.63537 2.59053 0.013412 -0.014860 0.003940
7.02930 0.35128 3.33810 0.011361 -0.012360 0.003033
7.86869 0.47508 4.45100 0.015185 -0.020486 0.005323
8.63094 12.88545 4.84975 -0.005440 -0.005220 -0.004008
5.57811 1.71487 1.94411 -0.000920 -0.009824 0.025961
4.38981 2.44488 2.04905 0.020160 -0.014604 0.010704
3.74808 2.85753 0.88370 0.007546 -0.001264 0.014860
4.27359 2.53842 13.09893 0.000937 -0.003725 -0.003226
5.45735 1.80514 13.01820 -0.011264 0.005837 0.001817
6.12889 1.40048 0.70006 0.007762 -0.010926 0.013234
12.04271 6.85169 10.95240 -0.005245 0.026784 -0.013813
3.37696 8.48354 1.83581 0.011697 0.011375 0.008188
6.18226 2.13430 8.83185 0.002991 0.010808 -0.008924
8.38274 7.42053 12.36387 -0.011809 0.002033 0.013231
13.35628 12.98176 4.39490 0.004602 0.005308 0.003385
12.28072 1.02163 10.90352 -0.037841 -0.029876 0.009701
6.70712 5.61270 4.89849 0.000305 0.013340 0.015288
3.74294 9.65827 9.47990 0.004019 0.015239 -0.009075
12.03386 5.00908 7.33689 0.017099 0.000398 0.009348
9.28436 10.55406 4.66581 -0.006582 -0.000713 -0.001581
3.75357 11.08457 6.71819 0.007702 0.014667 0.002668
12.16019 4.83564 12.11238 -0.018512 -0.019018 -0.005873
12.50996 8.95489 10.07444 0.014126 -0.025897 0.025680
3.08222 6.23324 2.43928 -0.010187 0.017256 -0.012835
3.29828 10.48620 0.60630 0.010608 0.010564 0.018464
12.22953 11.44881 12.63975 -0.018061 -0.009715 -0.013732
7.75894 1.03263 10.18035 0.003463 -0.011988 0.012456
4.78991 3.80996 7.97774 -0.018200 -0.005304 -0.023981
9.74372 5.72292 13.27851 0.021937 0.002419 0.018410
6.46810 8.39893 11.40236 -0.001432 0.003999 -0.006124
10.92543 2.74471 2.61557 0.021742 -0.004576 -0.019247
11.91620 11.24957 5.04912 0.020962 0.032220 0.008007
1.50469 1.27341 4.57629 -0.015652 -0.018454 0.021703
10.31150 13.28577 10.31103 -0.004955 0.003829 -0.011857
2.24643 3.71434 11.02619 0.016115 0.007795 -0.010765
1.23343 1.00848 10.84079 -0.008014 0.007407 -0.008915
4.69419 4.41255 5.11726 0.016018 0.034808 0.010473
8.16693 7.42691 4.87288 -0.047755 -0.013632 0.015001
2.00341 8.09111 9.15311 0.021170 -0.005190 -0.010169
5.91655 10.58745 9.39042 -0.034791 -0.020821 -0.009252
6.19920 1.42230 3.14718 -0.017073 0.016785 -0.016049
10.50983 5.63721 9.00766 -0.009691 -0.011944 0.014598
13.04108 4.87577 5.21452 -0.009966 0.010058 -0.012061
8.75393 10.85767 6.93269 0.007019 -0.014617 0.009634
10.21766 9.66075 2.71567 0.001725 0.000848 -0.015990
1.32670 9.91238 11.91880 0.020990 0.013524 0.015672
1.02716 5.26266 0.46607 -0.019709 -0.000557 -0.017141
5.20495 10.35079 2.41065 -0.000378 0.006252 0.016095
5.35964 11.61511 4.54466 0.013423 0.012241 0.006442
2.19166 9.20313 6.19081 0.001135 -0.004628 -0.012349
2.04901 7.92726 4.05861 -0.006794 -0.003042 -0.004192
6.46504 11.55262 6.70221 -0.012646 0.013626 0.006983
7.51929 0.07202 7.70817 0.006394 0.020333 0.016413
3.60728 1.71456 8.49560 0.017546 -0.014774 -0.004835
2.54690 13.14048 7.49387 0.003271 -0.014594 -0.007236
5.35692 6.17685 9.69003 -0.001644 -0.009759 -0.012592
8.92708 3.28054 11.85707 0.000663 0.013064 0.010271
10.26801 7.66768 0.77691 -0.010369 0.008236 -0.008454
12.00992 9.40296 0.84726 0.003192 0.014572 -0.010232
10.11764 11.46072 11.04227 0.015813 -0.005763 0.005007
8.37972 9.71779 10.93817 0.006990 -0.015763 0.007050
1.21629 11.84384 0.10381 0.000370 0.003209 0.009235
1.77927 12.53193 2.42371 0.009679 0.001493 0.014088
11.04537 13.03945 3.24840 0.003152 0.000334 -0.000308
10.48504 12.25131 0.97636 0.006953 -0.000175 -0.008000
1.47611 1.83563 7.60848 0.010704 0.001585 0.002538
10.88961 12.19208 7.70724 -0.006928 -0.005097 -0.002423
9.80339 1.08963 11.93758 -0.008635 -0.004266 -0.002621
9.15729 1.86826 0.71086 0.003693 -0.003576 -0.013161
13.28143 2.64952 1.64504 0.009117 0.002849 0.008689
0.48261 1.85601 12.88684 -0.005011 0.000679 0.010905
8.96083 4.04505 1.18420 -0.004030 0.001469 -0.010553
7.04623 5.22568 2.22979 0.003092 -0.002577 -0.007364
8.48809 4.11822 6.12569 -0.003173 0.000671 0.013397
10.38717 2.87859 5.07047 -0.010850 0.010213 0.001475
7.24688 9.08814 7.22111 -0.007900 0.006481 0.008244
3.12867 6.14272 7.16681 -0.003735 -0.007847 -0.008695
1.09624 10.13817 9.28657 -0.015010 -0.017780 -0.011878
13.40064 12.09955 9.93556 0.012630 -0.019722 -0.011132
3.59339 0.32094 11.54163 0.008155 0.006725 0.005067
4.73064 11.67190 11.03389 -0.011225 0.017678 0.003953
13.22140 3.33328 11.21653 -0.002372 0.004256 0.014661
11.50049 3.39722 9.42356 0.006146 -0.009151 0.012620
1.16752 5.00780 6.92214 0.003241 0.001979 -0.014687
2.90284 4.39780 8.57804 0.010692 0.001039 -0.017950
11.80794 7.26026 3.71966 -0.014851 0.015783 -0.006819
9.71730 8.39951 8.21588 0.011545 -0.019365 -0.006669
7.77355 10.62627 2.44645 -0.014006 -0.000258 -0.011417
6.34098 12.52149 1.72815 0.001485 -0.011686 -0.007976
7.85246 1.41098 5.00549 0.008656 0.000865 0.008797
9.26169 12.97925 5.73145 -0.004142 0.009603 0.006365
3.99971 2.69307 3.03696 0.009123 -0.001194 0.013567
2.82796 3.43998 0.96029 0.020475 -0.002749 0.008153
5.87631 1.52750 12.05125 -0.000734 -0.000628 -0.016258
7.06494 0.84878 0.62322 -0.003435 0.000324 -0.006602
11.25835 6.60231 10.34127 0.002980 -0.014643 0.008935
3.75489 2.86568 12.19989 -0.002667 -0.006204 -0.004675
-----------------------------------------------------------------------------------
total drift: -0.026950 -0.060149 0.036773
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4872161167 eV
energy without entropy= -1428.5364549680 energy(sigma->0) = -1428.50362907
d Force = 0.3688518E-03[-0.369E-04, 0.775E-03] d Energy = 0.3723190E-03-0.347E-05
d Force =-0.1529580E+01[-0.153E+01,-0.153E+01] d Ewald =-0.1529580E+01-0.451E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.7542328E-03 (-0.8627462E-02)
number of electron 692.0000041 magnetization
augmentation part 29.5077223 magnetization
free energy = -0.142848797182E+04 energy without entropy= -0.142853729370E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) :-0.1796567E-03 (-0.2356275E-03)
number of electron 692.0000041 magnetization
augmentation part 29.5075899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9296
0.9296
free energy = -0.142848815147E+04 energy without entropy= -0.142853742099E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.1644609E-04 (-0.9130415E-05)
number of electron 692.0000041 magnetization
augmentation part 29.5075672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3328
1.0453 1.6203
free energy = -0.142848813503E+04 energy without entropy= -0.142853740638E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) : 0.4090747E-05 (-0.3000717E-05)
number of electron 692.0000041 magnetization
augmentation part 29.5075672 magnetization
free energy = -0.142848813094E+04 energy without entropy= -0.142853733632E+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 -57.1265 2 -55.2134 3 -55.2328 4 -57.1512 5 -55.0756
6 -55.2789 7 -55.2947 8 -55.1801 9 -57.2173 10 -57.2364
11 -55.3238 12 -54.4083 13 -54.2917 14 -55.8389 15 -54.3445
16 -54.4623 17 -55.6553 18 -54.2368 19 -54.3368 20 -55.3798
21 -54.3887 22 -54.2267 23 -57.4015 24 -55.5124 25 -55.5097
26 -57.4452 27 -55.4144 28 -55.5192 29 -55.4843 30 -55.3339
31 -57.3810 32 -57.4303 33 -55.3049 34 -54.1056 35 -54.0616
36 -55.4211 37 -53.8654 38 -54.1292 39 -55.5665 40 -54.1318
41 -54.2995 42 -55.2492 43 -54.2610 44 -54.1214 45 -57.2985
46 -55.3225 47 -55.4030 48 -57.2902 49 -55.2691 50 -55.4739
51 -55.2435 52 -55.1885 53 -56.9315 54 -57.4866 55 -55.3618
56 -54.1949 57 -54.2809 58 -55.6905 59 -54.1700 60 -54.2645
61 -55.9701 62 -54.3740 63 -54.5510 64 -55.3980 65 -54.6570
66 -54.5005 67 -57.2112 68 -55.3834 69 -55.3837 70 -57.2745
71 -55.2215 72 -55.3288 73 -55.3744 74 -55.3033 75 -57.3167
76 -57.1684 77 -55.3053 78 -54.1638 79 -54.2177 80 -55.7447
81 -54.1308 82 -54.1834 83 -56.4335 84 -55.0196 85 -55.0183
86 -56.0354 87 -55.1735 88 -54.6100 89 -57.8562 90 -55.5859
91 -55.5930 92 -57.7070 93 -55.3990 94 -55.4284 95 -55.4083
96 -55.3873 97 -57.3355 98 -57.2800 99 -55.4416 100 -54.5332
101 -54.4208 102 -55.8502 103 -54.3037 104 -54.5119 105 -55.4492
106 -53.7766 107 -53.8380 108 -53.6400 109 -53.9678 110 -54.0311
111 -70.2501 112 -70.5918 113 -70.8923 114 -70.8572 115 -70.6753
116 -70.5530 117 -70.5806 118 -70.6802 119 -71.1737 120 -70.7797
121 -77.2377 122 -75.8203 123 -75.7992 124 -75.9229 125 -75.9758
126 -76.8564 127 -76.0772 128 -76.1692 129 -76.1265 130 -76.1388
131 -77.2852 132 -76.0802 133 -75.9268 134 -75.5121 135 -75.7392
136 -77.1739 137 -75.8421 138 -76.0095 139 -76.0013 140 -75.8751
141 -77.1090 142 -76.6744 143 -76.4290 144 -76.0488 145 -75.9667
146 -37.9401 147 -38.0875 148 -37.5959 149 -37.6062 150 -37.7273
151 -37.7409 152 -37.4648 153 -37.4907 154 -37.7321 155 -37.6316
156 -38.3940 157 -38.2020 158 -37.2692 159 -37.4022 160 -36.9435
161 -37.2673 162 -37.3259 163 -37.4118 164 -37.5679 165 -37.4314
166 -38.2697 167 -38.0974 168 -37.2321 169 -37.7030 170 -37.3971
171 -37.4212 172 -37.6075 173 -37.7075 174 -38.0180 175 -37.8524
176 -38.1512 177 -38.2477 178 -37.2542 179 -37.6605 180 -37.3576
181 -37.1888 182 -37.8564 183 -38.0960 184 -38.1675 185 -37.7304
186 -38.3119 187 -38.3460 188 -37.6861 189 -37.7304 190 -37.5823
191 -37.7981 192 -36.8682 193 -37.0261 194 -37.3273 195 -37.5641
196 -39.8311 197 -36.8066
E-fermi : -0.3779 XC(G=0): -7.3710 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9663 2.00000
2 -22.6455 2.00000
3 -22.6315 2.00000
4 -22.6121 2.00000
5 -22.5926 2.00000
6 -22.5653 2.00000
7 -22.5229 2.00000
8 -22.5135 2.00000
9 -22.4459 2.00000
10 -22.4222 2.00000
11 -22.3791 2.00000
12 -22.3723 2.00000
13 -22.3291 2.00000
14 -22.2904 2.00000
15 -22.2025 2.00000
16 -22.0835 2.00000
17 -22.0708 2.00000
18 -21.9591 2.00000
19 -21.9122 2.00000
20 -21.8690 2.00000
21 -21.8656 2.00000
22 -21.8478 2.00000
23 -21.7717 2.00000
24 -21.7191 2.00000
25 -21.4727 2.00000
26 -20.2486 2.00000
27 -19.9453 2.00000
28 -19.8857 2.00000
29 -19.8432 2.00000
30 -19.7526 2.00000
31 -19.7155 2.00000
32 -19.7100 2.00000
33 -19.6655 2.00000
34 -19.6204 2.00000
35 -19.3625 2.00000
36 -18.1353 2.00000
37 -18.0939 2.00000
38 -17.9515 2.00000
39 -17.9023 2.00000
40 -17.7305 2.00000
41 -17.2589 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 -3807.22526 77.67859 -3008.66276 -190.75862 2259.05856 1113.21209
Hartree 5998.38186 9646.47342 6497.43264 -306.50297 1151.27352 204.02374
E(xc) -2772.52880 -2774.41832 -2772.23465 0.92124 5.79822 4.87021
Local -10825.99105-18450.60556-12182.25183 522.79314 -3339.03408 -1238.00840
n-local -1260.06614 -1258.71643 -1257.84854 -8.37221 -0.16997 -5.28627
augment 137.07855 139.32732 140.83306 -0.35043 2.30195 0.27792
Kinetic 11609.70432 11703.64143 11664.13666 -13.51545 -79.79466 -73.99867
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3474464 -16.3204671 -18.2963326 4.2147058 -0.5664670 5.0906198
in kB -13.3367167 -10.6972365 -11.9923158 2.7625254 -0.3712903 3.3366425
external PRESSURE = -12.0087563 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
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.443E+02 0.123E+01 0.175E+02 -.501E+02 -.204E+01 -.175E+02 0.579E+01 0.804E+00 0.148E-01 0.236E-03 -.672E-04 -.112E-03
0.400E+02 -.232E+02 0.261E+01 -.441E+02 0.265E+02 -.516E+01 0.415E+01 -.336E+01 0.254E+01 -.153E-03 0.775E-04 -.734E-05
-.240E+02 0.313E+02 -.250E+02 0.283E+02 -.346E+02 0.276E+02 -.428E+01 0.330E+01 -.250E+01 -.193E-03 0.570E-04 0.874E-04
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0.326E+02 -.249E+02 0.330E+02 -.328E+02 0.296E+02 -.367E+02 0.290E+00 -.470E+01 0.370E+01 -.522E-03 0.532E-04 -.389E-03
0.406E+02 -.273E+02 0.347E+02 -.450E+02 0.279E+02 -.386E+02 0.439E+01 -.596E+00 0.392E+01 -.669E-03 0.839E-04 -.433E-03
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0.452E+02 -.287E+02 -.233E+02 -.495E+02 0.302E+02 0.269E+02 0.432E+01 -.156E+01 -.357E+01 -.853E-03 0.420E-04 0.489E-03
0.752E+02 -.219E+01 0.958E+01 -.808E+02 0.181E+01 -.113E+02 0.560E+01 0.371E+00 0.167E+01 -.952E-03 0.387E-03 0.968E-03
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0.480E+02 0.325E+02 -.634E+01 -.527E+02 -.361E+02 0.656E+01 0.468E+01 0.361E+01 -.228E+00 0.680E-04 -.130E-04 -.644E-03
0.656E+02 0.176E+02 0.127E+02 -.697E+02 -.198E+02 -.164E+02 0.417E+01 0.216E+01 0.376E+01 -.439E-03 0.508E-03 0.212E-03
0.652E+02 0.123E+02 -.858E+01 -.708E+02 -.125E+02 0.101E+02 0.556E+01 0.224E+00 -.156E+01 -.755E-03 0.177E-03 0.674E-03
-.621E+02 -.321E+02 -.495E+02 0.661E+02 0.337E+02 0.533E+02 -.403E+01 -.166E+01 -.384E+01 0.380E-03 0.257E-03 0.146E-03
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0.113E+02 -.708E+01 0.422E+02 -.105E+02 0.738E+01 -.481E+02 -.761E+00 -.302E+00 0.589E+01 -.436E-03 -.886E-04 0.379E-03
0.484E+02 -.339E+02 0.470E+02 -.522E+02 0.367E+02 -.504E+02 0.384E+01 -.283E+01 0.331E+01 -.415E-03 -.307E-03 0.385E-03
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0.552E+02 0.318E+02 0.184E+02 -.601E+02 -.352E+02 -.185E+02 0.486E+01 0.337E+01 0.988E-01 0.200E-03 0.176E-03 -.297E-03
0.412E+02 0.309E+02 0.388E+02 -.444E+02 -.353E+02 -.412E+02 0.323E+01 0.445E+01 0.244E+01 0.741E-03 0.274E-04 -.207E-03
0.477E+02 0.294E+02 0.114E+02 -.536E+02 -.294E+02 -.122E+02 0.588E+01 0.216E-01 0.828E+00 0.616E-03 0.360E-04 -.281E-03
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0.732E+02 0.117E+02 -.398E-02 -.789E+02 -.125E+02 0.115E+01 0.573E+01 0.787E+00 -.113E+01 0.135E-04 0.386E-03 -.149E-03
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0.242E+02 -.179E+02 -.570E+02 -.266E+02 0.193E+02 0.622E+02 0.241E+01 -.139E+01 -.521E+01 -.576E-04 -.145E-03 -.440E-03
0.227E+02 0.497E+02 0.550E+02 -.227E+02 -.547E+02 -.580E+02 0.387E-01 0.503E+01 0.301E+01 -.352E-03 0.473E-03 0.775E-03
0.379E+02 0.214E+02 0.615E+02 -.414E+02 -.220E+02 -.661E+02 0.352E+01 0.621E+00 0.464E+01 -.837E-04 0.702E-03 0.101E-02
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0.379E+02 -.160E+02 -.445E+02 -.400E+02 0.174E+02 0.498E+02 0.210E+01 -.137E+01 -.534E+01 0.798E-03 -.213E-03 -.145E-03
0.439E+02 -.295E+02 -.179E+02 -.488E+02 0.326E+02 0.183E+02 0.483E+01 -.309E+01 -.424E+00 0.259E-03 0.120E-03 0.684E-04
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0.562E+02 0.229E+01 0.316E+02 -.618E+02 -.413E+01 -.359E+02 0.559E+01 0.182E+01 0.432E+01 0.635E-03 -.153E-03 0.199E-04
0.954E+01 -.184E+02 0.177E+02 -.125E+02 0.202E+02 -.225E+02 0.290E+01 -.184E+01 0.485E+01 0.463E-03 -.121E-03 0.759E-03
-----------------------------------------------------------------------------------------------
0.842E+01 0.436E+01 0.603E+02 -.481E-12 -.338E-12 -.529E-12 -.844E+01 -.440E+01 -.603E+02 -.832E-02 -.176E-01 -.709E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58332 5.95745 11.86626 -0.015254 -0.017254 -0.000216
0.27874 6.68748 12.46390 0.000317 -0.018545 0.010499
0.36570 7.96311 11.88800 -0.009511 -0.016461 0.004141
12.75546 8.04760 10.85813 -0.001418 -0.024197 0.019059
1.28831 8.90496 12.32654 -0.004455 -0.006112 -0.006485
2.10046 8.48486 13.37321 0.001023 0.002021 -0.013843
2.02734 7.19991 0.45941 0.009672 0.004981 0.000378
1.11944 6.24921 0.01120 0.004296 0.002243 -0.000015
2.87946 7.16524 1.67564 -0.006220 0.022392 -0.015277
2.99373 9.31235 0.74513 0.016453 0.017129 0.004369
3.63692 9.05714 3.11090 -0.000373 0.003247 0.002148
4.56976 10.08182 3.25216 -0.001017 0.004491 0.011218
4.65261 10.79413 4.44989 0.003593 0.006906 0.000518
3.79696 10.45885 5.49727 -0.004872 0.000808 0.006453
2.86935 9.41853 5.36392 -0.007888 -0.002497 -0.000490
2.78890 8.71815 4.17461 -0.007633 -0.008472 -0.002187
4.43306 12.25860 7.01653 0.006604 0.010773 0.006345
5.82137 12.35931 7.04800 -0.019418 -0.001611 0.000560
6.43584 0.01778 7.62116 0.005254 0.002144 -0.000707
5.62422 1.02477 8.14547 -0.007071 -0.001203 -0.005402
4.23171 0.93166 8.06992 0.009724 -0.006987 -0.006257
3.62449 13.28085 7.50055 -0.001466 -0.004972 -0.002402
7.17497 2.04732 9.84102 0.004686 0.000119 -0.002460
7.28960 3.41483 10.41441 0.002268 -0.002124 -0.000668
6.32851 4.22756 9.80584 -0.002879 0.014383 0.002689
5.64616 3.43252 8.76579 -0.008914 0.002886 -0.019514
6.11909 5.55665 10.15917 0.005000 -0.003727 0.001660
6.99176 6.03775 11.12553 -0.003606 -0.000477 0.004755
7.97301 5.23259 11.70919 0.002271 -0.012635 0.010436
8.14807 3.88967 11.39833 -0.008146 0.002314 0.001778
8.82360 6.08483 12.56323 0.007741 0.001672 0.018717
7.18137 7.42897 11.61200 0.002895 -0.005345 0.001783
9.23927 8.54025 12.55576 0.000747 0.008223 0.004998
10.24414 8.47826 0.05642 0.001862 0.014803 -0.001146
11.23422 9.44981 0.08450 0.010807 0.015359 -0.009624
11.20128 10.50433 12.64615 -0.004591 -0.008558 -0.007274
10.16389 10.61079 11.72037 0.018310 0.001120 -0.000032
9.18339 9.62680 11.66823 0.006182 -0.000435 0.000918
12.55165 11.94364 0.42514 0.002797 0.008323 -0.009798
0.42001 12.10504 0.80099 0.005337 0.007526 0.005112
0.73745 12.50103 2.10536 0.008530 0.002762 0.011220
13.17691 12.76816 2.99649 0.000478 -0.001131 -0.000772
11.84297 12.74606 2.56613 0.009657 -0.000503 0.002440
11.52465 12.31917 1.29357 0.011826 0.006251 -0.004076
12.52379 12.28454 5.28998 0.019060 0.013765 0.008649
12.57651 13.00008 6.57034 0.002865 0.006736 0.000160
0.19344 0.48375 6.50522 -0.001482 -0.002901 -0.004762
0.67654 0.53685 5.08003 -0.012363 -0.010351 0.012653
0.61281 1.17339 7.64003 0.004998 -0.000042 -0.000959
13.31520 0.93403 8.78989 0.003187 -0.009058 -0.002491
12.15117 0.17052 8.76525 -0.003797 -0.005141 0.000583
11.75264 12.85925 7.67566 -0.010735 -0.010529 -0.005928
11.45523 0.27685 10.06013 -0.023012 -0.012985 -0.000972
0.04562 1.49296 10.20439 -0.012365 -0.016657 -0.009498
11.92030 1.44406 12.21780 -0.010900 -0.004510 0.012101
10.57007 1.46000 12.61506 -0.000416 -0.000650 0.003995
10.20518 1.90507 0.41419 -0.000540 0.000223 -0.010269
11.17660 2.36826 1.30289 -0.002040 0.003916 -0.012019
12.52237 2.33273 0.92869 -0.008206 0.001161 0.001726
12.89529 1.86236 13.14290 -0.008867 0.000016 0.006928
9.77809 3.36197 3.06296 0.011443 -0.004872 -0.014542
8.83009 4.00765 2.26201 -0.009851 0.006496 0.000998
7.76350 4.69043 2.85410 -0.007062 0.008343 0.008582
7.63294 4.73367 4.24080 -0.002074 0.005003 0.007089
8.57757 4.07124 5.03836 -0.004340 0.005255 0.002499
9.63795 3.38479 4.45875 -0.006597 0.008319 -0.002184
5.39385 5.36049 5.40634 0.019446 0.027979 0.012330
5.11770 6.50401 6.35365 -0.003271 -0.002855 0.004775
6.22749 7.35794 6.34452 -0.006786 -0.011286 -0.003451
7.17250 6.86763 5.31536 -0.031329 -0.004962 0.021973
6.37204 8.43824 7.21315 0.004361 0.002516 -0.003915
5.30199 8.64796 8.07276 -0.006577 0.003066 -0.005052
4.14727 7.86344 8.03182 0.000922 0.011111 -0.001553
4.02422 6.75926 7.18375 -0.005180 -0.002971 -0.003747
3.14281 8.49002 8.94137 0.014725 0.005209 -0.013583
5.10301 9.74929 9.04787 -0.016116 -0.019228 -0.009683
3.03516 10.78275 10.01480 -0.004544 0.001492 -0.009736
1.67083 10.93845 9.74360 -0.010520 0.005147 -0.009982
0.99980 12.10785 10.09533 0.010313 -0.010493 -0.012490
1.70165 13.18880 10.63615 -0.000302 0.012400 0.002545
3.03151 12.99037 11.02493 0.005188 -0.002716 -0.005753
3.69056 11.79287 10.74110 -0.001263 0.002549 -0.009341
1.48331 3.64526 10.05608 0.015031 0.002792 -0.008217
0.08467 3.06815 10.20765 -0.008599 -0.002613 -0.001094
12.55745 3.56081 9.21908 0.016903 -0.001279 0.008635
12.95434 4.27668 8.14099 -0.007782 0.001884 -0.001123
0.89362 4.53090 7.86349 0.005683 0.013660 -0.017889
1.84974 4.18530 8.75598 0.008152 0.012314 0.003157
11.06405 5.84402 7.92956 -0.006480 -0.001279 0.019600
10.85478 6.97027 7.01388 -0.001568 0.004221 0.003860
11.49938 6.68485 5.80115 -0.001644 0.007261 0.017009
12.28905 5.44001 5.98985 -0.001420 0.012540 0.009367
11.37185 7.51166 4.68716 -0.002684 0.004711 0.000115
10.61146 8.65813 4.90159 0.003199 -0.003081 -0.002152
10.08905 8.99018 6.15358 -0.004167 0.006284 -0.012624
10.16911 8.15257 7.25427 0.000583 0.008308 0.003096
9.31023 10.23906 6.02837 0.005584 -0.011429 -0.002088
10.07600 9.64249 3.92312 -0.002167 0.001956 -0.014402
8.58739 11.67405 4.14614 0.002230 -0.012077 0.005980
7.79229 11.56420 3.00071 -0.001428 -0.002035 -0.001937
6.99600 12.63519 2.59055 0.011943 -0.017488 0.000866
7.02965 0.35088 3.33820 -0.009111 0.013384 -0.004907
7.86885 0.47482 4.45107 0.010056 -0.006183 0.008138
8.63091 12.88522 4.84974 0.001949 0.000594 0.008085
5.57822 1.71453 1.94463 -0.000192 -0.008104 -0.000160
4.39025 2.44457 2.04931 0.003065 -0.004036 0.008430
3.74852 2.85734 0.88400 0.008848 -0.002895 0.011704
4.27355 2.53838 13.09892 0.001929 -0.004138 0.005635
5.45718 1.80522 13.01824 0.002192 -0.003643 0.004585
6.12878 1.40040 0.70033 -0.003891 -0.004768 -0.000193
12.04246 6.85204 10.95217 -0.006357 -0.011161 0.006406
3.37719 8.48384 1.83594 0.003419 -0.001036 0.004013
6.18241 2.13453 8.83156 0.008552 0.005980 -0.002200
8.38244 7.42050 12.36431 -0.007735 0.003648 0.008984
13.35637 12.98185 4.39499 0.007598 0.005030 -0.001219
12.27997 1.02094 10.90373 0.004974 -0.007076 0.005726
6.70723 5.61282 4.89897 -0.004176 -0.006399 0.001551
3.74297 9.65858 9.47958 -0.009094 0.005975 -0.005652
12.03415 5.00927 7.33715 0.012073 0.010362 -0.001044
9.28425 10.55401 4.66576 -0.005703 -0.000084 0.002382
3.75356 11.08483 6.71832 -0.004028 -0.016195 -0.019867
12.15958 4.83497 12.11221 -0.007118 0.015214 -0.014155
12.51034 8.95437 10.07503 0.003389 0.005819 -0.003079
3.08193 6.23359 2.43898 -0.004813 -0.010427 0.007302
3.29860 10.48663 0.60676 0.002562 -0.010096 0.014667
12.22936 11.44890 12.63943 0.002954 0.009631 -0.002480
7.75870 1.03281 10.18046 0.012033 -0.020474 0.017607
4.78982 3.80958 7.97744 -0.013013 -0.000232 -0.016692
9.74395 5.72325 13.27871 0.013736 -0.001070 0.012445
6.46841 8.39865 11.40231 -0.020567 0.020760 -0.013379
10.92564 2.74477 2.61512 -0.000901 0.007792 0.002950
11.91631 11.24968 5.04922 0.017985 0.024222 0.002353
1.50485 1.27347 4.57659 -0.007752 -0.012033 0.010373
10.31107 13.28572 10.31079 0.029090 0.017426 -0.019958
2.24687 3.71450 11.02589 0.008546 0.007356 -0.017503
1.23346 1.00865 10.84065 -0.007900 -0.007852 -0.008721
4.69397 4.41270 5.11732 0.000493 -0.001216 -0.004723
8.16638 7.42706 4.87308 -0.020391 -0.005524 0.001155
2.00343 8.09072 9.15291 0.015329 -0.000111 -0.005528
5.91626 10.58750 9.39043 -0.019491 -0.003108 0.000186
6.19892 1.42247 3.14681 0.014242 -0.012088 0.015921
10.50969 5.63683 9.00790 0.000067 -0.003897 -0.007644
13.04064 4.87617 5.21439 -0.001676 0.003980 -0.017879
8.75420 10.85720 6.93283 -0.003101 -0.001393 0.018482
10.21766 9.66080 2.71542 -0.001525 0.002683 -0.001608
1.32725 9.91279 11.91918 0.017148 0.003225 0.016153
1.02664 5.26249 0.46570 -0.015865 -0.002832 -0.012241
5.20511 10.35105 2.41089 -0.001044 0.004931 0.014966
5.36018 11.61561 4.54480 0.001389 0.000237 0.007189
2.19150 9.20292 6.19067 0.000778 -0.004288 -0.011718
2.04857 7.92693 4.05851 -0.001713 0.001472 -0.004653
6.46460 11.55303 6.70241 -0.003423 0.001688 0.002101
7.51943 0.07264 7.70864 0.005729 0.016747 0.013905
3.60781 1.71413 8.49546 0.005635 -0.002000 0.001552
2.54694 13.14001 7.49364 -0.006778 -0.013483 -0.006171
5.35708 6.17645 9.68983 -0.004278 -0.004870 -0.013188
8.92693 3.28103 11.85724 0.007039 0.005549 0.013264
10.26767 7.66778 0.77670 -0.007676 0.006353 -0.003647
12.01008 9.40338 0.84702 0.008014 0.013440 -0.005018
10.11812 11.46068 11.04239 0.013878 -0.000302 -0.001191
8.37979 9.71733 10.93828 0.003238 -0.012468 0.002155
1.21625 11.84392 0.10405 0.005921 0.001986 0.005755
1.77948 12.53198 2.42406 0.009525 0.001053 0.013709
11.04553 13.03943 3.24832 0.001901 0.000332 0.000462
10.48523 12.25129 0.97613 0.002929 -0.000445 -0.009383
1.47668 1.83591 7.60852 0.000027 -0.006637 0.003631
10.88917 12.19174 7.70718 0.007705 0.006259 -0.002651
9.80308 1.08948 11.93745 -0.002930 -0.002964 0.000118
9.15726 1.86814 0.71051 -0.002065 -0.003231 -0.010685
13.28175 2.64961 1.64531 0.000258 0.000442 0.003928
0.48258 1.85604 12.88712 -0.002849 0.000426 0.010613
8.96071 4.04507 1.18413 -0.004897 0.002236 -0.011786
7.04653 5.22545 2.22972 -0.000775 0.000660 -0.008188
8.48803 4.11822 6.12583 -0.001585 0.000089 0.011047
10.38668 2.87899 5.07039 -0.002927 0.005007 0.005342
7.24696 9.08850 7.22132 -0.014284 -0.000151 0.006689
3.12832 6.14236 7.16660 0.004240 -0.001001 -0.007513
1.09578 10.13772 9.28626 -0.006165 -0.005595 -0.005382
13.40088 12.09897 9.93523 0.002386 -0.015233 -0.011293
3.59372 0.32117 11.54182 0.001969 -0.001421 -0.000289
4.73037 11.67244 11.03404 -0.009672 0.014753 0.002764
13.22139 3.33334 11.21683 0.005054 -0.000035 -0.001438
11.50052 3.39697 9.42395 -0.003599 -0.008923 0.011383
1.16769 5.00787 6.92176 -0.005181 -0.007305 0.003721
2.90312 4.39784 8.57758 -0.002274 -0.000434 -0.016404
11.80750 7.26069 3.71963 -0.009407 0.010821 -0.013609
9.71764 8.39900 8.21566 0.003244 -0.012451 0.007228
7.77314 10.62637 2.44616 -0.010913 0.000667 -0.007018
6.34112 12.52113 1.72804 0.003911 -0.010062 -0.004315
7.85274 1.41092 5.00573 0.008269 -0.006403 0.004072
9.26154 12.97955 5.73158 -0.004884 0.006647 0.003889
4.00003 2.69298 3.03714 0.009160 -0.001402 0.013379
2.82868 3.43979 0.96047 0.013227 0.001580 0.010811
5.87614 1.52758 12.05106 -0.001977 0.000316 -0.009517
7.06455 0.84898 0.62309 0.006902 -0.005841 -0.006490
11.25829 6.60185 10.34141 -0.002928 -0.011473 0.001632
3.75498 2.86542 12.19991 -0.006862 -0.003057 -0.007556
-----------------------------------------------------------------------------------
total drift: -0.025695 -0.059698 0.033206
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4881309381 eV
energy without entropy= -1428.5373363237 energy(sigma->0) = -1428.50453273
d Force = 0.9124431E-03[ 0.345E-03, 0.148E-02] d Energy = 0.9148214E-03-0.238E-05
d Force = 0.3284629E+00[ 0.326E+00, 0.331E+00] d Ewald = 0.3284628E+00 0.190E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000915 1 .order -0.000912 -0.001479 -0.000345
(g-gl).g = 0.395E-02 g.g = 0.398E-02 gl.gl = 0.212E-01
g(Force) = 0.398E-02 g(Stress)= 0.000E+00 ortho = 0.363E-03
gamma = 0.18665
trial = 0.36538
opt step = 0.47668 (harmonic = 0.47668) maximal distance =0.00093851
next E = -1428.488181 (d E = -0.00097)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.4150606E-04 (-0.8013870E-03)
number of electron 692.0000041 magnetization
augmentation part 29.5077554 magnetization
free energy = -0.142848817653E+04 energy without entropy= -0.142853744379E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) :-0.1601553E-04 (-0.2177710E-04)
number of electron 692.0000041 magnetization
augmentation part 29.5077029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9826
0.9826
free energy = -0.142848819255E+04 energy without entropy= -0.142853742737E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) : 0.1579479E-05 (-0.7673875E-06)
number of electron 692.0000041 magnetization
augmentation part 29.5077029 magnetization
free energy = -0.142848819097E+04 energy without entropy= -0.142853743732E+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 -57.1266 2 -55.2133 3 -55.2325 4 -57.1515 5 -55.0756
6 -55.2790 7 -55.2948 8 -55.1802 9 -57.2177 10 -57.2361
11 -55.3242 12 -54.4086 13 -54.2926 14 -55.8390 15 -54.3452
16 -54.4629 17 -55.6551 18 -54.2364 19 -54.3366 20 -55.3793
21 -54.3883 22 -54.2264 23 -57.4014 24 -55.5127 25 -55.5099
26 -57.4449 27 -55.4145 28 -55.5195 29 -55.4846 30 -55.3340
31 -57.3806 32 -57.4303 33 -55.3039 34 -54.1049 35 -54.0608
36 -55.4203 37 -53.8645 38 -54.1285 39 -55.5662 40 -54.1318
41 -54.2998 42 -55.2491 43 -54.2611 44 -54.1214 45 -57.2987
46 -55.3219 47 -55.4026 48 -57.2904 49 -55.2689 50 -55.4734
51 -55.2431 52 -55.1883 53 -56.9305 54 -57.4857 55 -55.3616
56 -54.1946 57 -54.2805 58 -55.6904 59 -54.1698 60 -54.2644
61 -55.9702 62 -54.3745 63 -54.5514 64 -55.3983 65 -54.6574
66 -54.5007 67 -57.2122 68 -55.3827 69 -55.3831 70 -57.2751
71 -55.2210 72 -55.3281 73 -55.3739 74 -55.3029 75 -57.3170
76 -57.1685 77 -55.3054 78 -54.1641 79 -54.2177 80 -55.7446
81 -54.1311 82 -54.1834 83 -56.4331 84 -55.0187 85 -55.0185
86 -56.0353 87 -55.1733 88 -54.6100 89 -57.8558 90 -55.5862
91 -55.5931 92 -57.7068 93 -55.3990 94 -55.4285 95 -55.4084
96 -55.3872 97 -57.3359 98 -57.2801 99 -55.4426 100 -54.5336
101 -54.4216 102 -55.8508 103 -54.3046 104 -54.5123 105 -55.4498
106 -53.7763 107 -53.8375 108 -53.6400 109 -53.9675 110 -54.0307
111 -70.2513 112 -70.5904 113 -70.8909 114 -70.8551 115 -70.6763
116 -70.5546 117 -70.5825 118 -70.6808 119 -71.1729 120 -70.7808
121 -77.2368 122 -75.8220 123 -75.7980 124 -75.9237 125 -75.9752
126 -76.8565 127 -76.0777 128 -76.1690 129 -76.1261 130 -76.1389
131 -77.2846 132 -76.0802 133 -75.9274 134 -75.5096 135 -75.7386
136 -77.1728 137 -75.8440 138 -76.0097 139 -76.0023 140 -75.8745
141 -77.1099 142 -76.6741 143 -76.4286 144 -76.0493 145 -75.9665
146 -37.9394 147 -38.0880 148 -37.5964 149 -37.6058 150 -37.7279
151 -37.7412 152 -37.4657 153 -37.4906 154 -37.7330 155 -37.6322
156 -38.3943 157 -38.2029 158 -37.2691 159 -37.4021 160 -36.9430
161 -37.2674 162 -37.3266 163 -37.4121 164 -37.5681 165 -37.4320
166 -38.2687 167 -38.0955 168 -37.2313 169 -37.7033 170 -37.3964
171 -37.4212 172 -37.6080 173 -37.7078 174 -38.0180 175 -37.8533
176 -38.1501 177 -38.2467 178 -37.2532 179 -37.6615 180 -37.3571
181 -37.1888 182 -37.8545 183 -38.0973 184 -38.1656 185 -37.7293
186 -38.3126 187 -38.3473 188 -37.6862 189 -37.7306 190 -37.5823
191 -37.7982 192 -36.8678 193 -37.0260 194 -37.3263 195 -37.5643
196 -39.8318 197 -36.8068
E-fermi : -0.3779 XC(G=0): -7.3710 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9652 2.00000
2 -22.6449 2.00000
3 -22.6303 2.00000
4 -22.6118 2.00000
5 -22.5920 2.00000
6 -22.5651 2.00000
7 -22.5237 2.00000
8 -22.5141 2.00000
9 -22.4455 2.00000
10 -22.4230 2.00000
11 -22.3812 2.00000
12 -22.3722 2.00000
13 -22.3298 2.00000
14 -22.2904 2.00000
15 -22.2029 2.00000
16 -22.0837 2.00000
17 -22.0710 2.00000
18 -21.9594 2.00000
19 -21.9133 2.00000
20 -21.8696 2.00000
21 -21.8667 2.00000
22 -21.8510 2.00000
23 -21.7688 2.00000
24 -21.7196 2.00000
25 -21.4716 2.00000
26 -20.2478 2.00000
27 -19.9444 2.00000
28 -19.8843 2.00000
29 -19.8441 2.00000
30 -19.7527 2.00000
31 -19.7154 2.00000
32 -19.7090 2.00000
33 -19.6672 2.00000
34 -19.6214 2.00000
35 -19.3633 2.00000
36 -18.1358 2.00000
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40 -17.7304 2.00000
41 -17.2591 2.00000
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49 -16.5737 2.00000
50 -16.3806 2.00000
51 -15.9979 2.00000
52 -15.9362 2.00000
53 -15.8366 2.00000
54 -15.7309 2.00000
55 -15.5992 2.00000
56 -15.3391 2.00000
57 -15.2449 2.00000
58 -15.2431 2.00000
59 -15.0389 2.00000
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61 -14.9664 2.00000
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63 -14.7300 2.00000
64 -14.7005 2.00000
65 -14.4000 2.00000
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69 -14.1739 2.00000
70 -14.1558 2.00000
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72 -14.0111 2.00000
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94 -11.7219 2.00000
95 -11.6743 2.00000
96 -11.5985 2.00000
97 -11.4372 2.00000
98 -11.4255 2.00000
99 -11.3013 2.00000
100 -11.1967 2.00000
101 -11.1477 2.00000
102 -11.0495 2.00000
103 -11.0197 2.00000
104 -10.9692 2.00000
105 -10.9519 2.00000
106 -10.8769 2.00000
107 -10.8108 2.00000
108 -10.6685 2.00000
109 -10.6302 2.00000
110 -10.5474 2.00000
111 -10.5219 2.00000
112 -10.5105 2.00000
113 -10.3988 2.00000
114 -10.3560 2.00000
115 -10.3117 2.00000
116 -10.2456 2.00000
117 -10.2431 2.00000
118 -10.1811 2.00000
119 -10.1626 2.00000
120 -10.0820 2.00000
121 -10.0330 2.00000
122 -9.9835 2.00000
123 -9.8986 2.00000
124 -9.7774 2.00000
125 -9.6879 2.00000
126 -9.5477 2.00000
127 -9.4471 2.00000
128 -9.3964 2.00000
129 -9.3050 2.00000
130 -9.1982 2.00000
131 -9.1499 2.00000
132 -9.0920 2.00000
133 -9.0720 2.00000
134 -9.0186 2.00000
135 -8.9332 2.00000
136 -8.8375 2.00000
137 -8.7933 2.00000
138 -8.7764 2.00000
139 -8.7678 2.00000
140 -8.6855 2.00000
141 -8.6730 2.00000
142 -8.4459 2.00000
143 -8.3781 2.00000
144 -8.3244 2.00000
145 -8.2615 2.00000
146 -8.1183 2.00000
147 -8.0817 2.00000
148 -8.0644 2.00000
149 -7.9938 2.00000
150 -7.8779 2.00000
151 -7.8423 2.00000
152 -7.8266 2.00000
153 -7.7756 2.00000
154 -7.7587 2.00000
155 -7.6871 2.00000
156 -7.6492 2.00000
157 -7.6054 2.00000
158 -7.5537 2.00000
159 -7.5057 2.00000
160 -7.4000 2.00000
161 -7.3676 2.00000
162 -7.3218 2.00000
163 -7.2748 2.00000
164 -7.1935 2.00000
165 -7.1714 2.00000
166 -7.1358 2.00000
167 -7.1201 2.00000
168 -7.1012 2.00000
169 -7.0954 2.00000
170 -7.0748 2.00000
171 -7.0332 2.00000
172 -7.0100 2.00000
173 -7.0003 2.00000
174 -6.9811 2.00000
175 -6.9387 2.00000
176 -6.9114 2.00000
177 -6.8894 2.00000
178 -6.8677 2.00000
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180 -6.8006 2.00000
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183 -6.7264 2.00000
184 -6.7167 2.00000
185 -6.6668 2.00000
186 -6.6602 2.00000
187 -6.6352 2.00000
188 -6.6136 2.00000
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190 -6.5495 2.00000
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192 -6.4541 2.00000
193 -6.4343 2.00000
194 -6.4156 2.00000
195 -6.3748 2.00000
196 -6.3555 2.00000
197 -6.3534 2.00000
198 -6.3316 2.00000
199 -6.3120 2.00000
200 -6.2705 2.00000
201 -6.2457 2.00000
202 -6.2037 2.00000
203 -6.1734 2.00000
204 -6.1603 2.00000
205 -6.1240 2.00000
206 -6.1016 2.00000
207 -6.0821 2.00000
208 -6.0760 2.00000
209 -6.0283 2.00000
210 -6.0035 2.00000
211 -5.9841 2.00000
212 -5.9704 2.00000
213 -5.9285 2.00000
214 -5.9220 2.00000
215 -5.8947 2.00000
216 -5.8814 2.00000
217 -5.8671 2.00000
218 -5.8432 2.00000
219 -5.8279 2.00000
220 -5.8022 2.00000
221 -5.7736 2.00000
222 -5.7454 2.00000
223 -5.7319 2.00000
224 -5.6903 2.00000
225 -5.6701 2.00000
226 -5.6606 2.00000
227 -5.6154 2.00000
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230 -5.5286 2.00000
231 -5.5095 2.00000
232 -5.4972 2.00000
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234 -5.4402 2.00000
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236 -5.3762 2.00000
237 -5.3542 2.00000
238 -5.3318 2.00000
239 -5.3069 2.00000
240 -5.2832 2.00000
241 -5.2607 2.00000
242 -5.2319 2.00000
243 -5.2159 2.00000
244 -5.1873 2.00000
245 -5.1644 2.00000
246 -5.1564 2.00000
247 -5.0957 2.00000
248 -5.0763 2.00000
249 -5.0689 2.00000
250 -5.0505 2.00000
251 -5.0319 2.00000
252 -4.9855 2.00000
253 -4.9536 2.00000
254 -4.9394 2.00000
255 -4.9131 2.00000
256 -4.8943 2.00000
257 -4.8270 2.00000
258 -4.8150 2.00000
259 -4.7896 2.00000
260 -4.7584 2.00000
261 -4.7444 2.00000
262 -4.7097 2.00000
263 -4.6705 2.00000
264 -4.6176 2.00000
265 -4.6043 2.00000
266 -4.5379 2.00000
267 -4.4639 2.00000
268 -4.3743 2.00000
269 -4.3179 2.00000
270 -4.2947 2.00000
271 -4.2721 2.00000
272 -4.1224 2.00000
273 -4.1202 2.00000
274 -4.0907 2.00000
275 -4.0569 2.00000
276 -3.9688 2.00000
277 -3.9661 2.00000
278 -3.8444 2.00000
279 -3.7891 2.00000
280 -3.6859 2.00000
281 -3.5858 2.00000
282 -3.5411 2.00000
283 -3.4280 2.00000
284 -3.4211 2.00000
285 -3.4010 2.00000
286 -3.3831 2.00000
287 -3.2433 2.00000
288 -3.1133 2.00000
289 -3.0401 2.00000
290 -2.9656 2.00000
291 -2.9113 2.00000
292 -2.8826 2.00000
293 -2.8520 2.00000
294 -2.8482 2.00000
295 -2.8230 2.00000
296 -2.7891 2.00000
297 -2.7610 2.00000
298 -2.7307 2.00000
299 -2.7198 2.00000
300 -2.6588 2.00000
301 -2.6130 2.00000
302 -2.6031 2.00000
303 -2.5767 2.00000
304 -2.5369 2.00000
305 -2.4915 2.00000
306 -2.4698 2.00000
307 -2.4502 2.00000
308 -2.3714 2.00000
309 -2.3550 2.00000
310 -2.3484 2.00000
311 -2.3323 2.00000
312 -2.2971 2.00000
313 -2.2780 2.00000
314 -2.2685 2.00000
315 -2.2115 2.00000
316 -2.1962 2.00000
317 -2.1692 2.00000
318 -2.0524 2.00000
319 -1.9654 2.00000
320 -1.9151 2.00000
321 -1.8768 2.00000
322 -1.8372 2.00000
323 -1.8268 2.00000
324 -1.7963 2.00000
325 -1.7835 2.00000
326 -1.7701 2.00000
327 -1.7522 2.00000
328 -1.7216 2.00000
329 -1.6714 2.00000
330 -1.6258 2.00000
331 -1.6198 2.00000
332 -1.5437 2.00000
333 -1.5314 2.00000
334 -1.4862 2.00000
335 -1.4744 2.00000
336 -1.4477 2.00000
337 -1.4331 2.00000
338 -1.3908 2.00000
339 -1.3634 2.00000
340 -1.2944 2.00000
341 -1.1870 2.00000
342 -0.8750 2.00247
343 -0.6994 2.04543
344 -0.6273 2.07077
345 -0.5369 1.97744
346 -0.5135 1.90388
347 0.5164 -0.00000
348 0.6081 -0.00000
349 0.8106 -0.00000
350 0.8691 -0.00000
351 1.0449 -0.00000
352 1.1704 -0.00000
353 1.6272 -0.00000
354 1.6475 -0.00000
355 1.7949 -0.00000
356 1.8189 -0.00000
357 1.8727 -0.00000
358 1.9352 -0.00000
359 1.9531 -0.00000
360 2.1375 -0.00000
361 2.1997 -0.00000
362 2.7045 -0.00000
363 2.9404 -0.00000
364 3.0391 -0.00000
365 3.0516 -0.00000
366 3.1010 -0.00000
367 3.1917 -0.00000
368 3.2193 -0.00000
369 3.2481 -0.00000
370 3.3273 -0.00000
371 3.3414 -0.00000
372 3.3812 -0.00000
373 3.4073 -0.00000
374 3.5036 -0.00000
375 3.5689 -0.00000
376 3.5700 -0.00000
377 3.6160 -0.00000
378 3.6375 -0.00000
379 3.7171 -0.00000
380 3.8049 -0.00000
381 3.8394 -0.00000
382 4.0163 -0.00000
383 4.0974 -0.00000
384 4.2015 -0.00000
385 4.4263 -0.00000
386 4.5859 -0.00000
387 4.6290 -0.00000
388 4.6580 -0.00000
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391 4.7515 -0.00000
392 4.7916 -0.00000
393 4.8242 -0.00000
394 4.8471 -0.00000
395 4.8943 -0.00000
396 4.9631 0.00000
397 4.9805 0.00000
398 5.0093 0.00000
399 5.0310 0.00000
400 5.0579 0.00000
401 5.0737 0.00000
402 5.1197 0.00000
403 5.1279 0.00000
404 5.1599 0.00000
405 5.2479 0.00000
406 5.2766 0.00000
407 5.4034 0.00000
408 5.4506 0.00000
409 5.4999 0.00000
410 5.5650 0.00000
411 5.6374 0.00000
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413 5.7405 0.00000
414 5.8314 0.00000
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417 6.0189 0.00000
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419 6.1790 0.00000
420 6.2080 0.00000
421 6.2494 0.00000
422 6.3124 0.00000
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424 6.3930 0.00000
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428 6.5993 0.00000
429 6.6274 0.00000
430 6.7041 0.00000
431 6.7293 0.00000
432 6.7509 0.00000
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434 6.8123 0.00000
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440 7.0311 0.00000
441 7.0378 0.00000
442 7.0650 0.00000
443 7.1081 0.00000
444 7.1601 0.00000
445 7.1773 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.120 -4.355 -0.448 -0.027 -0.310 -0.105 -0.003 -0.069
-4.355 2.231 0.283 0.050 0.238 0.067 0.002 0.045
-0.448 0.283 1.885 -0.200 0.247 0.204 -0.039 0.035
-0.027 0.050 -0.200 1.397 0.208 -0.039 0.118 0.027
-0.310 0.238 0.247 0.208 1.530 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.069 0.045 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3807.08170 77.65964 -3008.88654 -190.46717 2259.00750 1113.13239
Hartree 5998.49227 9646.32226 6497.34062 -306.45072 1151.20685 203.94866
E(xc) -2772.53009 -2774.41926 -2772.23653 0.92342 5.79853 4.87046
Local -10826.23083-18450.40070-12181.97099 522.49370 -3338.90888 -1237.85204
n-local -1260.06174 -1258.71515 -1257.84798 -8.36620 -0.16807 -5.28334
augment 137.07818 139.32661 140.83428 -0.35256 2.30136 0.27744
Kinetic 11609.69235 11703.62883 11664.16883 -13.66261 -79.82101 -74.02312
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3424742 -16.2986902 -18.2992313 4.1178490 -0.5837163 5.0704518
in kB -13.3334576 -10.6829628 -11.9942158 2.6990407 -0.3825963 3.3234234
external PRESSURE = -12.0035454 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
-----------------------------------------------------------------------------------------------
-.481E+02 -.131E+02 -.760E+02 0.516E+02 0.142E+02 0.782E+02 -.356E+01 -.114E+01 -.225E+01 0.957E-03 0.720E-03 0.537E-04
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-----------------------------------------------------------------------------------------------
0.843E+01 0.434E+01 0.604E+02 0.125E-11 0.604E-12 0.156E-12 -.848E+01 -.438E+01 -.603E+02 0.190E-01 -.909E-02 -.369E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58319 5.95735 11.86620 -0.015576 -0.020742 0.001816
0.27872 6.68738 12.46392 -0.001179 -0.019674 0.010002
0.36565 7.96297 11.88805 -0.007263 -0.012624 0.004545
12.75536 8.04746 10.85816 0.004347 -0.025194 0.025298
1.28836 8.90495 12.32655 -0.005737 -0.006217 -0.007647
2.10057 8.48489 13.37319 -0.000125 0.001776 -0.015354
2.02737 7.19994 0.45934 0.009773 0.002365 0.001493
1.11947 6.24917 0.01123 0.003106 0.003669 -0.002132
2.87939 7.16518 1.67557 -0.005320 0.033302 -0.018845
2.99381 9.31237 0.74515 0.019317 0.022974 0.006783
3.63689 9.05717 3.11105 0.002659 0.004622 -0.003922
4.56981 10.08192 3.25223 -0.003284 0.001139 0.010202
4.65264 10.79420 4.44992 0.006276 0.009636 0.000626
3.79692 10.45877 5.49714 -0.005894 0.003990 0.013703
2.86924 9.41842 5.36383 -0.005514 0.002183 0.004018
2.78882 8.71807 4.17462 -0.009105 -0.010647 -0.003839
4.43288 12.25853 7.01654 0.018050 0.013579 0.005929
5.82134 12.35934 7.04802 -0.025460 0.001772 0.002183
6.43589 0.01783 7.62116 0.005233 -0.000810 -0.002022
5.62431 1.02475 8.14542 -0.013803 0.001783 -0.004349
4.23168 0.93161 8.06988 0.016352 -0.011411 -0.008422
3.62441 13.28077 7.50050 0.000594 -0.000337 -0.000116
7.17506 2.04742 9.84109 -0.000514 -0.001460 -0.007668
7.28956 3.41479 10.41435 0.006400 0.001231 0.004389
6.32849 4.22747 9.80578 -0.002542 0.021974 0.005600
5.64621 3.43256 8.76576 -0.012028 -0.000890 -0.023887
6.11912 5.55665 10.15919 0.007145 -0.007991 0.001969
6.99180 6.03775 11.12562 -0.009066 -0.003626 -0.000459
7.97298 5.23263 11.70928 0.003598 -0.018231 0.010270
8.14804 3.88966 11.39836 -0.011851 0.006175 -0.000158
8.82355 6.08482 12.56331 0.010790 0.004814 0.021725
7.18126 7.42884 11.61194 0.010827 -0.003739 0.007499
9.23928 8.54033 12.55582 -0.001396 0.005374 0.004512
10.24415 8.47833 0.05646 0.003497 0.017929 -0.002566
11.23432 9.44991 0.08447 0.008599 0.013463 -0.010824
11.20146 10.50446 12.64609 -0.010519 -0.014166 -0.006962
10.16397 10.61079 11.72032 0.017959 -0.000716 0.000459
9.18340 9.62682 11.66821 0.008968 0.000142 0.002724
12.55173 11.94379 0.42516 0.000855 0.004855 -0.015144
0.42007 12.10509 0.80104 0.005073 0.008926 0.007464
0.73750 12.50106 2.10548 0.010702 0.002040 0.008127
13.17702 12.76816 2.99658 -0.003915 -0.001492 -0.002628
11.84300 12.74604 2.56611 0.011257 -0.000635 0.002083
11.52466 12.31919 1.29349 0.013373 0.008021 0.000490
12.52384 12.28453 5.28993 0.018901 0.017826 0.014276
12.57647 13.00011 6.57036 0.005390 0.007096 -0.002398
0.19343 0.48378 6.50533 -0.000784 -0.004497 -0.011868
0.67659 0.53687 5.07995 -0.016228 -0.012417 0.021554
0.61289 1.17340 7.64004 0.007009 0.001451 -0.001330
13.31518 0.93389 8.78976 0.005139 -0.005417 0.005087
12.15116 0.17046 8.76518 -0.003942 -0.004102 0.004120
11.75264 12.85925 7.67565 -0.017651 -0.016155 -0.007046
11.45531 0.27689 10.06016 -0.038438 -0.021745 -0.002385
0.04560 1.49283 10.20441 -0.011033 -0.014669 -0.012136
11.92026 1.44403 12.21781 -0.011047 -0.004722 0.014496
10.57006 1.45997 12.61501 -0.002959 -0.000358 0.005674
10.20513 1.90508 0.41416 0.001021 0.000276 -0.012074
11.17651 2.36833 1.30287 0.000661 0.002791 -0.013612
12.52234 2.33276 0.92878 -0.005989 0.001247 0.000201
12.89530 1.86238 13.14300 -0.010949 -0.001548 0.005147
9.77798 3.36205 3.06292 0.017955 -0.008523 -0.014864
8.83005 4.00769 2.26198 -0.010479 0.006786 0.001837
7.76353 4.69044 2.85416 -0.008940 0.009416 0.010211
7.63285 4.73377 4.24094 0.002950 0.001948 0.001687
8.57756 4.07128 5.03837 -0.005482 0.005934 0.003933
9.63791 3.38486 4.45871 -0.008446 0.009517 -0.003374
5.39386 5.36025 5.40625 0.023309 0.047310 0.022726
5.11766 6.50401 6.35371 -0.000418 -0.005374 0.001307
6.22745 7.35799 6.34457 -0.006800 -0.017085 -0.007493
7.17252 6.86757 5.31535 -0.041170 -0.002339 0.030277
6.37204 8.43824 7.21312 0.007837 0.006657 -0.003315
5.30204 8.64796 8.07265 -0.013062 0.005445 0.000567
4.14726 7.86340 8.03170 0.000492 0.016692 0.002832
4.02416 6.75926 7.18374 -0.007414 -0.006606 -0.005472
3.14272 8.49005 8.94132 0.021053 0.004043 -0.017152
5.10294 9.74941 9.04796 -0.016986 -0.028950 -0.018139
3.03513 10.78274 10.01468 -0.003978 0.005416 -0.007679
1.67080 10.93843 9.74350 -0.012373 0.001961 -0.011973
0.99979 12.10786 10.09524 0.014338 -0.011938 -0.012286
1.70172 13.18872 10.63609 -0.003909 0.017093 0.002884
3.03157 12.99038 11.02491 0.004493 0.000908 -0.004666
3.69051 11.79295 10.74104 -0.000562 -0.000989 -0.010920
1.48333 3.64533 10.05601 0.019660 0.003377 -0.006738
0.08488 3.06816 10.20761 -0.020373 -0.003312 0.001367
12.55730 3.56083 9.21901 0.027895 -0.003632 0.013204
12.95445 4.27669 8.14102 -0.016394 0.002785 -0.001715
0.89354 4.53090 7.86356 0.010092 0.018791 -0.028336
1.84969 4.18542 8.75589 0.015079 0.010739 0.007746
11.06407 5.84406 7.92956 -0.008261 -0.004118 0.026700
10.85473 6.97039 7.01398 0.003317 -0.001703 -0.000270
11.49936 6.68499 5.80116 -0.001445 0.004455 0.020864
12.28904 5.44014 5.98986 -0.002738 0.013199 0.011584
11.37185 7.51167 4.68715 -0.003718 0.007785 0.000015
10.61147 8.65814 4.90154 0.000961 -0.001707 0.000305
10.08907 8.99010 6.15359 -0.005280 0.010651 -0.016717
10.16912 8.15258 7.25430 0.000511 0.009094 0.001532
9.31021 10.23905 6.02836 0.009431 -0.017310 -0.003512
10.07593 9.64256 3.92310 -0.000255 -0.000262 -0.017550
8.58740 11.67403 4.14620 0.001239 -0.013539 0.003579
7.79233 11.56417 3.00077 -0.002404 -0.003056 -0.003484
6.99605 12.63514 2.59056 0.011244 -0.017121 0.000614
7.02976 0.35075 3.33824 -0.014389 0.019674 -0.007069
7.86890 0.47474 4.45109 0.007846 -0.001798 0.007747
8.63090 12.88515 4.84973 0.003810 0.001178 0.011413
5.57825 1.71442 1.94479 -0.000944 -0.007738 -0.009668
4.39038 2.44448 2.04939 -0.000373 -0.002317 0.008645
3.74865 2.85728 0.88409 0.009642 -0.003523 0.009345
4.27353 2.53836 13.09891 0.002673 -0.004498 0.008497
5.45712 1.80524 13.01825 0.004756 -0.005569 0.005258
6.12874 1.40038 0.70041 -0.007715 -0.002566 -0.002040
12.04238 6.85215 10.95210 -0.007885 -0.022636 0.012002
3.37726 8.48393 1.83599 0.001407 -0.003742 0.002197
6.18245 2.13460 8.83147 0.010559 0.005291 -0.001012
8.38235 7.42050 12.36445 -0.006877 0.003567 0.008794
13.35639 12.98187 4.39502 0.008732 0.005006 -0.003172
12.27974 1.02074 10.90379 0.016310 -0.001348 0.005675
6.70726 5.61286 4.89911 -0.004805 -0.013036 -0.001711
3.74298 9.65868 9.47949 -0.013399 0.003923 -0.005386
12.03424 5.00933 7.33722 0.010638 0.014158 -0.003533
9.28422 10.55400 4.66574 -0.005426 -0.000187 0.003174
3.75355 11.08490 6.71836 -0.007580 -0.024146 -0.026076
12.15940 4.83477 12.11216 -0.006047 0.022190 -0.017260
12.51046 8.95421 10.07521 0.001855 0.012848 -0.008991
3.08184 6.23370 2.43889 -0.004353 -0.016690 0.011735
3.29870 10.48677 0.60690 0.001054 -0.015286 0.014964
12.22932 11.44892 12.63933 0.008186 0.015371 0.001276
7.75863 1.03287 10.18050 0.013988 -0.022846 0.019545
4.78979 3.80947 7.97734 -0.011983 0.000167 -0.015733
9.74401 5.72335 13.27877 0.011838 -0.000941 0.011091
6.46850 8.39856 11.40229 -0.024911 0.024495 -0.015651
10.92571 2.74479 2.61498 -0.007002 0.011820 0.008009
11.91635 11.24971 5.04925 0.016997 0.021475 0.000913
1.50490 1.27349 4.57669 -0.004839 -0.009901 0.007841
10.31094 13.28570 10.31071 0.037284 0.021080 -0.022813
2.24700 3.71455 11.02580 0.007394 0.007484 -0.020292
1.23346 1.00871 10.84061 -0.007289 -0.011704 -0.009289
4.69390 4.41274 5.11734 -0.004594 -0.011177 -0.008977
8.16621 7.42711 4.87314 -0.013382 -0.002095 -0.002586
2.00343 8.09061 9.15284 0.013624 -0.000057 -0.004843
5.91618 10.58751 9.39043 -0.015977 0.001973 0.002785
6.19883 1.42252 3.14670 0.023455 -0.019865 0.026608
10.50965 5.63671 9.00798 0.002348 -0.002926 -0.013202
13.04051 4.87629 5.21435 -0.000601 0.003337 -0.019982
8.75429 10.85706 6.93287 -0.005290 0.001212 0.021264
10.21767 9.66082 2.71534 -0.002649 0.003192 0.002172
1.32741 9.91292 11.91930 0.016115 0.000160 0.016358
1.02648 5.26244 0.46559 -0.014741 -0.003527 -0.010836
5.20516 10.35113 2.41096 -0.001211 0.004562 0.014635
5.36035 11.61577 4.54484 -0.002288 -0.003454 0.007432
2.19146 9.20285 6.19062 0.000697 -0.004257 -0.011679
2.04843 7.92683 4.05847 -0.000131 0.002901 -0.004752
6.46447 11.55315 6.70247 -0.000558 -0.002085 0.000589
7.51947 0.07282 7.70879 0.005586 0.015730 0.013220
3.60798 1.71400 8.49542 0.001989 0.001982 0.003546
2.54695 13.13987 7.49357 -0.009856 -0.013223 -0.005905
5.35712 6.17633 9.68977 -0.005160 -0.003351 -0.013457
8.92688 3.28117 11.85729 0.009035 0.003206 0.014241
10.26756 7.66782 0.77664 -0.006862 0.005725 -0.002170
12.01013 9.40351 0.84694 0.009697 0.013028 -0.003370
10.11827 11.46067 11.04243 0.013353 0.001494 -0.003291
8.37981 9.71718 10.93832 0.002073 -0.011458 0.000626
1.21624 11.84394 0.10413 0.007736 0.001586 0.004669
1.77954 12.53200 2.42417 0.009407 0.000888 0.013586
11.04558 13.03942 3.24830 0.001540 0.000347 0.000631
10.48528 12.25128 0.97606 0.001631 -0.000451 -0.009899
1.47685 1.83600 7.60853 -0.003170 -0.009182 0.003983
10.88904 12.19164 7.70717 0.012113 0.009669 -0.002696
9.80299 1.08944 11.93741 -0.001299 -0.002685 0.000874
9.15726 1.86810 0.71041 -0.003883 -0.003161 -0.009969
13.28184 2.64964 1.64540 -0.002317 -0.000261 0.002560
0.48257 1.85605 12.88721 -0.002027 0.000354 0.010546
8.96068 4.04507 1.18411 -0.005154 0.002478 -0.012148
7.04662 5.22538 2.22970 -0.001879 0.001616 -0.008488
8.48800 4.11822 6.12587 -0.001102 -0.000080 0.010318
10.38653 2.87911 5.07036 -0.000504 0.003454 0.006561
7.24699 9.08861 7.22138 -0.016288 -0.002183 0.006265
3.12821 6.14225 7.16653 0.006672 0.001067 -0.007156
1.09563 10.13758 9.28617 -0.003550 -0.001921 -0.003497
13.40096 12.09879 9.93513 -0.000589 -0.013961 -0.011408
3.59382 0.32124 11.54187 0.000095 -0.003981 -0.001972
4.73028 11.67260 11.03408 -0.009268 0.013985 0.002376
13.22139 3.33336 11.21693 0.007339 -0.001302 -0.006154
11.50053 3.39689 9.42407 -0.006455 -0.008850 0.010985
1.16774 5.00789 6.92164 -0.007716 -0.010161 0.009376
2.90321 4.39785 8.57744 -0.006242 -0.000867 -0.015985
11.80736 7.26082 3.71962 -0.007790 0.009326 -0.015664
9.71774 8.39884 8.21559 0.000785 -0.010423 0.011413
7.77302 10.62640 2.44607 -0.009935 0.000934 -0.005693
6.34116 12.52103 1.72801 0.004884 -0.009521 -0.003095
7.85282 1.41090 5.00580 0.008125 -0.008829 0.002519
9.26150 12.97964 5.73161 -0.005128 0.005703 0.003125
4.00013 2.69296 3.03719 0.009320 -0.001563 0.013258
2.82890 3.43973 0.96052 0.010937 0.002991 0.011590
5.87609 1.52760 12.05101 -0.002392 0.000532 -0.007603
7.06444 0.84904 0.62305 0.009925 -0.007782 -0.006359
11.25827 6.60171 10.34145 -0.004377 -0.010401 -0.000320
3.75501 2.86534 12.19992 -0.007992 -0.002278 -0.008172
-----------------------------------------------------------------------------------
total drift: -0.027077 -0.055645 0.032753
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4881909709 eV
energy without entropy= -1428.5374373150 energy(sigma->0) = -1428.50460642
d Force = 0.5880890E-04[ 0.124E-04, 0.105E-03] d Energy = 0.6003286E-04-0.122E-05
d Force = 0.9916061E-01[ 0.990E-01, 0.994E-01] d Ewald = 0.9916099E-01-0.379E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.6339788E-03 (-0.7748138E-02)
number of electron 692.0000039 magnetization
augmentation part 29.5074195 magnetization
free energy = -0.142848882653E+04 energy without entropy= -0.142853814200E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.1484720E-03 (-0.1913157E-03)
number of electron 692.0000039 magnetization
augmentation part 29.5073978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8569
0.8569
free energy = -0.142848897500E+04 energy without entropy= -0.142853838747E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.1330310E-04 (-0.6168690E-05)
number of electron 692.0000039 magnetization
augmentation part 29.5074877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
0.9485 1.7483
free energy = -0.142848896170E+04 energy without entropy= -0.142853834210E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) : 0.2603934E-05 (-0.3789249E-05)
number of electron 692.0000039 magnetization
augmentation part 29.5074877 magnetization
free energy = -0.142848895909E+04 energy without entropy= -0.142853839484E+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 -57.1286 2 -55.2131 3 -55.2331 4 -57.1502 5 -55.0763
6 -55.2791 7 -55.2952 8 -55.1802 9 -57.2160 10 -57.2366
11 -55.3235 12 -54.4081 13 -54.2919 14 -55.8388 15 -54.3440
16 -54.4621 17 -55.6546 18 -54.2362 19 -54.3368 20 -55.3790
21 -54.3882 22 -54.2264 23 -57.4023 24 -55.5139 25 -55.5107
26 -57.4460 27 -55.4151 28 -55.5207 29 -55.4855 30 -55.3348
31 -57.3821 32 -57.4301 33 -55.3035 34 -54.1051 35 -54.0604
36 -55.4194 37 -53.8644 38 -54.1284 39 -55.5662 40 -54.1323
41 -54.3002 42 -55.2494 43 -54.2618 44 -54.1220 45 -57.2978
46 -55.3213 47 -55.4021 48 -57.2891 49 -55.2690 50 -55.4729
51 -55.2421 52 -55.1878 53 -56.9307 54 -57.4852 55 -55.3620
56 -54.1950 57 -54.2812 58 -55.6910 59 -54.1707 60 -54.2651
61 -55.9710 62 -54.3753 63 -54.5521 64 -55.3994 65 -54.6581
66 -54.5011 67 -57.2117 68 -55.3831 69 -55.3834 70 -57.2749
71 -55.2215 72 -55.3283 73 -55.3742 74 -55.3034 75 -57.3162
76 -57.1670 77 -55.3050 78 -54.1633 79 -54.2168 80 -55.7444
81 -54.1305 82 -54.1827 83 -56.4329 84 -55.0190 85 -55.0183
86 -56.0351 87 -55.1724 88 -54.6092 89 -57.8572 90 -55.5856
91 -55.5928 92 -57.7058 93 -55.3986 94 -55.4278 95 -55.4082
96 -55.3864 97 -57.3354 98 -57.2811 99 -55.4431 100 -54.5336
101 -54.4221 102 -55.8525 103 -54.3048 104 -54.5121 105 -55.4507
106 -53.7769 107 -53.8375 108 -53.6411 109 -53.9682 110 -54.0316
111 -70.2526 112 -70.5898 113 -70.8918 114 -70.8561 115 -70.6762
116 -70.5520 117 -70.5855 118 -70.6811 119 -71.1731 120 -70.7818
121 -77.2356 122 -75.8249 123 -75.7949 124 -75.9194 125 -75.9775
126 -76.8549 127 -76.0765 128 -76.1692 129 -76.1268 130 -76.1362
131 -77.2863 132 -76.0805 133 -75.9256 134 -75.5145 135 -75.7394
136 -77.1735 137 -75.8392 138 -76.0089 139 -76.0012 140 -75.8723
141 -77.1134 142 -76.6768 143 -76.4265 144 -76.0473 145 -75.9682
146 -37.9380 147 -38.0877 148 -37.5966 149 -37.6056 150 -37.7294
151 -37.7424 152 -37.4650 153 -37.4908 154 -37.7323 155 -37.6326
156 -38.3928 157 -38.2018 158 -37.2683 159 -37.4022 160 -36.9439
161 -37.2671 162 -37.3270 163 -37.4126 164 -37.5677 165 -37.4314
166 -38.2689 167 -38.0976 168 -37.2309 169 -37.7042 170 -37.3951
171 -37.4208 172 -37.6071 173 -37.7082 174 -38.0175 175 -37.8529
176 -38.1518 177 -38.2473 178 -37.2507 179 -37.6600 180 -37.3560
181 -37.1891 182 -37.8530 183 -38.0947 184 -38.1681 185 -37.7292
186 -38.3126 187 -38.3494 188 -37.6863 189 -37.7293 190 -37.5823
191 -37.7993 192 -36.8679 193 -37.0262 194 -37.3244 195 -37.5639
196 -39.8347 197 -36.8059
E-fermi : -0.3786 XC(G=0): -7.3710 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9672 2.00000
2 -22.6436 2.00000
3 -22.6309 2.00000
4 -22.6100 2.00000
5 -22.5939 2.00000
6 -22.5621 2.00000
7 -22.5277 2.00000
8 -22.5144 2.00000
9 -22.4439 2.00000
10 -22.4235 2.00000
11 -22.3794 2.00000
12 -22.3715 2.00000
13 -22.3286 2.00000
14 -22.2889 2.00000
15 -22.2042 2.00000
16 -22.0806 2.00000
17 -22.0670 2.00000
18 -21.9585 2.00000
19 -21.9126 2.00000
20 -21.8674 2.00000
21 -21.8638 2.00000
22 -21.8431 2.00000
23 -21.7798 2.00000
24 -21.7192 2.00000
25 -21.4737 2.00000
26 -20.2476 2.00000
27 -19.9432 2.00000
28 -19.8824 2.00000
29 -19.8452 2.00000
30 -19.7536 2.00000
31 -19.7160 2.00000
32 -19.7073 2.00000
33 -19.6692 2.00000
34 -19.6224 2.00000
35 -19.3649 2.00000
36 -18.1362 2.00000
37 -18.0940 2.00000
38 -17.9514 2.00000
39 -17.9031 2.00000
40 -17.7300 2.00000
41 -17.2585 2.00000
42 -17.1108 2.00000
43 -17.0957 2.00000
44 -16.9542 2.00000
45 -16.8844 2.00000
46 -16.8253 2.00000
47 -16.7430 2.00000
48 -16.6685 2.00000
49 -16.5741 2.00000
50 -16.3821 2.00000
51 -15.9978 2.00000
52 -15.9364 2.00000
53 -15.8377 2.00000
54 -15.7313 2.00000
55 -15.5987 2.00000
56 -15.3380 2.00000
57 -15.2454 2.00000
58 -15.2440 2.00000
59 -15.0388 2.00000
60 -14.9867 2.00000
61 -14.9658 2.00000
62 -14.7598 2.00000
63 -14.7300 2.00000
64 -14.7010 2.00000
65 -14.4002 2.00000
66 -14.3116 2.00000
67 -14.2686 2.00000
68 -14.1981 2.00000
69 -14.1739 2.00000
70 -14.1559 2.00000
71 -14.0648 2.00000
72 -14.0116 2.00000
73 -13.9713 2.00000
74 -13.9465 2.00000
75 -13.9092 2.00000
76 -13.8526 2.00000
77 -13.6892 2.00000
78 -13.6227 2.00000
79 -13.4677 2.00000
80 -13.3676 2.00000
81 -13.0201 2.00000
82 -12.8985 2.00000
83 -12.8532 2.00000
84 -12.7803 2.00000
85 -12.6392 2.00000
86 -12.5446 2.00000
87 -12.5214 2.00000
88 -12.4874 2.00000
89 -12.4246 2.00000
90 -12.2628 2.00000
91 -12.1483 2.00000
92 -11.9741 2.00000
93 -11.9593 2.00000
94 -11.7214 2.00000
95 -11.6750 2.00000
96 -11.5986 2.00000
97 -11.4373 2.00000
98 -11.4253 2.00000
99 -11.3025 2.00000
100 -11.1970 2.00000
101 -11.1475 2.00000
102 -11.0496 2.00000
103 -11.0192 2.00000
104 -10.9690 2.00000
105 -10.9518 2.00000
106 -10.8767 2.00000
107 -10.8115 2.00000
108 -10.6686 2.00000
109 -10.6310 2.00000
110 -10.5477 2.00000
111 -10.5221 2.00000
112 -10.5109 2.00000
113 -10.3985 2.00000
114 -10.3563 2.00000
115 -10.3117 2.00000
116 -10.2457 2.00000
117 -10.2436 2.00000
118 -10.1819 2.00000
119 -10.1629 2.00000
120 -10.0819 2.00000
121 -10.0330 2.00000
122 -9.9834 2.00000
123 -9.8986 2.00000
124 -9.7777 2.00000
125 -9.6881 2.00000
126 -9.5479 2.00000
127 -9.4474 2.00000
128 -9.3967 2.00000
129 -9.3049 2.00000
130 -9.1977 2.00000
131 -9.1499 2.00000
132 -9.0921 2.00000
133 -9.0717 2.00000
134 -9.0185 2.00000
135 -8.9331 2.00000
136 -8.8378 2.00000
137 -8.7937 2.00000
138 -8.7772 2.00000
139 -8.7682 2.00000
140 -8.6859 2.00000
141 -8.6733 2.00000
142 -8.4458 2.00000
143 -8.3796 2.00000
144 -8.3247 2.00000
145 -8.2616 2.00000
146 -8.1183 2.00000
147 -8.0817 2.00000
148 -8.0645 2.00000
149 -7.9935 2.00000
150 -7.8781 2.00000
151 -7.8418 2.00000
152 -7.8262 2.00000
153 -7.7751 2.00000
154 -7.7597 2.00000
155 -7.6871 2.00000
156 -7.6488 2.00000
157 -7.6054 2.00000
158 -7.5538 2.00000
159 -7.5058 2.00000
160 -7.3997 2.00000
161 -7.3680 2.00000
162 -7.3223 2.00000
163 -7.2752 2.00000
164 -7.1938 2.00000
165 -7.1718 2.00000
166 -7.1359 2.00000
167 -7.1204 2.00000
168 -7.1015 2.00000
169 -7.0954 2.00000
170 -7.0754 2.00000
171 -7.0333 2.00000
172 -7.0101 2.00000
173 -7.0008 2.00000
174 -6.9817 2.00000
175 -6.9390 2.00000
176 -6.9115 2.00000
177 -6.8895 2.00000
178 -6.8675 2.00000
179 -6.8340 2.00000
180 -6.8003 2.00000
181 -6.7896 2.00000
182 -6.7725 2.00000
183 -6.7264 2.00000
184 -6.7165 2.00000
185 -6.6663 2.00000
186 -6.6608 2.00000
187 -6.6358 2.00000
188 -6.6139 2.00000
189 -6.5647 2.00000
190 -6.5498 2.00000
191 -6.4980 2.00000
192 -6.4541 2.00000
193 -6.4344 2.00000
194 -6.4157 2.00000
195 -6.3746 2.00000
196 -6.3555 2.00000
197 -6.3529 2.00000
198 -6.3313 2.00000
199 -6.3115 2.00000
200 -6.2699 2.00000
201 -6.2455 2.00000
202 -6.2036 2.00000
203 -6.1736 2.00000
204 -6.1601 2.00000
205 -6.1238 2.00000
206 -6.1014 2.00000
207 -6.0820 2.00000
208 -6.0745 2.00000
209 -6.0276 2.00000
210 -6.0028 2.00000
211 -5.9837 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 -3806.63016 76.54082 -3008.47160 -190.25056 2259.17431 1111.82630
Hartree 5998.68673 9645.56055 6497.59157 -306.44447 1151.24829 203.22468
E(xc) -2772.52537 -2774.41644 -2772.23114 0.92651 5.79971 4.87015
Local -10826.82767-18448.57987-12182.65693 522.36885 -3339.09238 -1235.92184
n-local -1260.05591 -1258.70177 -1257.84191 -8.34954 -0.16811 -5.26941
augment 137.07655 139.32697 140.83451 -0.35647 2.30041 0.27744
Kinetic 11609.65770 11703.64105 11664.11633 -13.95628 -79.89614 -74.08221
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3190499 -16.3296040 -18.3600835 3.9380449 -0.6339009 4.9251084
in kB -13.3181042 -10.7032252 -12.0341013 2.5811882 -0.4154898 3.2281582
external PRESSURE = -12.0184769 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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0.732E+02 0.117E+02 -.150E-01 -.789E+02 -.125E+02 0.116E+01 0.573E+01 0.789E+00 -.114E+01 -.301E-03 0.214E-03 0.457E-03
-.336E+02 -.268E+02 0.653E+02 0.352E+02 0.292E+02 -.705E+02 -.153E+01 -.248E+01 0.515E+01 -.609E-04 -.527E-04 0.449E-03
-.414E+02 -.184E+02 0.139E+02 0.471E+02 0.195E+02 -.149E+02 -.576E+01 -.109E+01 0.981E+00 0.110E-03 -.153E-03 0.196E-03
-.408E+02 0.217E+02 0.634E+02 0.432E+02 -.230E+02 -.687E+02 -.234E+01 0.136E+01 0.524E+01 -.957E-04 0.951E-04 -.315E-03
0.242E+02 -.179E+02 -.570E+02 -.266E+02 0.193E+02 0.623E+02 0.241E+01 -.138E+01 -.522E+01 0.207E-03 -.420E-03 0.302E-03
0.227E+02 0.497E+02 0.550E+02 -.227E+02 -.547E+02 -.580E+02 0.430E-01 0.503E+01 0.301E+01 0.428E-03 -.171E-03 -.448E-03
0.378E+02 0.214E+02 0.615E+02 -.414E+02 -.220E+02 -.661E+02 0.352E+01 0.621E+00 0.463E+01 -.189E-04 -.537E-03 -.579E-03
-.758E-01 -.461E+02 -.371E+02 -.371E-01 0.512E+02 0.401E+02 0.120E+00 -.506E+01 -.295E+01 0.495E-03 0.542E-03 0.575E-03
-.276E+02 -.339E+02 -.467E+02 0.309E+02 0.344E+02 0.515E+02 -.334E+01 -.496E+00 -.477E+01 0.364E-03 0.344E-03 0.277E-04
0.379E+02 -.161E+02 -.444E+02 -.400E+02 0.174E+02 0.498E+02 0.210E+01 -.137E+01 -.534E+01 -.753E-03 0.255E-03 0.155E-03
0.440E+02 -.295E+02 -.179E+02 -.488E+02 0.326E+02 0.183E+02 0.483E+01 -.309E+01 -.423E+00 -.772E-03 -.106E-03 -.270E-03
-.145E+02 0.260E+02 0.248E+02 0.167E+02 -.275E+02 -.298E+02 -.222E+01 0.151E+01 0.507E+01 0.462E-03 -.423E-04 -.251E-03
-.398E+02 0.359E+02 0.208E+02 0.448E+02 -.389E+02 -.213E+02 -.495E+01 0.293E+01 0.472E+00 0.942E-03 -.202E-03 -.751E-03
0.562E+02 0.232E+01 0.316E+02 -.618E+02 -.416E+01 -.359E+02 0.559E+01 0.183E+01 0.432E+01 0.134E-03 -.438E-03 0.432E-03
0.955E+01 -.184E+02 0.176E+02 -.125E+02 0.202E+02 -.225E+02 0.290E+01 -.184E+01 0.485E+01 -.432E-03 0.247E-03 -.576E-03
-----------------------------------------------------------------------------------------------
0.839E+01 0.436E+01 0.604E+02 0.382E-12 -.160E-12 0.661E-12 -.840E+01 -.440E+01 -.604E+02 -.116E-01 -.120E-01 0.158E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58263 5.95679 11.86611 0.006949 0.010155 0.004618
0.27865 6.68685 12.46411 -0.008364 -0.012496 0.000989
0.36542 7.96247 11.88824 0.000366 -0.005618 0.008540
12.75521 8.04675 10.85865 0.002435 0.009041 -0.000792
1.28836 8.90484 12.32644 -0.008903 -0.007534 -0.009654
2.10081 8.48499 13.37288 0.003936 0.001773 -0.007223
2.02758 7.20004 0.45921 0.003735 0.003503 -0.005068
1.11959 6.24912 0.01126 0.002449 -0.000421 -0.000172
2.87914 7.16556 1.67513 0.011641 0.005597 0.018103
2.99431 9.31278 0.74529 0.003789 -0.009869 0.004398
3.63686 9.05731 3.11134 0.002836 0.001136 -0.008072
4.56989 10.08215 3.25256 -0.006881 -0.005854 0.004370
4.65282 10.79452 4.45000 -0.000055 0.007138 0.009866
3.79674 10.45865 5.49705 -0.002736 0.004676 0.006564
2.86893 9.41820 5.36369 0.004377 0.008947 0.000652
2.78850 8.71773 4.17457 -0.000318 -0.001267 -0.005032
4.43274 12.25858 7.01666 0.010733 -0.000228 -0.002539
5.82089 12.35945 7.04810 -0.002360 0.006667 0.005213
6.43609 0.01794 7.62115 -0.003946 -0.004269 -0.003015
5.62429 1.02474 8.14524 -0.002154 0.004494 -0.001378
4.23186 0.93133 8.06964 0.006764 -0.006581 -0.004952
3.62422 13.28057 7.50038 0.000365 0.005481 0.003374
7.17526 2.04763 9.84114 0.005038 -0.027705 -0.005996
7.28956 3.41472 10.41430 0.002398 0.010260 0.004008
6.32840 4.22761 9.80572 0.001918 0.006888 0.001261
5.64613 3.43264 8.76531 -0.008447 0.001776 -0.017119
6.11930 5.55652 10.15927 -0.002677 0.002388 -0.002233
6.99176 6.03771 11.12583 -0.004207 -0.010669 0.000686
7.97297 5.23244 11.70965 -0.001294 -0.003311 0.009735
8.14779 3.88972 11.39843 -0.001579 -0.002672 0.004777
8.82361 6.08487 12.56382 0.009310 0.002505 0.017778
7.18118 7.42848 11.61191 -0.004736 0.034505 0.008489
9.23927 8.54060 12.55602 -0.004726 0.001291 0.002203
10.24424 8.47877 0.05652 0.006017 0.016672 -0.001767
11.23467 9.45035 0.08422 0.000259 -0.002344 -0.003002
11.20171 10.50454 12.64584 -0.003894 -0.007251 -0.004156
10.16444 10.61079 11.72022 0.003129 -0.005211 -0.006437
9.18358 9.62687 11.66818 0.012271 0.002292 0.003276
12.55194 11.94421 0.42497 0.002665 0.000649 -0.014276
0.42028 12.10535 0.80126 0.003770 0.008448 0.007871
0.73779 12.50115 2.10589 0.009563 -0.000456 -0.002832
13.17720 12.76814 2.99673 -0.003975 -0.000104 -0.003309
11.84325 12.74600 2.56608 0.005988 0.000356 0.001606
11.52489 12.31935 1.29332 0.008353 0.008974 0.004047
12.52427 12.28476 5.29002 0.013198 0.018795 0.013981
12.57646 13.00029 6.57036 0.001669 0.002750 0.000834
0.19340 0.48379 6.50538 0.003100 -0.000135 -0.009268
0.67645 0.53672 5.08009 -0.006154 -0.003656 0.018577
0.61319 1.17344 7.64005 0.001495 -0.002689 -0.002951
13.31522 0.93350 8.78952 0.003056 -0.000745 0.013610
12.15110 0.17024 8.76509 -0.006200 -0.007270 0.000698
11.75238 12.85900 7.67552 -0.006460 -0.005499 -0.004538
11.45489 0.27666 10.06019 0.016417 -0.000939 -0.020415
0.04537 1.49229 10.20428 -0.009122 -0.002181 -0.007043
11.92000 1.44388 12.21805 0.002907 -0.004450 0.009061
10.56998 1.45988 12.61499 -0.012020 -0.004077 -0.000545
10.20504 1.90510 0.41390 -0.001697 0.003065 -0.004654
11.17631 2.36853 1.30262 0.002187 0.001850 -0.008055
12.52218 2.33284 0.92899 0.002935 0.003206 0.000409
12.89516 1.86242 13.14330 -0.011144 -0.004564 -0.001699
9.77801 3.36210 3.06260 0.010562 -0.003141 -0.003863
8.82980 4.00788 2.26194 -0.003896 0.002841 -0.001569
7.76346 4.69063 2.85447 -0.008787 0.008659 0.006360
7.63268 4.73402 4.24128 0.008447 -0.004198 -0.008593
8.57744 4.07148 5.03847 -0.004308 0.004647 0.008229
9.63769 3.38515 4.45856 -0.003849 0.005831 -0.006601
5.39427 5.36045 5.40640 -0.014858 0.006952 0.013617
5.11755 6.50392 6.35386 -0.000623 -0.007637 -0.001283
6.22725 7.35782 6.34458 -0.006226 -0.004161 0.004835
7.17193 6.86739 5.31580 -0.012750 0.009936 0.014912
6.37217 8.43835 7.21301 -0.003503 -0.000199 -0.002357
5.30195 8.64803 8.07241 -0.008685 0.005932 0.001002
4.14725 7.86357 8.03147 -0.003634 0.007155 -0.002226
4.02390 6.75914 7.18363 -0.003355 -0.000704 -0.002135
3.14284 8.49017 8.94096 0.010803 0.001982 -0.012028
5.10251 9.74923 9.04789 -0.001477 -0.011932 -0.015430
3.03500 10.78279 10.01427 -0.004975 0.012312 -0.002652
1.67055 10.93842 9.74308 -0.002217 -0.012795 -0.014648
0.99998 12.10768 10.09486 0.008225 0.003866 -0.005706
1.70183 13.18880 10.63601 -0.005979 0.007938 -0.001628
3.03177 12.99041 11.02478 -0.005700 0.012351 -0.002409
3.69038 11.79312 10.74073 -0.000420 -0.010170 -0.013104
1.48368 3.64554 10.05574 0.007514 -0.000966 -0.010365
0.08502 3.06813 10.20753 -0.020515 -0.007090 0.004290
12.55740 3.56081 9.21905 0.019460 -0.005131 0.015678
12.95445 4.27675 8.14108 -0.011746 0.004548 -0.004800
0.89352 4.53119 7.86330 0.013873 0.008541 -0.009945
1.84981 4.18588 8.75581 0.008653 0.011337 -0.005097
11.06398 5.84409 7.92999 0.004827 0.002666 -0.001875
10.85468 6.97064 7.01420 0.005514 -0.007866 0.003693
11.49931 6.68540 5.80151 0.001435 0.001595 0.010414
12.28897 5.44063 5.99006 0.010635 0.000369 -0.001804
11.37180 7.51181 4.68713 -0.002628 0.004900 0.003657
10.61153 8.65814 4.90142 -0.005840 0.006590 -0.004255
10.08903 8.99007 6.15335 -0.004335 0.007512 -0.006718
10.16917 8.15273 7.25438 0.001252 0.009826 -0.008885
9.31031 10.23876 6.02830 -0.003538 -0.001281 0.011852
10.07576 9.64272 3.92276 0.003758 -0.007972 0.000821
8.58744 11.67378 4.14640 -0.003918 -0.005658 0.000309
7.79238 11.56406 3.00086 0.003023 -0.011073 -0.001067
6.99634 12.63475 2.59058 -0.001779 0.004676 -0.002527
7.02979 0.35078 3.33820 -0.001633 0.004138 -0.000014
7.86914 0.47452 4.45126 -0.003663 0.005373 -0.002737
8.63094 12.88501 4.84991 0.004489 -0.004672 0.008272
5.57831 1.71406 1.94500 -0.001106 -0.005019 -0.009522
4.39068 2.44423 2.04971 -0.003459 -0.000334 0.010074
3.74911 2.85709 0.88445 0.005402 -0.001900 0.003733
4.27354 2.53826 13.09904 0.000918 -0.003006 0.006399
5.45707 1.80521 13.01836 0.007129 -0.008202 -0.002765
6.12855 1.40028 0.70057 0.000182 -0.006773 -0.006787
12.04208 6.85204 10.95212 -0.008274 -0.034101 0.018052
3.37744 8.48408 1.83612 -0.001939 -0.005013 -0.003372
6.18272 2.13484 8.83126 0.005661 -0.003408 -0.003466
8.38203 7.42053 12.36489 -0.000732 0.004872 0.007972
13.35659 12.98201 4.39503 0.006035 0.002595 0.000039
12.27948 1.02024 10.90403 0.026253 0.005603 0.002886
6.70726 5.61274 4.89942 -0.011992 -0.009639 0.001436
3.74279 9.65896 9.47918 -0.013041 -0.007732 -0.009281
12.03461 5.00968 7.33735 0.000463 0.016448 -0.001274
9.28405 10.55396 4.66575 -0.000661 -0.006064 0.004837
3.75342 11.08471 6.71804 -0.005727 -0.015794 -0.014168
12.15889 4.83465 12.11178 -0.016598 -0.005367 -0.010763
12.51075 8.95405 10.07548 0.004972 -0.008540 0.007887
3.08157 6.23368 2.43887 -0.011215 0.010638 -0.012218
3.29894 10.48683 0.60745 0.008320 0.014006 0.008591
12.22933 11.44922 12.63912 0.014425 0.018721 0.003376
7.75869 1.03264 10.18088 0.000820 0.002209 0.009788
4.78954 3.80922 7.97688 -0.008030 0.000649 -0.011935
9.74436 5.72357 13.27908 0.007107 -0.000150 0.008250
6.46833 8.39875 11.40201 -0.004866 -0.005930 -0.010349
10.92575 2.74502 2.61479 -0.011794 0.011885 0.007671
11.91669 11.25013 5.04933 0.011225 0.011372 -0.001467
1.50493 1.27337 4.57702 -0.005789 -0.009839 0.007718
10.31122 13.28599 10.31018 -0.021529 -0.003700 -0.007604
2.24743 3.71477 11.02527 0.013398 0.006620 -0.009280
1.23337 1.00865 10.84037 -0.006320 -0.013708 -0.007156
4.69367 4.41267 5.11725 0.022187 0.021970 0.000946
8.16562 7.42718 4.87324 -0.022335 -0.007732 0.003513
2.00366 8.09034 9.15263 0.016165 0.002771 -0.005275
5.91573 10.58757 9.39048 -0.020366 -0.007202 -0.001215
6.19901 1.42233 3.14687 0.022323 -0.018412 0.025002
10.50959 5.63640 9.00794 -0.007298 -0.005511 0.005952
13.04019 4.87662 5.21395 -0.012339 0.012855 -0.004298
8.75439 10.85675 6.93329 0.004308 -0.008797 0.001879
10.21763 9.66090 2.71520 -0.002970 0.005296 -0.007633
1.32805 9.91321 11.91982 0.010935 -0.006849 0.013909
1.02588 5.26227 0.46516 -0.009963 -0.002885 -0.006558
5.20525 10.35138 2.41136 -0.001127 0.003428 0.012743
5.36070 11.61607 4.54505 -0.005861 -0.006541 0.007736
2.19135 9.20263 6.19034 -0.004013 -0.004876 -0.005247
2.04812 7.92664 4.05833 -0.001558 0.000099 -0.005990
6.46415 11.55340 6.70262 -0.000595 -0.004898 -0.000427
7.51965 0.07350 7.70933 0.003380 0.010992 0.010004
3.60838 1.71373 8.49538 -0.000239 0.002963 0.003512
2.54682 13.13933 7.49332 -0.010499 -0.010520 -0.004613
5.35715 6.17601 9.68943 -0.000739 -0.004186 -0.009631
8.92692 3.28156 11.85763 0.005163 0.002962 0.010978
10.26722 7.66798 0.77646 -0.003659 0.008645 -0.001052
12.01039 9.40402 0.84672 0.011148 0.012688 -0.002238
10.11882 11.46066 11.04246 0.012195 0.002910 -0.005877
8.37989 9.71668 10.93841 0.001720 -0.008075 -0.001376
1.21634 11.84402 0.10437 0.010027 0.001765 0.003916
1.77983 12.53205 2.42463 0.008846 0.000642 0.013165
11.04572 13.03942 3.24826 0.003324 -0.000755 -0.000755
10.48543 12.25126 0.97574 0.005378 0.000619 -0.007546
1.47720 1.83605 7.60862 -0.004850 -0.010395 0.004188
10.88892 12.19156 7.70709 0.006976 0.005170 -0.003771
9.80275 1.08929 11.93733 0.002704 -0.000942 0.004049
9.15718 1.86797 0.71001 -0.005468 -0.002379 -0.008538
13.28203 2.64970 1.64563 -0.009997 -0.002233 -0.001816
0.48251 1.85607 12.88757 -0.004483 -0.000166 0.010131
8.96051 4.04512 1.18388 -0.008123 0.003631 -0.005730
7.04680 5.22524 2.22951 -0.004757 0.003894 -0.006533
8.48794 4.11822 6.12614 -0.000091 -0.000461 0.005364
10.38618 2.87945 5.07041 0.000392 0.003036 0.005807
7.24679 9.08883 7.22163 -0.010357 -0.000093 0.004258
3.12808 6.14201 7.16627 0.005712 0.001812 -0.006160
1.09526 10.13724 9.28590 0.000780 0.004731 -0.000046
13.40112 12.09816 9.93472 -0.000507 -0.010372 -0.010279
3.59406 0.32133 11.54197 -0.002352 -0.008434 -0.004714
4.72994 11.67319 11.03422 -0.004998 0.009776 0.001097
13.22149 3.33338 11.21704 0.010108 -0.004067 -0.012202
11.50045 3.39658 9.42451 0.002617 -0.006370 0.007351
1.16774 5.00778 6.92152 -0.006870 -0.005626 0.000862
2.90331 4.39786 8.57686 -0.005682 0.000191 -0.014520
11.80693 7.26127 3.71936 -0.005887 0.006206 -0.014103
9.71799 8.39831 8.21561 -0.004487 -0.004173 0.018300
7.77258 10.62648 2.44577 -0.007388 0.000211 -0.002937
6.34133 12.52063 1.72788 0.008878 -0.009167 0.001618
7.85315 1.41073 5.00600 0.007946 -0.010090 0.001637
9.26131 12.97994 5.73175 -0.001997 0.003227 0.006176
4.00050 2.69287 3.03752 0.009325 -0.001549 0.012535
2.82957 3.43964 0.96082 0.006621 0.005657 0.013099
5.87593 1.52766 12.05076 -0.003868 0.001538 0.000899
7.06432 0.84906 0.62286 0.009210 -0.007785 -0.005064
11.25816 6.60122 10.34154 -0.007324 -0.007719 -0.003572
3.75494 2.86512 12.19981 -0.006159 -0.002862 -0.001226
-----------------------------------------------------------------------------------
total drift: -0.022820 -0.056548 0.037772
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4889590942 eV
energy without entropy= -1428.5383948380 energy(sigma->0) = -1428.50543768
d Force = 0.7604774E-03[ 0.445E-03, 0.108E-02] d Energy = 0.7681233E-03-0.765E-05
d Force = 0.2523474E+00[ 0.251E+00, 0.253E+00] d Ewald = 0.2523474E+00-0.807E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000768 1 .order -0.000760 -0.001076 -0.000445
(g-gl).g = 0.313E-02 g.g = 0.323E-02 gl.gl = 0.398E-02
g(Force) = 0.323E-02 g(Stress)= 0.000E+00 ortho = 0.111E-03
gamma = 0.78664
trial = 0.32451
opt step = 0.55333 (harmonic = 0.55333) maximal distance =0.00115095
next E = -1428.489108 (d E = -0.00092)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.9757190E-04 (-0.3858390E-02)
number of electron 692.0000037 magnetization
augmentation part 29.5072540 magnetization
free energy = -0.142848905927E+04 energy without entropy= -0.142853855106E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.7564327E-04 (-0.9761392E-04)
number of electron 692.0000037 magnetization
augmentation part 29.5072596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8455
0.8455
free energy = -0.142848913491E+04 energy without entropy= -0.142853872340E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 756
total energy-change (2. order) : 0.7250957E-05 (-0.2958209E-05)
number of electron 692.0000037 magnetization
augmentation part 29.5072596 magnetization
free energy = -0.142848912766E+04 energy without entropy= -0.142853870164E+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 -55.2125 3 -55.2329 4 -57.1490 5 -55.0759
6 -55.2785 7 -55.2952 8 -55.1801 9 -57.2140 10 -57.2372
11 -55.3224 12 -54.4074 13 -54.2915 14 -55.8381 15 -54.3432
16 -54.4618 17 -55.6543 18 -54.2359 19 -54.3371 20 -55.3787
21 -54.3880 22 -54.2271 23 -57.4022 24 -55.5148 25 -55.5111
26 -57.4463 27 -55.4153 28 -55.5216 29 -55.4860 30 -55.3352
31 -57.3827 32 -57.4293 33 -55.3036 34 -54.1051 35 -54.0608
36 -55.4201 37 -53.8648 38 -54.1285 39 -55.5666 40 -54.1327
41 -54.3009 42 -55.2505 43 -54.2620 44 -54.1221 45 -57.2979
46 -55.3213 47 -55.4022 48 -57.2891 49 -55.2694 50 -55.4728
51 -55.2417 52 -55.1880 53 -56.9328 54 -57.4842 55 -55.3632
56 -54.1961 57 -54.2824 58 -55.6924 59 -54.1717 60 -54.2657
61 -55.9715 62 -54.3757 63 -54.5523 64 -55.4003 65 -54.6584
66 -54.5008 67 -57.2106 68 -55.3834 69 -55.3838 70 -57.2748
71 -55.2217 72 -55.3282 73 -55.3744 74 -55.3039 75 -57.3158
76 -57.1658 77 -55.3046 78 -54.1631 79 -54.2161 80 -55.7439
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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 -3806.31105 75.75240 -3008.17905 -190.09806 2259.29232 1110.90566
Hartree 5998.78276 9645.07149 6497.83254 -306.44601 1151.31486 202.63577
E(xc) -2772.52208 -2774.41448 -2772.22730 0.92887 5.80059 4.87005
Local -10827.20440-18447.34330-12183.21772 522.29759 -3339.26385 -1234.47034
n-local -1260.05244 -1258.69644 -1257.83917 -8.33089 -0.16775 -5.26188
augment 137.07473 139.32687 140.83459 -0.36011 2.29985 0.27746
Kinetic 11609.62155 11703.65426 11664.08132 -14.17546 -79.94522 -74.11814
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3118525 -16.3501017 -18.4156901 3.8159281 -0.6691993 4.8385877
in kB -13.3133866 -10.7166604 -12.0705486 2.5011468 -0.4386261 3.1714482
external PRESSURE = -12.0335319 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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-----------------------------------------------------------------------------------------------
0.834E+01 0.437E+01 0.604E+02 -.860E-12 0.114E-11 -.504E-12 -.835E+01 -.441E+01 -.605E+02 -.122E-01 -.969E-02 0.480E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58224 5.95640 11.86604 0.021329 0.029944 0.006549
0.27860 6.68647 12.46425 -0.013158 -0.007324 -0.005312
0.36527 7.96212 11.88837 0.004977 -0.001477 0.010493
12.75509 8.04624 10.85899 0.000599 0.032605 -0.017653
1.28837 8.90476 12.32636 -0.010040 -0.007798 -0.010331
2.10099 8.48506 13.37267 0.007126 0.001333 -0.002388
2.02773 7.20011 0.45911 0.000210 0.003868 -0.009473
1.11967 6.24909 0.01128 0.001672 -0.003868 0.000937
2.87897 7.16582 1.67482 0.023449 -0.013865 0.042983
2.99467 9.31307 0.74539 -0.005870 -0.032388 0.003690
3.63684 9.05741 3.11154 0.002460 -0.001747 -0.010662
4.56995 10.08232 3.25280 -0.009353 -0.010017 0.000748
4.65295 10.79475 4.45005 -0.004741 0.004520 0.015535
3.79662 10.45856 5.49698 -0.000352 0.005586 0.001601
2.86870 9.41804 5.36359 0.010488 0.013134 -0.001806
2.78827 8.71748 4.17453 0.005310 0.005551 -0.005318
4.43264 12.25862 7.01675 0.005418 -0.009461 -0.008454
5.82057 12.35953 7.04816 0.013520 0.009819 0.007393
6.43623 0.01801 7.62114 -0.010778 -0.005863 -0.003298
5.62428 1.02474 8.14512 0.006190 0.005765 0.000019
4.23199 0.93113 8.06947 0.000105 -0.003317 -0.002685
3.62409 13.28043 7.50029 -0.000011 0.008567 0.004964
7.17539 2.04777 9.84118 0.008935 -0.045782 -0.004609
7.28956 3.41466 10.41426 -0.000176 0.016398 0.004012
6.32834 4.22771 9.80569 0.005204 -0.002984 -0.001479
5.64607 3.43269 8.76500 -0.005956 0.003254 -0.012643
6.11943 5.55643 10.15932 -0.009565 0.009270 -0.005260
6.99173 6.03768 11.12598 -0.001003 -0.016561 0.001989
7.97297 5.23231 11.70990 -0.005612 0.006467 0.009883
8.14761 3.88977 11.39847 0.005365 -0.008788 0.008820
8.82365 6.08491 12.56418 0.008250 0.001192 0.015802
7.18112 7.42824 11.61189 -0.015820 0.060852 0.009374
9.23927 8.54079 12.55616 -0.006649 -0.000416 0.000429
10.24431 8.47907 0.05655 0.006587 0.015887 -0.001614
11.23493 9.45066 0.08404 -0.004548 -0.012012 0.000807
11.20188 10.50460 12.64566 0.000598 -0.003995 -0.002014
10.16477 10.61078 11.72014 -0.005334 -0.008120 -0.010577
9.18370 9.62690 11.66816 0.015135 0.002445 0.003883
12.55209 11.94451 0.42484 0.004009 -0.001006 -0.012385
0.42043 12.10553 0.80142 0.001964 0.007885 0.007142
0.73800 12.50121 2.10617 0.008005 -0.001603 -0.007910
13.17733 12.76813 2.99684 -0.004019 0.000783 -0.004251
11.84342 12.74596 2.56606 0.003305 0.001445 0.002036
11.52505 12.31947 1.29321 0.005985 0.009975 0.004788
12.52457 12.28493 5.29009 0.009327 0.019000 0.013233
12.57646 13.00042 6.57036 -0.000574 0.000674 0.003087
0.19338 0.48380 6.50542 0.005644 0.002673 -0.007603
0.67635 0.53661 5.08019 0.000455 0.001664 0.016195
0.61340 1.17348 7.64005 -0.002395 -0.006197 -0.003870
13.31525 0.93321 8.78935 0.001843 0.001547 0.019522
12.15105 0.17009 8.76502 -0.007710 -0.009871 -0.001592
11.75219 12.85882 7.67543 0.001256 0.001996 -0.002523
11.45459 0.27650 10.06021 0.056018 0.014240 -0.032622
0.04522 1.49191 10.20418 -0.007441 0.006173 -0.002972
11.91981 1.44377 12.21822 0.011586 -0.004621 0.005634
10.56992 1.45982 12.61498 -0.017266 -0.006645 -0.004963
10.20498 1.90511 0.41372 -0.003139 0.005229 0.000782
11.17616 2.36867 1.30245 0.003340 0.001340 -0.004397
12.52207 2.33289 0.92913 0.008211 0.004583 0.000615
12.89506 1.86244 13.14351 -0.011682 -0.007053 -0.006464
9.77803 3.36213 3.06237 0.004922 0.001087 0.004094
8.82963 4.00801 2.26191 0.001069 -0.000000 -0.003775
7.76341 4.69076 2.85468 -0.008773 0.008176 0.003222
7.63256 4.73420 4.24152 0.012097 -0.007990 -0.015221
8.57736 4.07161 5.03853 -0.003763 0.004234 0.011240
9.63754 3.38536 4.45845 -0.000538 0.003523 -0.008761
5.39456 5.36058 5.40650 -0.041338 -0.021512 0.007097
5.11747 6.50385 6.35397 -0.000878 -0.008722 -0.002286
6.22711 7.35771 6.34459 -0.005748 0.004457 0.013279
7.17151 6.86727 5.31612 0.006528 0.018290 0.004208
6.37225 8.43842 7.21292 -0.012436 -0.005183 -0.001539
5.30189 8.64807 8.07224 -0.006021 0.006542 0.000835
4.14724 7.86370 8.03130 -0.006992 0.001001 -0.006145
4.02371 6.75906 7.18355 -0.000477 0.003422 -0.000243
3.14293 8.49025 8.94071 0.003873 0.000885 -0.008736
5.10221 9.74910 9.04784 0.009042 0.000288 -0.013676
3.03490 10.78283 10.01398 -0.005612 0.017008 -0.000030
1.67037 10.93842 9.74279 0.004865 -0.022438 -0.017125
1.00011 12.10755 10.09458 0.003617 0.014339 -0.002412
1.70191 13.18885 10.63596 -0.007107 0.001737 -0.005026
3.03191 12.99044 11.02470 -0.012960 0.020213 -0.001414
3.69029 11.79325 10.74051 -0.000162 -0.015605 -0.014898
1.48392 3.64569 10.05555 0.000139 -0.003331 -0.012789
0.08512 3.06811 10.20747 -0.020706 -0.009612 0.006048
12.55747 3.56080 9.21909 0.013717 -0.006321 0.017502
12.95446 4.27680 8.14111 -0.008424 0.005958 -0.006992
0.89350 4.53140 7.86311 0.016523 0.002069 0.003245
1.84990 4.18619 8.75576 0.003998 0.012416 -0.013905
11.06391 5.84410 7.93029 0.014238 0.006629 -0.021611
10.85463 6.97082 7.01435 0.007048 -0.011202 0.006518
11.49927 6.68568 5.80176 0.004546 -0.000799 0.003576
12.28892 5.44098 5.99020 0.019697 -0.007098 -0.010949
11.37176 7.51191 4.68711 -0.001750 0.002545 0.006330
10.61157 8.65814 4.90134 -0.010413 0.011903 -0.007051
10.08901 8.99005 6.15318 -0.003747 0.004861 0.000710
10.16920 8.15284 7.25444 0.002221 0.009731 -0.015875
9.31039 10.23856 6.02826 -0.012335 0.009442 0.023024
10.07564 9.64283 3.92253 0.006395 -0.013758 0.013212
8.58747 11.67359 4.14654 -0.007267 0.000548 -0.001138
7.79241 11.56398 3.00091 0.006035 -0.016486 -0.000565
6.99654 12.63447 2.59060 -0.010367 0.018334 -0.005419
7.02980 0.35080 3.33817 0.006813 -0.005884 0.004761
7.86931 0.47437 4.45138 -0.010470 0.009616 -0.008227
8.63096 12.88491 4.85003 0.005108 -0.007881 0.006952
5.57835 1.71381 1.94515 -0.000399 -0.003600 -0.007428
4.39089 2.44406 2.04994 -0.006182 0.002198 0.010851
3.74943 2.85696 0.88470 0.002608 -0.000696 0.001231
4.27355 2.53819 13.09913 -0.000505 -0.002063 0.004943
5.45704 1.80518 13.01844 0.009718 -0.010914 -0.008091
6.12841 1.40021 0.70068 0.005896 -0.010441 -0.011704
12.04187 6.85196 10.95214 -0.009881 -0.043182 0.022615
3.37757 8.48418 1.83621 -0.004206 -0.005328 -0.007864
6.18291 2.13501 8.83110 0.002785 -0.008760 -0.006220
8.38180 7.42056 12.36520 0.002573 0.004921 0.009073
13.35673 12.98211 4.39503 0.004801 0.001546 0.002561
12.27929 1.01988 10.90420 0.032902 0.009122 0.000922
6.70726 5.61266 4.89963 -0.016875 -0.008277 0.004513
3.74265 9.65915 9.47897 -0.013438 -0.015288 -0.012978
12.03487 5.00993 7.33743 -0.006268 0.019022 0.001213
9.28394 10.55393 4.66576 0.002181 -0.009847 0.005320
3.75333 11.08457 6.71782 -0.004753 -0.009950 -0.005930
12.15852 4.83457 12.11151 -0.024350 -0.021297 -0.008845
12.51096 8.95393 10.07566 0.007103 -0.020602 0.017632
3.08138 6.23367 2.43885 -0.016458 0.027267 -0.026771
3.29910 10.48688 0.60784 0.013042 0.031549 0.006159
12.22934 11.44943 12.63898 0.018568 0.021489 0.003143
7.75873 1.03248 10.18115 -0.008286 0.018078 0.004932
4.78936 3.80903 7.97656 -0.005091 -0.000362 -0.009851
9.74460 5.72372 13.27930 0.003389 0.001828 0.006262
6.46821 8.39888 11.40181 0.008015 -0.025274 -0.007843
10.92578 2.74518 2.61466 -0.014322 0.012150 0.006968
11.91693 11.25042 5.04938 0.008464 0.004893 -0.002893
1.50496 1.27329 4.57726 -0.005700 -0.009838 0.008749
10.31141 13.28620 10.30980 -0.060987 -0.019953 0.001566
2.24772 3.71493 11.02489 0.018259 0.006379 -0.002815
1.23330 1.00861 10.84020 -0.005538 -0.015068 -0.005978
4.69351 4.41263 5.11718 0.039164 0.043629 0.007194
8.16520 7.42723 4.87330 -0.028827 -0.009901 0.007162
2.00382 8.09015 9.15247 0.017080 0.003756 -0.005676
5.91542 10.58762 9.39051 -0.023740 -0.012164 -0.003347
6.19913 1.42219 3.14698 0.020316 -0.017286 0.021693
10.50955 5.63618 9.00792 -0.013529 -0.008014 0.017549
13.03997 4.87686 5.21367 -0.020129 0.019138 0.003943
8.75447 10.85653 6.93359 0.010559 -0.015672 -0.009410
10.21760 9.66096 2.71510 -0.003260 0.006846 -0.013733
1.32850 9.91342 11.92019 0.007473 -0.011484 0.012184
1.02546 5.26215 0.46486 -0.006627 -0.002363 -0.003612
5.20532 10.35156 2.41164 -0.000933 0.002763 0.011487
5.36095 11.61628 4.54520 -0.008356 -0.008719 0.007951
2.19128 9.20248 6.19014 -0.007390 -0.005423 -0.000782
2.04790 7.92651 4.05822 -0.002571 -0.001889 -0.006800
6.46393 11.55358 6.70273 -0.000748 -0.006890 -0.001071
7.51978 0.07397 7.70971 0.001828 0.007792 0.007878
3.60867 1.71355 8.49535 -0.001744 0.003526 0.003498
2.54673 13.13896 7.49314 -0.010625 -0.008777 -0.003728
5.35717 6.17578 9.68918 0.002431 -0.004875 -0.006879
8.92694 3.28184 11.85787 0.002237 0.002908 0.008739
10.26697 7.66809 0.77633 -0.001525 0.010574 -0.000074
12.01057 9.40437 0.84656 0.012059 0.012605 -0.001645
10.11921 11.46066 11.04249 0.011588 0.003658 -0.007494
8.37995 9.71633 10.93847 0.001489 -0.005865 -0.002775
1.21640 11.84407 0.10454 0.011604 0.001971 0.003405
1.78004 12.53208 2.42495 0.008220 0.000491 0.012982
11.04582 13.03941 3.24823 0.004505 -0.001542 -0.001530
10.48554 12.25125 0.97552 0.007910 0.001308 -0.005938
1.47745 1.83609 7.60869 -0.005808 -0.011210 0.004412
10.88884 12.19150 7.70703 0.003266 0.001895 -0.004522
9.80258 1.08919 11.93728 0.005673 0.000350 0.006492
9.15712 1.86788 0.70973 -0.006446 -0.001840 -0.007609
13.28216 2.64974 1.64579 -0.015332 -0.003612 -0.004708
0.48247 1.85609 12.88783 -0.006040 -0.000602 0.009882
8.96040 4.04516 1.18371 -0.010272 0.004396 -0.001172
7.04693 5.22514 2.22939 -0.006683 0.005417 -0.005038
8.48790 4.11822 6.12632 0.000590 -0.000699 0.001877
10.38594 2.87968 5.07044 0.001085 0.002740 0.005435
7.24665 9.08898 7.22180 -0.006133 0.001473 0.002894
3.12798 6.14185 7.16609 0.004950 0.002279 -0.005466
1.09499 10.13700 9.28571 0.003711 0.009306 0.002276
13.40123 12.09772 9.93443 -0.000428 -0.008018 -0.009656
3.59422 0.32140 11.54204 -0.003965 -0.011549 -0.006621
4.72971 11.67360 11.03432 -0.001992 0.006936 0.000170
13.22157 3.33339 11.21713 0.011937 -0.006015 -0.016096
11.50039 3.39635 9.42482 0.008935 -0.004700 0.004830
1.16773 5.00770 6.92144 -0.006271 -0.002483 -0.005055
2.90338 4.39787 8.57646 -0.005365 0.000986 -0.013451
11.80663 7.26158 3.71917 -0.004610 0.004046 -0.012949
9.71817 8.39794 8.21563 -0.008055 0.000074 0.023034
7.77228 10.62654 2.44557 -0.005705 -0.000198 -0.000858
6.34145 12.52035 1.72780 0.011433 -0.009129 0.004783
7.85337 1.41060 5.00614 0.007892 -0.010792 0.001300
9.26118 12.98015 5.73185 0.000041 0.001444 0.008240
4.00077 2.69281 3.03775 0.009316 -0.001602 0.012036
2.83005 3.43958 0.96103 0.003735 0.007395 0.014250
5.87582 1.52771 12.05058 -0.004893 0.002215 0.006879
7.06424 0.84907 0.62272 0.008775 -0.007816 -0.004058
11.25808 6.60088 10.34160 -0.008716 -0.005612 -0.005341
3.75490 2.86496 12.19973 -0.005040 -0.003199 0.003340
-----------------------------------------------------------------------------------
total drift: -0.017681 -0.050208 0.029989
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4891276623 eV
energy without entropy= -1428.5387016356 energy(sigma->0) = -1428.50565232
d Force = 0.1703852E-03[ 0.270E-04, 0.314E-03] d Energy = 0.1685681E-03 0.182E-05
d Force = 0.1767915E+00[ 0.176E+00, 0.177E+00] d Ewald = 0.1767911E+00 0.400E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.4672055E-03 (-0.6461921E-02)
number of electron 692.0000035 magnetization
augmentation part 29.5078533 magnetization
free energy = -0.142848960212E+04 energy without entropy= -0.142853922864E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.1259443E-03 (-0.1580853E-03)
number of electron 692.0000035 magnetization
augmentation part 29.5078096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9506
0.9506
free energy = -0.142848972806E+04 energy without entropy= -0.142853937651E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) : 0.7619768E-05 (-0.4895554E-05)
number of electron 692.0000035 magnetization
augmentation part 29.5078096 magnetization
free energy = -0.142848972044E+04 energy without entropy= -0.142853942078E+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 -57.1298 2 -55.2129 3 -55.2326 4 -57.1495 5 -55.0760
6 -55.2785 7 -55.2944 8 -55.1799 9 -57.2145 10 -57.2363
11 -55.3218 12 -54.4065 13 -54.2905 14 -55.8377 15 -54.3421
16 -54.4613 17 -55.6539 18 -54.2358 19 -54.3371 20 -55.3781
21 -54.3877 22 -54.2271 23 -57.4036 24 -55.5143 25 -55.5109
26 -57.4471 27 -55.4148 28 -55.5208 29 -55.4858 30 -55.3349
31 -57.3837 32 -57.4307 33 -55.3034 34 -54.1053 35 -54.0613
36 -55.4200 37 -53.8652 38 -54.1288 39 -55.5669 40 -54.1329
41 -54.3014 42 -55.2508 43 -54.2624 44 -54.1223 45 -57.2967
46 -55.3219 47 -55.4028 48 -57.2887 49 -55.2704 50 -55.4738
51 -55.2430 52 -55.1889 53 -56.9312 54 -57.4847 55 -55.3644
56 -54.1970 57 -54.2833 58 -55.6932 59 -54.1727 60 -54.2666
61 -55.9716 62 -54.3757 63 -54.5521 64 -55.3999 65 -54.6583
66 -54.5006 67 -57.2109 68 -55.3832 69 -55.3834 70 -57.2737
71 -55.2217 72 -55.3280 73 -55.3742 74 -55.3039 75 -57.3144
76 -57.1650 77 -55.3042 78 -54.1628 79 -54.2154 80 -55.7437
81 -54.1297 82 -54.1814 83 -56.4329 84 -55.0182 85 -55.0179
86 -56.0346 87 -55.1717 88 -54.6090 89 -57.8582 90 -55.5853
91 -55.5923 92 -57.7052 93 -55.3982 94 -55.4272 95 -55.4078
96 -55.3859 97 -57.3349 98 -57.2815 99 -55.4430 100 -54.5335
101 -54.4218 102 -55.8533 103 -54.3043 104 -54.5119 105 -55.4519
106 -53.7783 107 -53.8378 108 -53.6425 109 -53.9693 110 -54.0331
111 -70.2544 112 -70.5894 113 -70.8903 114 -70.8546 115 -70.6782
116 -70.5524 117 -70.5857 118 -70.6804 119 -71.1737 120 -70.7818
121 -77.2335 122 -75.8262 123 -75.7932 124 -75.9169 125 -75.9773
126 -76.8561 127 -76.0792 128 -76.1723 129 -76.1300 130 -76.1376
131 -77.2890 132 -76.0776 133 -75.9235 134 -75.5148 135 -75.7392
136 -77.1721 137 -75.8378 138 -76.0068 139 -75.9987 140 -75.8688
141 -77.1172 142 -76.6793 143 -76.4254 144 -76.0469 145 -75.9698
146 -37.9366 147 -38.0875 148 -37.5953 149 -37.6060 150 -37.7294
151 -37.7431 152 -37.4634 153 -37.4898 154 -37.7303 155 -37.6326
156 -38.3922 157 -38.2015 158 -37.2666 159 -37.4027 160 -36.9453
161 -37.2659 162 -37.3262 163 -37.4137 164 -37.5670 165 -37.4297
166 -38.2699 167 -38.1014 168 -37.2334 169 -37.7061 170 -37.3961
171 -37.4203 172 -37.6060 173 -37.7087 174 -38.0179 175 -37.8505
176 -38.1532 177 -38.2488 178 -37.2512 179 -37.6576 180 -37.3563
181 -37.1891 182 -37.8528 183 -38.0903 184 -38.1722 185 -37.7308
186 -38.3109 187 -38.3492 188 -37.6878 189 -37.7285 190 -37.5828
191 -37.8013 192 -36.8698 193 -37.0260 194 -37.3246 195 -37.5640
196 -39.8374 197 -36.8045
E-fermi : -0.3799 XC(G=0): -7.3710 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9681 2.00000
2 -22.6421 2.00000
3 -22.6316 2.00000
4 -22.6099 2.00000
5 -22.5972 2.00000
6 -22.5622 2.00000
7 -22.5321 2.00000
8 -22.5146 2.00000
9 -22.4442 2.00000
10 -22.4243 2.00000
11 -22.3808 2.00000
12 -22.3707 2.00000
13 -22.3284 2.00000
14 -22.2887 2.00000
15 -22.2055 2.00000
16 -22.0825 2.00000
17 -22.0688 2.00000
18 -21.9585 2.00000
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22 -21.8435 2.00000
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25 -21.4738 2.00000
26 -20.2487 2.00000
27 -19.9419 2.00000
28 -19.8804 2.00000
29 -19.8463 2.00000
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35 -19.3661 2.00000
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98 -11.4251 2.00000
99 -11.3032 2.00000
100 -11.1968 2.00000
101 -11.1480 2.00000
102 -11.0498 2.00000
103 -11.0187 2.00000
104 -10.9686 2.00000
105 -10.9509 2.00000
106 -10.8766 2.00000
107 -10.8119 2.00000
108 -10.6689 2.00000
109 -10.6315 2.00000
110 -10.5479 2.00000
111 -10.5220 2.00000
112 -10.5114 2.00000
113 -10.3984 2.00000
114 -10.3570 2.00000
115 -10.3116 2.00000
116 -10.2454 2.00000
117 -10.2438 2.00000
118 -10.1827 2.00000
119 -10.1634 2.00000
120 -10.0816 2.00000
121 -10.0332 2.00000
122 -9.9836 2.00000
123 -9.8987 2.00000
124 -9.7783 2.00000
125 -9.6887 2.00000
126 -9.5478 2.00000
127 -9.4476 2.00000
128 -9.3967 2.00000
129 -9.3049 2.00000
130 -9.1973 2.00000
131 -9.1501 2.00000
132 -9.0929 2.00000
133 -9.0706 2.00000
134 -9.0189 2.00000
135 -8.9316 2.00000
136 -8.8387 2.00000
137 -8.7949 2.00000
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139 -8.7690 2.00000
140 -8.6862 2.00000
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142 -8.4452 2.00000
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144 -8.3248 2.00000
145 -8.2628 2.00000
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148 -8.0645 2.00000
149 -7.9929 2.00000
150 -7.8783 2.00000
151 -7.8411 2.00000
152 -7.8253 2.00000
153 -7.7743 2.00000
154 -7.7603 2.00000
155 -7.6871 2.00000
156 -7.6482 2.00000
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158 -7.5539 2.00000
159 -7.5059 2.00000
160 -7.3994 2.00000
161 -7.3681 2.00000
162 -7.3228 2.00000
163 -7.2756 2.00000
164 -7.1942 2.00000
165 -7.1720 2.00000
166 -7.1363 2.00000
167 -7.1210 2.00000
168 -7.1014 2.00000
169 -7.0953 2.00000
170 -7.0752 2.00000
171 -7.0333 2.00000
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174 -6.9830 2.00000
175 -6.9399 2.00000
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186 -6.6615 2.00000
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195 -6.3750 2.00000
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198 -6.3312 2.00000
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200 -6.2699 2.00000
201 -6.2452 2.00000
202 -6.2040 2.00000
203 -6.1735 2.00000
204 -6.1598 2.00000
205 -6.1242 2.00000
206 -6.1011 2.00000
207 -6.0816 2.00000
208 -6.0741 2.00000
209 -6.0267 2.00000
210 -6.0024 2.00000
211 -5.9832 2.00000
212 -5.9699 2.00000
213 -5.9276 2.00000
214 -5.9205 2.00000
215 -5.8943 2.00000
216 -5.8812 2.00000
217 -5.8671 2.00000
218 -5.8433 2.00000
219 -5.8281 2.00000
220 -5.8019 2.00000
221 -5.7742 2.00000
222 -5.7451 2.00000
223 -5.7327 2.00000
224 -5.6903 2.00000
225 -5.6699 2.00000
226 -5.6594 2.00000
227 -5.6145 2.00000
228 -5.5935 2.00000
229 -5.5526 2.00000
230 -5.5283 2.00000
231 -5.5091 2.00000
232 -5.4978 2.00000
233 -5.4918 2.00000
234 -5.4401 2.00000
235 -5.4272 2.00000
236 -5.3760 2.00000
237 -5.3539 2.00000
238 -5.3318 2.00000
239 -5.3056 2.00000
240 -5.2834 2.00000
241 -5.2595 2.00000
242 -5.2318 2.00000
243 -5.2164 2.00000
244 -5.1866 2.00000
245 -5.1647 2.00000
246 -5.1562 2.00000
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248 -5.0757 2.00000
249 -5.0692 2.00000
250 -5.0496 2.00000
251 -5.0327 2.00000
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253 -4.9543 2.00000
254 -4.9400 2.00000
255 -4.9128 2.00000
256 -4.8948 2.00000
257 -4.8277 2.00000
258 -4.8159 2.00000
259 -4.7905 2.00000
260 -4.7588 2.00000
261 -4.7429 2.00000
262 -4.7105 2.00000
263 -4.6700 2.00000
264 -4.6165 2.00000
265 -4.6047 2.00000
266 -4.5389 2.00000
267 -4.4651 2.00000
268 -4.3744 2.00000
269 -4.3196 2.00000
270 -4.2952 2.00000
271 -4.2721 2.00000
272 -4.1232 2.00000
273 -4.1194 2.00000
274 -4.0908 2.00000
275 -4.0569 2.00000
276 -3.9676 2.00000
277 -3.9660 2.00000
278 -3.8454 2.00000
279 -3.7888 2.00000
280 -3.6881 2.00000
281 -3.5859 2.00000
282 -3.5420 2.00000
283 -3.4284 2.00000
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285 -3.4013 2.00000
286 -3.3833 2.00000
287 -3.2449 2.00000
288 -3.1127 2.00000
289 -3.0400 2.00000
290 -2.9650 2.00000
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294 -2.8479 2.00000
295 -2.8236 2.00000
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298 -2.7310 2.00000
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300 -2.6587 2.00000
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303 -2.5765 2.00000
304 -2.5373 2.00000
305 -2.4919 2.00000
306 -2.4702 2.00000
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310 -2.3475 2.00000
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342 -0.8719 2.00276
343 -0.6969 2.04750
344 -0.6289 2.07079
345 -0.5383 1.97601
346 -0.5152 1.90293
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348 0.6053 -0.00000
349 0.8116 -0.00000
350 0.8700 -0.00000
351 1.0463 -0.00000
352 1.1709 -0.00000
353 1.6275 -0.00000
354 1.6482 -0.00000
355 1.7932 -0.00000
356 1.8178 -0.00000
357 1.8721 -0.00000
358 1.9326 -0.00000
359 1.9528 -0.00000
360 2.1382 -0.00000
361 2.2004 -0.00000
362 2.7063 -0.00000
363 2.9401 -0.00000
364 3.0388 -0.00000
365 3.0517 -0.00000
366 3.1023 -0.00000
367 3.1912 -0.00000
368 3.2201 -0.00000
369 3.2475 -0.00000
370 3.3270 -0.00000
371 3.3409 -0.00000
372 3.3808 -0.00000
373 3.4075 -0.00000
374 3.5040 -0.00000
375 3.5691 -0.00000
376 3.5713 -0.00000
377 3.6165 -0.00000
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379 3.7176 -0.00000
380 3.8040 -0.00000
381 3.8381 -0.00000
382 4.0147 -0.00000
383 4.0973 -0.00000
384 4.2016 -0.00000
385 4.4267 -0.00000
386 4.5861 -0.00000
387 4.6270 -0.00000
388 4.6579 -0.00000
389 4.6733 -0.00000
390 4.6922 -0.00000
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392 4.7892 -0.00000
393 4.8239 -0.00000
394 4.8476 -0.00000
395 4.8948 -0.00000
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397 4.9806 0.00000
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402 5.1200 0.00000
403 5.1279 0.00000
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407 5.4039 0.00000
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409 5.4995 0.00000
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422 6.3115 0.00000
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426 6.4632 0.00000
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428 6.5994 0.00000
429 6.6273 0.00000
430 6.7038 0.00000
431 6.7292 0.00000
432 6.7507 0.00000
433 6.7635 0.00000
434 6.8116 0.00000
435 6.8233 0.00000
436 6.8797 0.00000
437 6.9109 0.00000
438 6.9450 0.00000
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440 7.0311 0.00000
441 7.0379 0.00000
442 7.0649 0.00000
443 7.1079 0.00000
444 7.1603 0.00000
445 7.1758 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 -18.569
total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.452 -0.027 -0.313 -0.105 -0.003 -0.070
-4.358 2.233 0.286 0.050 0.240 0.067 0.002 0.045
-0.452 0.286 1.886 -0.200 0.247 0.204 -0.039 0.035
-0.027 0.050 -0.200 1.397 0.208 -0.039 0.118 0.027
-0.313 0.240 0.247 0.208 1.530 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.070 0.045 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3806.29774 75.05478 -3007.16221 -190.32637 2259.33980 1110.10392
Hartree 5999.04580 9644.73610 6498.25829 -306.65961 1151.31791 201.78645
E(xc) -2772.53042 -2774.42348 -2772.23181 0.93052 5.80123 4.87131
Local -10827.51173-18446.32078-12184.56052 522.79089 -3339.29004 -1232.76369
n-local -1260.06834 -1258.72357 -1257.85328 -8.30036 -0.16312 -5.26084
augment 137.07672 139.32882 140.83613 -0.36224 2.29830 0.27537
Kinetic 11609.72657 11703.78253 11664.00885 -14.39118 -80.01217 -74.22589
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2600458 -16.2665139 -18.4054637 3.6816495 -0.7081000 4.7866285
in kB -13.2794300 -10.6618729 -12.0638457 2.4131340 -0.4641235 3.1373917
external PRESSURE = -12.0017162 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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-----------------------------------------------------------------------------------------------
0.828E+01 0.441E+01 0.603E+02 -.425E-12 -.885E-12 -.508E-12 -.833E+01 -.446E+01 -.604E+02 0.315E-01 -.433E-02 0.461E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58207 5.95631 11.86604 0.011041 0.007954 0.010207
0.27842 6.68601 12.46434 -0.007211 0.002144 -0.004240
0.36516 7.96175 11.88861 0.002845 0.003288 0.005264
12.75499 8.04606 10.85916 0.003606 0.015593 -0.005326
1.28827 8.90460 12.32618 -0.003739 -0.007802 -0.003195
2.10124 8.48514 13.37243 0.006197 -0.002162 0.000515
2.02789 7.20022 0.45892 0.000310 0.000600 -0.006848
1.11978 6.24902 0.01131 -0.001470 -0.004051 -0.001336
2.87903 7.16595 1.67493 0.014650 -0.000130 0.020476
2.99496 9.31304 0.74552 -0.004565 -0.012459 -0.002111
3.63684 9.05749 3.11164 0.000849 -0.004115 -0.011435
4.56991 10.08239 3.25304 -0.007752 -0.006891 0.002623
4.65302 10.79502 4.45026 -0.010290 -0.004743 0.011127
3.79649 10.45853 5.49693 0.001911 0.005548 -0.003642
2.86858 9.41802 5.36347 0.009286 0.009395 -0.004946
2.78809 8.71729 4.17444 0.008766 0.011039 -0.003977
4.43259 12.25857 7.01675 -0.002586 -0.011876 -0.010104
5.82039 12.35971 7.04829 0.021379 0.000561 0.003301
6.43626 0.01803 7.62110 -0.005225 0.001051 0.001088
5.62433 1.02479 8.14499 0.008699 0.003561 -0.000854
4.23213 0.93089 8.06927 -0.005426 0.006781 0.003316
3.62396 13.28037 7.50025 -0.001761 0.000653 0.001493
7.17562 2.04746 9.84117 -0.003439 -0.016709 -0.007776
7.28956 3.41477 10.41426 -0.000397 0.007126 0.000685
6.32832 4.22779 9.80563 0.003594 -0.008133 -0.007605
5.64595 3.43278 8.76456 0.003503 0.000795 -0.001969
6.11947 5.55644 10.15932 -0.008818 0.007634 -0.005034
6.99169 6.03748 11.12615 -0.000294 -0.003511 0.005575
7.97291 5.23224 11.71026 -0.005278 0.010904 0.010692
8.14748 3.88973 11.39861 0.008043 -0.005695 0.011825
8.82378 6.08496 12.56471 -0.002455 0.002580 0.006350
7.18090 7.42860 11.61196 0.000149 0.025287 0.012258
9.23920 8.54097 12.55631 -0.002530 -0.001012 0.001653
10.24444 8.47954 0.05657 -0.000420 0.004052 0.000063
11.23513 9.45085 0.08387 0.001308 -0.010632 0.005779
11.20206 10.50462 12.64546 0.007406 0.004326 -0.001686
10.16505 10.61069 11.71996 -0.004282 -0.003811 -0.012373
9.18398 9.62695 11.66818 0.005653 -0.002031 -0.001136
12.55228 11.94480 0.42458 0.005758 0.001978 -0.002994
0.42061 12.10580 0.80165 0.004725 0.004153 -0.000255
0.73828 12.50126 2.10638 0.005328 -0.000728 -0.007304
13.17741 12.76813 2.99691 0.001596 0.001695 -0.002869
11.84363 12.74595 2.56606 -0.001214 0.002520 0.001760
11.52528 12.31969 1.29314 0.003103 0.007361 0.000367
12.52497 12.28529 5.29029 -0.001314 0.005956 0.003895
12.57645 13.00055 6.57039 -0.000364 0.001107 0.005829
0.19342 0.48383 6.50539 0.004360 0.004440 0.001680
0.67626 0.53652 5.08046 0.006086 0.004920 0.008401
0.61359 1.17345 7.64001 -0.008082 -0.008896 0.001294
13.31529 0.93295 8.78938 -0.000824 0.000755 0.011275
12.15092 0.16984 8.76494 0.001418 -0.004845 -0.003898
11.75202 12.85866 7.67531 0.007276 0.006983 -0.002028
11.45486 0.27648 10.05990 0.017380 0.001896 -0.012968
0.04498 1.49159 10.20406 0.000959 0.013463 0.003098
11.91974 1.44362 12.21844 0.008625 -0.006465 -0.001640
10.56969 1.45969 12.61491 -0.008718 -0.005270 -0.003513
10.20488 1.90517 0.41355 -0.005449 0.005061 0.002183
11.17606 2.36882 1.30223 0.004184 0.002848 0.003749
12.52204 2.33299 0.92928 0.004817 0.003397 -0.002109
12.89484 1.86239 13.14366 -0.004557 -0.006354 -0.004838
9.77811 3.36218 3.06219 -0.008472 0.009297 0.005930
8.82946 4.00815 2.26185 0.001549 -0.000129 -0.001585
7.76327 4.69097 2.85493 -0.001848 0.002776 -0.009162
7.63257 4.73430 4.24161 0.005510 -0.004448 -0.007844
8.57724 4.07180 5.03872 0.002149 -0.000108 0.004692
9.63738 3.38561 4.45826 0.001765 0.002023 -0.000353
5.39443 5.36051 5.40667 -0.020329 0.001512 0.011357
5.11739 6.50370 6.35406 -0.004877 -0.004461 0.002239
6.22692 7.35763 6.34472 -0.005657 0.006030 0.016012
7.17115 6.86733 5.31648 -0.000384 0.004083 0.000746
6.37222 8.43845 7.21283 -0.017836 -0.004310 0.003121
5.30176 8.64819 8.07208 -0.002848 0.001926 -0.003355
4.14717 7.86383 8.03108 -0.006420 -0.003494 -0.009414
4.02352 6.75901 7.18347 0.003758 0.006449 -0.000198
3.14306 8.49035 8.94036 0.000793 0.001914 -0.005470
5.10200 9.74897 9.04765 0.001855 0.002117 -0.013033
3.03475 10.78304 10.01369 -0.004275 0.004325 -0.005362
1.67024 10.93818 9.74232 0.007621 -0.008940 -0.009868
1.00028 12.10757 10.09428 -0.001143 0.007730 -0.004586
1.70191 13.18892 10.63586 -0.005958 -0.002784 -0.007418
3.03192 12.99067 11.02459 -0.014118 0.008179 -0.005864
3.69020 11.79321 10.74013 -0.004106 -0.001188 -0.008029
1.48418 3.64581 10.05523 -0.002322 -0.005446 -0.004691
0.08502 3.06800 10.20747 -0.004177 -0.010706 0.001752
12.55768 3.56072 9.21929 0.000500 0.000081 0.006236
12.95437 4.27691 8.14108 0.000261 0.001967 0.000763
0.89365 4.53163 7.86296 0.004175 -0.001899 0.008462
1.85002 4.18664 8.75556 0.000567 0.007716 -0.013457
11.06399 5.84419 7.93038 0.007709 0.004068 -0.010639
10.85466 6.97089 7.01458 0.005591 -0.004710 0.003389
11.49928 6.68596 5.80204 0.007839 -0.002318 -0.005664
12.28906 5.44127 5.99024 0.006872 0.002971 -0.005041
11.37170 7.51204 4.68716 -0.000672 0.001261 0.004032
10.61150 8.65825 4.90119 -0.009728 0.008333 -0.005259
10.08894 8.99008 6.15302 -0.002783 0.003385 0.006194
10.16925 8.15305 7.25434 0.000215 0.004021 -0.007332
9.31034 10.23845 6.02844 -0.006588 0.004359 0.009951
10.07558 9.64280 3.92242 0.004801 -0.010461 0.007177
8.58743 11.67342 4.14667 -0.006121 0.000988 -0.000873
7.79251 11.56373 3.00097 0.000765 -0.005573 -0.001009
6.99664 12.63438 2.59056 -0.005997 0.016316 -0.000767
7.02989 0.35076 3.33819 0.013404 -0.016191 0.006699
7.86938 0.47431 4.45142 -0.003838 -0.000108 -0.006760
8.63104 12.88473 4.85022 -0.002447 -0.002618 -0.000176
5.57839 1.71351 1.94523 0.001652 -0.002786 0.000486
4.39105 2.44390 2.05028 -0.001318 -0.000516 0.008208
3.74978 2.85682 0.88496 -0.002317 0.001402 0.000878
4.27355 2.53810 13.09927 0.001534 -0.003185 0.000908
5.45710 1.80505 13.01843 0.003475 -0.007678 -0.007812
6.12832 1.40004 0.70067 0.011141 -0.012678 -0.010389
12.04156 6.85145 10.95239 -0.004660 -0.024416 0.017088
3.37766 8.48424 1.83622 -0.002211 -0.001210 -0.005944
6.18314 2.13509 8.83089 -0.001287 -0.011833 -0.009094
8.38160 7.42063 12.36561 0.006433 0.010594 0.010018
13.35692 12.98222 4.39507 0.002090 0.000471 0.005937
12.27943 1.01962 10.90438 0.026221 0.005181 -0.006267
6.70709 5.61250 4.89989 -0.012913 -0.001179 0.005583
3.74238 9.65920 9.47862 -0.007346 -0.013672 -0.012077
12.03507 5.01038 7.33753 -0.005731 0.012656 0.004851
9.28384 10.55381 4.66582 0.003549 -0.010447 0.005043
3.75319 11.08433 6.71753 -0.000865 0.001883 0.007367
12.15791 4.83427 12.11114 -0.016036 -0.011279 -0.007537
12.51124 8.95361 10.07603 0.001359 -0.009274 0.005919
3.08102 6.23393 2.43856 -0.010239 0.007377 -0.007409
3.29941 10.48724 0.60830 0.007079 0.010547 0.006613
12.22954 11.44986 12.63887 0.014029 0.014373 0.000414
7.75869 1.03250 10.18148 -0.001481 0.002691 0.007016
4.78913 3.80885 7.97613 -0.002219 -0.000335 -0.007663
9.74488 5.72389 13.27958 0.003199 0.002072 0.006628
6.46817 8.39875 11.40153 -0.003632 -0.004785 -0.010120
10.92566 2.74546 2.61459 -0.008784 0.006997 0.000310
11.91726 11.25076 5.04941 0.007910 0.004234 -0.001487
1.50492 1.27311 4.57758 -0.000722 -0.004691 0.007050
10.31100 13.28621 10.30944 -0.028774 -0.006790 -0.004860
2.24821 3.71516 11.02449 0.013206 0.004289 -0.006201
1.23317 1.00842 10.83997 -0.005997 -0.009227 -0.003328
4.69374 4.41302 5.11719 0.013916 0.012817 -0.000681
8.16449 7.42718 4.87344 -0.011858 0.000646 0.001552
2.00415 8.08999 9.15226 0.007028 0.000580 -0.004584
5.91486 10.58754 9.39051 -0.013394 -0.005594 -0.001516
6.19946 1.42188 3.14732 0.007969 -0.005556 0.008400
10.50938 5.63588 9.00807 -0.007226 -0.004678 0.005136
13.03954 4.87728 5.21342 -0.008505 0.010170 -0.003248
8.75465 10.85615 6.93380 0.003724 -0.007424 -0.001753
10.21755 9.66109 2.71486 -0.004153 0.006466 -0.003799
1.32902 9.91351 11.92068 0.002809 -0.013349 0.007867
1.02496 5.26200 0.46451 -0.002698 -0.002446 0.000135
5.20537 10.35177 2.41204 -0.000957 0.001819 0.009683
5.36111 11.61641 4.54544 -0.008113 -0.007688 0.008388
2.19114 9.20227 6.18993 -0.007374 -0.004287 0.000523
2.04765 7.92635 4.05805 -0.001535 -0.001144 -0.006594
6.46369 11.55369 6.70282 -0.000861 -0.006363 -0.000709
7.51993 0.07453 7.71017 -0.003910 0.003653 0.004773
3.60894 1.71339 8.49535 -0.001900 0.002283 0.002425
2.54653 13.13849 7.49293 -0.006887 -0.005607 -0.002305
5.35722 6.17549 9.68886 0.002351 -0.002212 -0.005781
8.92699 3.28214 11.85820 0.001002 0.000855 0.007138
10.26671 7.66831 0.77621 0.000983 0.013856 -0.000009
12.01088 9.40485 0.84639 0.010521 0.011260 -0.002378
10.11971 11.46069 11.04244 0.010174 0.003254 -0.008843
8.38002 9.71592 10.93850 0.004798 -0.003215 -0.001685
1.21659 11.84415 0.10475 0.010837 0.002944 0.004872
1.78033 12.53212 2.42541 0.005795 0.000052 0.011151
11.04596 13.03939 3.24818 0.005028 -0.002054 -0.001639
10.48573 12.25125 0.97523 0.010836 0.002584 -0.003525
1.47764 1.83601 7.60880 -0.005202 -0.010678 0.004199
10.88879 12.19146 7.70693 -0.000923 -0.001608 -0.005283
9.80247 1.08909 11.93728 0.003129 -0.001579 0.003357
9.15700 1.86777 0.70936 -0.006894 -0.000655 -0.005771
13.28214 2.64975 1.64591 -0.015258 -0.003062 -0.004049
0.48237 1.85610 12.88818 -0.008171 -0.001316 0.008630
8.96018 4.04524 1.18353 -0.011655 0.004877 0.002660
7.04699 5.22510 2.22921 -0.008357 0.006730 -0.002412
8.48786 4.11821 6.12653 0.000633 -0.000531 0.000728
10.38570 2.87995 5.07053 0.000040 0.003622 0.002629
7.24645 9.08915 7.22200 -0.004170 0.000966 0.001064
3.12793 6.14170 7.16585 0.002970 0.002499 -0.004403
1.09476 10.13685 9.28554 0.002775 0.006380 0.000285
13.40134 12.09719 9.93405 0.001247 -0.004469 -0.008203
3.59435 0.32135 11.54204 -0.003219 -0.009213 -0.005587
4.72945 11.67409 11.03442 0.000884 0.002837 -0.001428
13.22176 3.33335 11.21705 0.010632 -0.005510 -0.012431
11.50042 3.39608 9.42519 0.015498 -0.002734 0.002594
1.16767 5.00759 6.92131 -0.004272 0.001124 -0.011258
2.90340 4.39789 8.57592 -0.001404 0.002540 -0.012657
11.80627 7.26194 3.71885 -0.004919 0.002690 -0.007077
9.71826 8.39757 8.21588 -0.007184 0.002809 0.017153
7.77191 10.62660 2.44535 -0.003480 -0.004387 -0.000582
6.34169 12.51998 1.72775 0.010226 -0.007692 0.004035
7.85368 1.41036 5.00630 0.006665 -0.007616 0.001755
9.26105 12.98038 5.73203 0.002491 -0.000743 0.010375
4.00112 2.69274 3.03811 0.008273 -0.001110 0.012672
2.83057 3.43960 0.96139 0.001562 0.008549 0.014173
5.87566 1.52777 12.05047 -0.003367 0.001169 0.006756
7.06424 0.84900 0.62254 0.007895 -0.007787 -0.003145
11.25791 6.60048 10.34161 -0.009144 -0.007711 -0.004449
3.75480 2.86477 12.19968 -0.003161 -0.003822 0.009191
-----------------------------------------------------------------------------------
total drift: -0.017378 -0.052745 0.032443
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4897204433 eV
energy without entropy= -1428.5394207809 energy(sigma->0) = -1428.50628722
d Force = 0.5896795E-03[ 0.398E-03, 0.781E-03] d Energy = 0.5927810E-03-0.310E-05
d Force =-0.3325574E+00[-0.333E+00,-0.332E+00] d Ewald =-0.3325567E+00-0.625E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000593 1 .order -0.000590 -0.000781 -0.000398
(g-gl).g = 0.357E-02 g.g = 0.361E-02 gl.gl = 0.323E-02
g(Force) = 0.361E-02 g(Stress)= 0.000E+00 ortho = 0.118E-03
gamma = 1.10682
trial = 0.20879
opt step = 0.42582 (harmonic = 0.42582) maximal distance =0.00114038
next E = -1428.489924 (d E = -0.00080)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.7451738E-04 (-0.6932215E-02)
number of electron 692.0000033 magnetization
augmentation part 29.5085039 magnetization
free energy = -0.142848980258E+04 energy without entropy= -0.142853951808E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.1287298E-03 (-0.1642388E-03)
number of electron 692.0000033 magnetization
augmentation part 29.5084336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9778
0.9778
free energy = -0.142848993131E+04 energy without entropy= -0.142853971044E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) : 0.8159826E-05 (-0.5245736E-05)
number of electron 692.0000033 magnetization
augmentation part 29.5084336 magnetization
free energy = -0.142848992315E+04 energy without entropy= -0.142853972505E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1287 2 -55.2130 3 -55.2323 4 -57.1498 5 -55.0759
6 -55.2784 7 -55.2938 8 -55.1797 9 -57.2147 10 -57.2358
11 -55.3210 12 -54.4057 13 -54.2895 14 -55.8370 15 -54.3411
16 -54.4611 17 -55.6537 18 -54.2358 19 -54.3371 20 -55.3774
21 -54.3874 22 -54.2275 23 -57.4046 24 -55.5138 25 -55.5107
26 -57.4478 27 -55.4142 28 -55.5202 29 -55.4854 30 -55.3344
31 -57.3844 32 -57.4317 33 -55.3034 34 -54.1054 35 -54.0619
36 -55.4205 37 -53.8657 38 -54.1292 39 -55.5673 40 -54.1331
41 -54.3018 42 -55.2514 43 -54.2626 44 -54.1224 45 -57.2958
46 -55.3226 47 -55.4035 48 -57.2883 49 -55.2715 50 -55.4749
51 -55.2444 52 -55.1899 53 -56.9311 54 -57.4849 55 -55.3658
56 -54.1980 57 -54.2844 58 -55.6944 59 -54.1737 60 -54.2676
61 -55.9714 62 -54.3754 63 -54.5514 64 -55.3991 65 -54.6577
66 -54.4999 67 -57.2097 68 -55.3822 69 -55.3826 70 -57.2721
71 -55.2213 72 -55.3272 73 -55.3734 74 -55.3034 75 -57.3126
76 -57.1638 77 -55.3037 78 -54.1624 79 -54.2148 80 -55.7434
81 -54.1293 82 -54.1810 83 -56.4333 84 -55.0183 85 -55.0181
86 -56.0347 87 -55.1713 88 -54.6089 89 -57.8582 90 -55.5852
91 -55.5920 92 -57.7056 93 -55.3982 94 -55.4270 95 -55.4074
96 -55.3858 97 -57.3348 98 -57.2811 99 -55.4425 100 -54.5331
101 -54.4212 102 -55.8532 103 -54.3035 104 -54.5116 105 -55.4527
106 -53.7796 107 -53.8385 108 -53.6437 109 -53.9703 110 -54.0344
111 -70.2537 112 -70.5899 113 -70.8894 114 -70.8537 115 -70.6786
116 -70.5539 117 -70.5823 118 -70.6785 119 -71.1748 120 -70.7809
121 -77.2329 122 -75.8227 123 -75.7960 124 -75.9189 125 -75.9747
126 -76.8568 127 -76.0820 128 -76.1735 129 -76.1310 130 -76.1409
131 -77.2899 132 -76.0758 133 -75.9228 134 -75.5119 135 -75.7393
136 -77.1719 137 -75.8387 138 -76.0068 139 -75.9968 140 -75.8683
141 -77.1181 142 -76.6780 143 -76.4272 144 -76.0483 145 -75.9691
146 -37.9365 147 -38.0874 148 -37.5945 149 -37.6065 150 -37.7287
151 -37.7432 152 -37.4626 153 -37.4887 154 -37.7290 155 -37.6321
156 -38.3925 157 -38.2013 158 -37.2655 159 -37.4027 160 -36.9454
161 -37.2651 162 -37.3248 163 -37.4136 164 -37.5668 165 -37.4287
166 -38.2709 167 -38.1037 168 -37.2354 169 -37.7070 170 -37.3979
171 -37.4204 172 -37.6050 173 -37.7085 174 -38.0181 175 -37.8486
176 -38.1536 177 -38.2492 178 -37.2531 179 -37.6563 180 -37.3574
181 -37.1896 182 -37.8539 183 -38.0876 184 -38.1743 185 -37.7322
186 -38.3094 187 -38.3474 188 -37.6888 189 -37.7287 190 -37.5833
191 -37.8022 192 -36.8716 193 -37.0265 194 -37.3260 195 -37.5643
196 -39.8371 197 -36.8040
E-fermi : -0.3804 XC(G=0): -7.3710 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9673 2.00000
2 -22.6420 2.00000
3 -22.6325 2.00000
4 -22.6109 2.00000
5 -22.5987 2.00000
6 -22.5641 2.00000
7 -22.5333 2.00000
8 -22.5147 2.00000
9 -22.4458 2.00000
10 -22.4247 2.00000
11 -22.3835 2.00000
12 -22.3706 2.00000
13 -22.3291 2.00000
14 -22.2886 2.00000
15 -22.2053 2.00000
16 -22.0861 2.00000
17 -22.0732 2.00000
18 -21.9590 2.00000
19 -21.9112 2.00000
20 -21.8670 2.00000
21 -21.8629 2.00000
22 -21.8494 2.00000
23 -21.7739 2.00000
24 -21.7200 2.00000
25 -21.4728 2.00000
26 -20.2500 2.00000
27 -19.9416 2.00000
28 -19.8798 2.00000
29 -19.8463 2.00000
30 -19.7547 2.00000
31 -19.7163 2.00000
32 -19.7065 2.00000
33 -19.6698 2.00000
34 -19.6222 2.00000
35 -19.3655 2.00000
36 -18.1363 2.00000
37 -18.0925 2.00000
38 -17.9529 2.00000
39 -17.9038 2.00000
40 -17.7275 2.00000
41 -17.2569 2.00000
42 -17.1106 2.00000
43 -17.0954 2.00000
44 -16.9525 2.00000
45 -16.8839 2.00000
46 -16.8250 2.00000
47 -16.7426 2.00000
48 -16.6694 2.00000
49 -16.5757 2.00000
50 -16.3853 2.00000
51 -15.9977 2.00000
52 -15.9358 2.00000
53 -15.8385 2.00000
54 -15.7329 2.00000
55 -15.5968 2.00000
56 -15.3385 2.00000
57 -15.2453 2.00000
58 -15.2432 2.00000
59 -15.0389 2.00000
60 -14.9847 2.00000
61 -14.9661 2.00000
62 -14.7603 2.00000
63 -14.7295 2.00000
64 -14.7010 2.00000
65 -14.4009 2.00000
66 -14.3114 2.00000
67 -14.2667 2.00000
68 -14.1975 2.00000
69 -14.1730 2.00000
70 -14.1553 2.00000
71 -14.0641 2.00000
72 -14.0138 2.00000
73 -13.9724 2.00000
74 -13.9465 2.00000
75 -13.9094 2.00000
76 -13.8530 2.00000
77 -13.6903 2.00000
78 -13.6246 2.00000
79 -13.4689 2.00000
80 -13.3679 2.00000
81 -13.0208 2.00000
82 -12.8980 2.00000
83 -12.8548 2.00000
84 -12.7792 2.00000
85 -12.6401 2.00000
86 -12.5416 2.00000
87 -12.5203 2.00000
88 -12.4861 2.00000
89 -12.4244 2.00000
90 -12.2631 2.00000
91 -12.1491 2.00000
92 -11.9750 2.00000
93 -11.9592 2.00000
94 -11.7201 2.00000
95 -11.6722 2.00000
96 -11.5987 2.00000
97 -11.4370 2.00000
98 -11.4248 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 -3806.28413 74.32983 -3006.10406 -190.56322 2259.38899 1109.27025
Hartree 5999.29172 9644.38796 6498.72135 -306.87326 1151.33586 200.90921
E(xc) -2772.54035 -2774.43389 -2772.23754 0.93205 5.80183 4.87267
Local -10827.80499-18445.25772-12185.97908 523.29857 -3339.33277 -1230.99000
n-local -1260.08276 -1258.74298 -1257.86485 -8.26530 -0.15606 -5.25687
augment 137.07839 139.33106 140.83813 -0.36552 2.29643 0.27350
Kinetic 11609.81906 11703.91272 11663.92776 -14.62288 -80.07816 -74.33624
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2239796 -16.1739114 -18.3992020 3.5404184 -0.7438626 4.7425212
in kB -13.2557905 -10.6011766 -12.0597415 2.3205643 -0.4875641 3.1084816
external PRESSURE = -11.9722362 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
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length of vectors
13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.711E+02 -.871E+01 -.119E+02 0.767E+02 0.889E+01 0.136E+02 -.561E+01 -.177E+00 -.167E+01 -.385E-03 0.664E-03 -.366E-03
0.452E+02 -.287E+02 -.233E+02 -.496E+02 0.302E+02 0.269E+02 0.432E+01 -.156E+01 -.357E+01 0.100E-03 0.346E-03 -.392E-03
0.752E+02 -.216E+01 0.956E+01 -.807E+02 0.179E+01 -.112E+02 0.559E+01 0.376E+00 0.167E+01 0.306E-04 0.826E-04 0.265E-03
-.518E+02 -.366E+02 0.301E+02 0.565E+02 0.402E+02 -.303E+02 -.468E+01 -.362E+01 0.260E+00 -.658E-04 0.436E-03 -.206E-03
0.480E+02 0.325E+02 -.634E+01 -.527E+02 -.361E+02 0.656E+01 0.469E+01 0.362E+01 -.230E+00 -.105E-03 -.152E-03 0.103E-03
0.656E+02 0.177E+02 0.127E+02 -.697E+02 -.198E+02 -.164E+02 0.417E+01 0.216E+01 0.376E+01 -.192E-03 0.159E-03 0.225E-03
0.653E+02 0.123E+02 -.860E+01 -.708E+02 -.125E+02 0.102E+02 0.557E+01 0.228E+00 -.156E+01 0.275E-04 -.111E-03 0.362E-03
-.621E+02 -.321E+02 -.494E+02 0.661E+02 0.337E+02 0.533E+02 -.403E+01 -.166E+01 -.383E+01 0.398E-03 -.196E-03 -.215E-03
-.709E+02 -.832E+01 -.314E+02 0.767E+02 0.807E+01 0.301E+02 -.575E+01 0.245E+00 0.134E+01 0.104E-03 0.262E-03 -.793E-04
0.113E+02 -.704E+01 0.422E+02 -.106E+02 0.734E+01 -.481E+02 -.761E+00 -.299E+00 0.588E+01 0.285E-03 -.452E-03 -.189E-03
0.484E+02 -.339E+02 0.471E+02 -.522E+02 0.367E+02 -.504E+02 0.384E+01 -.282E+01 0.333E+01 -.415E-03 -.389E-03 -.409E-03
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-.374E+02 0.289E+02 -.383E+02 0.414E+02 -.316E+02 0.415E+02 -.397E+01 0.267E+01 -.319E+01 0.428E-03 -.412E-03 -.243E-03
-.400E+02 -.250E+02 -.991E+01 0.447E+02 0.286E+02 0.100E+02 -.473E+01 -.360E+01 -.996E-01 0.760E-03 0.373E-03 0.161E-03
0.552E+02 0.318E+02 0.184E+02 -.601E+02 -.352E+02 -.185E+02 0.486E+01 0.338E+01 0.103E+00 -.448E-03 -.775E-03 -.141E-03
0.412E+02 0.309E+02 0.387E+02 -.444E+02 -.354E+02 -.411E+02 0.323E+01 0.445E+01 0.243E+01 -.847E-03 -.272E-03 0.318E-03
0.478E+02 0.294E+02 0.114E+02 -.536E+02 -.295E+02 -.122E+02 0.588E+01 0.361E-01 0.830E+00 -.602E-03 0.466E-03 0.548E-03
-.452E+02 -.329E+02 -.475E+02 0.481E+02 0.371E+02 0.503E+02 -.281E+01 -.426E+01 -.280E+01 0.300E-03 0.690E-03 0.565E-03
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0.643E+01 -.259E+02 -.575E+02 -.814E+01 0.276E+02 0.626E+02 0.172E+01 -.165E+01 -.517E+01 0.671E-03 -.643E-03 0.174E-03
0.731E+02 0.117E+02 -.707E-03 -.788E+02 -.125E+02 0.114E+01 0.572E+01 0.790E+00 -.114E+01 0.529E-03 -.222E-03 -.772E-03
-.336E+02 -.267E+02 0.654E+02 0.351E+02 0.292E+02 -.706E+02 -.153E+01 -.248E+01 0.516E+01 -.461E-03 -.317E-03 -.807E-03
-.413E+02 -.183E+02 0.139E+02 0.471E+02 0.194E+02 -.149E+02 -.577E+01 -.108E+01 0.988E+00 0.342E-03 -.806E-03 0.488E-03
-.408E+02 0.217E+02 0.634E+02 0.431E+02 -.230E+02 -.687E+02 -.233E+01 0.136E+01 0.524E+01 0.357E-03 -.504E-03 0.385E-03
0.242E+02 -.178E+02 -.570E+02 -.266E+02 0.192E+02 0.623E+02 0.241E+01 -.137E+01 -.522E+01 0.198E-03 0.314E-03 0.684E-04
0.227E+02 0.497E+02 0.550E+02 -.227E+02 -.547E+02 -.580E+02 0.514E-01 0.503E+01 0.302E+01 0.288E-03 0.764E-04 -.271E-03
0.378E+02 0.213E+02 0.615E+02 -.413E+02 -.220E+02 -.661E+02 0.352E+01 0.625E+00 0.463E+01 -.186E-03 0.976E-03 -.213E-03
-.123E+00 -.461E+02 -.371E+02 0.119E-01 0.512E+02 0.401E+02 0.117E+00 -.506E+01 -.295E+01 -.471E-03 0.257E-03 -.244E-03
-.276E+02 -.340E+02 -.467E+02 0.309E+02 0.345E+02 0.515E+02 -.334E+01 -.504E+00 -.478E+01 0.203E-03 -.425E-04 0.934E-04
0.379E+02 -.161E+02 -.444E+02 -.400E+02 0.174E+02 0.498E+02 0.210E+01 -.137E+01 -.534E+01 -.477E-03 0.378E-03 -.825E-03
0.440E+02 -.296E+02 -.178E+02 -.488E+02 0.327E+02 0.183E+02 0.483E+01 -.310E+01 -.424E+00 -.179E-04 -.444E-03 -.407E-03
-.144E+02 0.260E+02 0.248E+02 0.167E+02 -.275E+02 -.298E+02 -.221E+01 0.151E+01 0.507E+01 0.321E-04 0.122E-03 0.386E-03
-.398E+02 0.359E+02 0.208E+02 0.448E+02 -.388E+02 -.213E+02 -.495E+01 0.293E+01 0.476E+00 -.261E-03 0.566E-03 0.350E-04
0.562E+02 0.230E+01 0.316E+02 -.618E+02 -.414E+01 -.359E+02 0.559E+01 0.183E+01 0.433E+01 0.143E-03 0.160E-02 -.824E-03
0.956E+01 -.183E+02 0.176E+02 -.125E+02 0.202E+02 -.224E+02 0.290E+01 -.183E+01 0.485E+01 0.224E-03 -.338E-04 0.887E-03
-----------------------------------------------------------------------------------------------
0.824E+01 0.445E+01 0.602E+02 -.652E-12 -.152E-11 0.700E-12 -.829E+01 -.450E+01 -.603E+02 0.288E-01 -.388E-02 0.442E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58188 5.95621 11.86604 0.000395 -0.017617 0.014486
0.27823 6.68554 12.46443 -0.001141 0.011780 -0.002799
0.36504 7.96136 11.88886 0.000558 0.008739 -0.000671
12.75488 8.04588 10.85934 0.006658 -0.005412 0.009340
1.28817 8.90443 12.32599 0.003345 -0.007553 0.004585
2.10150 8.48523 13.37218 0.005000 -0.005586 0.003264
2.02805 7.20033 0.45873 0.000298 -0.003312 -0.004008
1.11988 6.24895 0.01134 -0.004302 -0.003728 -0.003855
2.87910 7.16609 1.67505 0.004963 0.016068 -0.005465
2.99527 9.31301 0.74566 -0.002639 0.011340 -0.008719
3.63684 9.05758 3.11175 -0.001038 -0.006831 -0.012091
4.56987 10.08247 3.25329 -0.005926 -0.003532 0.004195
4.65310 10.79530 4.45048 -0.015899 -0.014593 0.005850
3.79636 10.45850 5.49688 0.004577 0.005629 -0.008795
2.86846 9.41800 5.36335 0.007636 0.005101 -0.008130
2.78791 8.71709 4.17435 0.012220 0.016631 -0.002393
4.43254 12.25851 7.01676 -0.010970 -0.014308 -0.011715
5.82020 12.35989 7.04843 0.029206 -0.009455 -0.001115
6.43630 0.01804 7.62106 0.000169 0.008394 0.005933
5.62438 1.02485 8.14486 0.011184 0.001104 -0.001836
4.23226 0.93064 8.06906 -0.011098 0.017266 0.009543
3.62382 13.28031 7.50022 -0.003346 -0.008031 -0.002280
7.17586 2.04714 9.84115 -0.017534 0.015234 -0.010907
7.28956 3.41489 10.41426 -0.001146 -0.002223 -0.003641
6.32831 4.22786 9.80558 0.001281 -0.013027 -0.013557
5.64582 3.43287 8.76409 0.012692 -0.002650 0.007945
6.11950 5.55644 10.15933 -0.007939 0.005686 -0.004737
6.99165 6.03728 11.12632 0.000423 0.010275 0.009438
7.97284 5.23216 11.71063 -0.005034 0.015492 0.011666
8.14735 3.88968 11.39875 0.010795 -0.002829 0.014380
8.82391 6.08501 12.56526 -0.013308 0.003663 -0.003437
7.18067 7.42897 11.61203 0.018483 -0.014122 0.015888
9.23912 8.54117 12.55647 0.001975 -0.001300 0.003004
10.24457 8.48003 0.05660 -0.008460 -0.008576 0.001527
11.23535 9.45105 0.08370 0.007908 -0.007646 0.010078
11.20225 10.50464 12.64525 0.013583 0.012175 -0.001567
10.16534 10.61060 11.71978 -0.002543 0.001589 -0.013626
9.18427 9.62701 11.66821 -0.005055 -0.007346 -0.006328
12.55248 11.94510 0.42432 0.006648 0.005773 0.008815
0.42078 12.10607 0.80189 0.006249 0.000511 -0.008807
0.73858 12.50131 2.10660 0.002605 0.000677 -0.005752
13.17751 12.76812 2.99698 0.007791 0.002549 -0.001673
11.84385 12.74593 2.56607 -0.004297 0.004084 0.002203
11.52551 12.31991 1.29306 0.000553 0.004590 -0.004862
12.52538 12.28566 5.29050 -0.012681 -0.008314 -0.006080
12.57643 13.00069 6.57043 0.000030 0.001677 0.008608
0.19345 0.48387 6.50535 0.002896 0.006099 0.011340
0.67616 0.53643 5.08073 0.011546 0.007881 0.000369
0.61379 1.17342 7.63997 -0.014538 -0.011634 0.007525
13.31534 0.93267 8.78941 -0.002647 0.000465 0.002201
12.15079 0.16958 8.76486 0.011069 0.000346 -0.006471
11.75184 12.85850 7.67519 0.013490 0.012142 -0.001388
11.45514 0.27646 10.05959 -0.026121 -0.012149 0.008694
0.04474 1.49126 10.20393 0.009647 0.021139 0.009380
11.91966 1.44345 12.21868 0.004945 -0.008909 -0.008928
10.56945 1.45956 12.61485 0.001073 -0.003669 -0.001935
10.20478 1.90524 0.41337 -0.007373 0.004933 0.003828
11.17594 2.36898 1.30200 0.004999 0.004377 0.012112
12.52200 2.33310 0.92944 0.000025 0.001670 -0.006302
12.89462 1.86235 13.14382 0.003394 -0.005401 -0.003070
9.77818 3.36223 3.06199 -0.021672 0.017808 0.008523
8.82929 4.00829 2.26178 0.003112 -0.000800 0.000795
7.76313 4.69120 2.85519 0.005341 -0.002800 -0.022292
7.63257 4.73441 4.24170 -0.001526 -0.000563 0.000198
8.57711 4.07198 5.03890 0.008188 -0.004538 -0.002046
9.63721 3.38586 4.45806 0.004408 -0.000295 0.008437
5.39430 5.36042 5.40685 0.003812 0.028152 0.016508
5.11730 6.50354 6.35416 -0.008893 0.000020 0.006903
6.22671 7.35756 6.34487 -0.005482 0.007758 0.018186
7.17078 6.86739 5.31686 -0.009683 -0.011148 -0.002690
6.37218 8.43847 7.21272 -0.022913 -0.002916 0.008063
5.30163 8.64831 8.07191 -0.000125 -0.002615 -0.007719
4.14709 7.86397 8.03084 -0.005428 -0.008106 -0.012578
4.02332 6.75895 7.18339 0.008423 0.009206 -0.000017
3.14319 8.49044 8.94000 -0.001328 0.003211 -0.003706
5.10178 9.74884 9.04745 -0.006309 0.003252 -0.012119
3.03459 10.78326 10.01338 -0.002440 -0.008620 -0.011743
1.67011 10.93794 9.74184 0.010385 0.006890 -0.001318
1.00046 12.10759 10.09397 -0.005823 0.000418 -0.007496
1.70192 13.18900 10.63575 -0.004561 -0.007192 -0.010203
3.03193 12.99091 11.02449 -0.015957 -0.004010 -0.010903
3.69010 11.79317 10.73975 -0.008577 0.014131 -0.000696
1.48444 3.64594 10.05489 -0.004296 -0.007479 0.004092
0.08491 3.06788 10.20747 0.013296 -0.011830 -0.002868
12.55790 3.56064 9.21951 -0.013229 0.007305 -0.005662
12.95429 4.27702 8.14104 0.009259 -0.002347 0.009110
0.89381 4.53187 7.86280 -0.009095 -0.006441 0.013681
1.85015 4.18710 8.75536 -0.002749 0.002652 -0.011993
11.06407 5.84428 7.93047 -0.000260 0.001185 0.002853
10.85470 6.97096 7.01481 0.004209 0.002633 0.000514
11.49928 6.68625 5.80234 0.011976 -0.003661 -0.014545
12.28922 5.44156 5.99027 -0.007391 0.014577 0.002360
11.37164 7.51217 4.68720 0.000392 0.000047 0.001703
10.61143 8.65837 4.90103 -0.008724 0.004174 -0.003098
10.08888 8.99012 6.15285 -0.001692 0.001854 0.011612
10.16931 8.15326 7.25423 -0.001681 -0.002503 0.001986
9.31028 10.23833 6.02864 0.000797 -0.002173 -0.004660
10.07552 9.64277 3.92231 0.003237 -0.006621 -0.000159
8.58738 11.67323 4.14680 -0.004640 0.001049 0.000212
7.79261 11.56347 3.00102 -0.005367 0.006344 -0.002196
6.99675 12.63428 2.59052 -0.000890 0.012929 0.003900
7.02998 0.35072 3.33821 0.019894 -0.026242 0.008665
7.86944 0.47426 4.45146 0.002792 -0.010559 -0.004726
8.63112 12.88454 4.85042 -0.010541 0.003454 -0.007379
5.57843 1.71321 1.94531 0.004141 -0.002586 0.010081
4.39120 2.44374 2.05063 0.003138 -0.002693 0.004915
3.75014 2.85668 0.88524 -0.007698 0.003676 0.001069
4.27355 2.53800 13.09941 0.003803 -0.004524 -0.003268
5.45717 1.80491 13.01843 -0.002859 -0.004513 -0.007018
6.12824 1.39986 0.70067 0.016411 -0.015137 -0.009504
12.04124 6.85092 10.95264 0.001103 -0.003194 0.010701
3.37775 8.48429 1.83624 0.000046 0.002342 -0.003657
6.18336 2.13518 8.83066 -0.005441 -0.015090 -0.012102
8.38140 7.42071 12.36603 0.009792 0.016419 0.010862
13.35712 12.98234 4.39510 -0.000590 -0.000461 0.009688
12.27957 1.01934 10.90456 0.019254 0.000789 -0.013825
6.70691 5.61232 4.90016 -0.008858 0.006142 0.007070
3.74210 9.65924 9.47826 -0.001110 -0.011702 -0.011019
12.03528 5.01084 7.33763 -0.004804 0.005961 0.008180
9.28374 10.55368 4.66588 0.004682 -0.010801 0.005089
3.75304 11.08408 6.71723 0.002950 0.014196 0.021553
12.15727 4.83396 12.11077 -0.006877 0.000806 -0.006812
12.51154 8.95327 10.07642 -0.004990 0.004187 -0.008026
3.08064 6.23420 2.43827 -0.003505 -0.015181 0.014470
3.29972 10.48762 0.60877 0.000214 -0.014134 0.007629
12.22974 11.45031 12.63875 0.009469 0.006994 -0.003916
7.75864 1.03252 10.18182 0.006628 -0.015124 0.010192
4.78890 3.80866 7.97569 0.000497 -0.000384 -0.005768
9.74517 5.72407 13.27988 0.003649 0.002237 0.007951
6.46812 8.39863 11.40124 -0.017760 0.018872 -0.013365
10.92554 2.74576 2.61452 -0.002721 0.001615 -0.006993
11.91760 11.25112 5.04944 0.008107 0.005178 0.000380
1.50489 1.27292 4.57792 0.004312 0.000631 0.005625
10.31057 13.28621 10.30907 0.008238 0.008345 -0.012664
2.24871 3.71539 11.02407 0.008305 0.002545 -0.011128
1.23304 1.00822 10.83972 -0.006466 -0.003345 -0.000603
4.69399 4.41342 5.11719 -0.014313 -0.021870 -0.009655
8.16375 7.42713 4.87359 0.006320 0.012111 -0.004350
2.00450 8.08984 9.15204 -0.003642 -0.002889 -0.003438
5.91428 10.58746 9.39051 -0.002443 0.001525 0.000732
6.19980 1.42156 3.14767 -0.005530 0.005809 -0.007697
10.50919 5.63556 9.00823 0.000063 -0.001151 -0.009238
13.03909 4.87773 5.21317 0.004051 0.000440 -0.011848
8.75485 10.85576 6.93402 -0.004165 0.002098 0.008109
10.21748 9.66123 2.71461 -0.005205 0.006103 0.006999
1.32957 9.91360 11.92120 -0.001914 -0.015179 0.003453
1.02445 5.26185 0.46416 0.001310 -0.002597 0.003982
5.20543 10.35199 2.41245 -0.000995 0.000866 0.007934
5.36128 11.61654 4.54568 -0.007777 -0.006598 0.008778
2.19098 9.20205 6.18971 -0.007216 -0.003144 0.001706
2.04740 7.92619 4.05787 -0.000389 -0.000262 -0.006321
6.46345 11.55380 6.70292 -0.001057 -0.005891 -0.000336
7.52008 0.07511 7.71065 -0.009972 -0.000618 0.001583
3.60922 1.71323 8.49536 -0.001978 0.000883 0.001294
2.54633 13.13800 7.49270 -0.002771 -0.002392 -0.000829
5.35726 6.17520 9.68853 0.002147 0.000584 -0.004696
8.92703 3.28246 11.85854 -0.000175 -0.001317 0.005517
10.26644 7.66854 0.77608 0.003511 0.017146 0.000091
12.01120 9.40536 0.84620 0.008808 0.009933 -0.003219
10.12024 11.46072 11.04238 0.008788 0.002819 -0.010120
8.38010 9.71548 10.93854 0.008283 -0.000563 -0.000469
1.21678 11.84423 0.10497 0.010018 0.003921 0.006416
1.78063 12.53216 2.42589 0.003295 -0.000397 0.009376
11.04611 13.03937 3.24813 0.005435 -0.002606 -0.001654
10.48593 12.25124 0.97494 0.013890 0.003824 -0.000957
1.47784 1.83593 7.60891 -0.004535 -0.010099 0.004038
10.88874 12.19142 7.70682 -0.005208 -0.005250 -0.006041
9.80235 1.08899 11.93729 0.000363 -0.003641 0.000033
9.15688 1.86765 0.70899 -0.007282 0.000556 -0.003865
13.28212 2.64976 1.64603 -0.015021 -0.002460 -0.003181
0.48227 1.85612 12.88856 -0.010404 -0.002084 0.007393
8.95995 4.04532 1.18335 -0.013081 0.005358 0.006474
7.04705 5.22506 2.22902 -0.010082 0.008062 0.000291
8.48781 4.11820 6.12674 0.000660 -0.000368 -0.000289
10.38546 2.88022 5.07062 -0.001060 0.004496 -0.000208
7.24624 9.08933 7.22221 -0.002084 0.000407 -0.000800
3.12788 6.14155 7.16560 0.000687 0.002520 -0.003261
1.09452 10.13669 9.28536 0.001652 0.003160 -0.001879
13.40145 12.09665 9.93364 0.002994 -0.000971 -0.006761
3.59448 0.32130 11.54204 -0.002304 -0.006750 -0.004406
4.72918 11.67460 11.03453 0.003696 -0.001325 -0.003056
13.22197 3.33330 11.21696 0.009109 -0.004825 -0.008150
11.50045 3.39580 9.42556 0.022413 -0.000641 0.000249
1.16760 5.00748 6.92117 -0.002233 0.004838 -0.017658
2.90342 4.39791 8.57535 0.002850 0.004141 -0.011817
11.80591 7.26231 3.71852 -0.005375 0.001336 -0.000766
9.71836 8.39718 8.21614 -0.006088 0.005424 0.010722
7.77152 10.62666 2.44512 -0.001215 -0.008825 -0.000388
6.34193 12.51959 1.72771 0.008786 -0.006422 0.003047
7.85400 1.41012 5.00646 0.005461 -0.004185 0.002427
9.26092 12.98061 5.73222 0.005016 -0.002977 0.012562
4.00150 2.69266 3.03848 0.007216 -0.000633 0.013280
2.83110 3.43961 0.96176 -0.000531 0.009598 0.014151
5.87549 1.52784 12.05036 -0.001692 0.000041 0.006467
7.06425 0.84893 0.62236 0.007029 -0.007744 -0.002131
11.25773 6.60006 10.34162 -0.009489 -0.009800 -0.003352
3.75470 2.86457 12.19964 -0.001207 -0.004508 0.015194
-----------------------------------------------------------------------------------
total drift: -0.016795 -0.048912 0.029537
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4899231505 eV
energy without entropy= -1428.5397250473 energy(sigma->0) = -1428.50652378
d Force = 0.2023921E-03[-0.907E-05, 0.414E-03] d Energy = 0.2027071E-03-0.315E-06
d Force =-0.3468016E+00[-0.347E+00,-0.346E+00] d Ewald =-0.3468014E+00-0.214E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.2835952E-03 (-0.4184947E-02)
number of electron 692.0000033 magnetization
augmentation part 29.5082467 magnetization
free energy = -0.142849021491E+04 energy without entropy= -0.142853998878E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.6987905E-04 (-0.9476863E-04)
number of electron 692.0000033 magnetization
augmentation part 29.5080385 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9710
0.9710
free energy = -0.142849028478E+04 energy without entropy= -0.142854002333E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 748
total energy-change (2. order) : 0.5509100E-05 (-0.3061332E-05)
number of electron 692.0000033 magnetization
augmentation part 29.5080385 magnetization
free energy = -0.142849027928E+04 energy without entropy= -0.142854007113E+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 -57.1283 2 -55.2133 3 -55.2325 4 -57.1493 5 -55.0761
6 -55.2786 7 -55.2939 8 -55.1798 9 -57.2140 10 -57.2372
11 -55.3214 12 -54.4057 13 -54.2896 14 -55.8368 15 -54.3414
16 -54.4611 17 -55.6536 18 -54.2356 19 -54.3367 20 -55.3772
21 -54.3873 22 -54.2271 23 -57.4040 24 -55.5144 25 -55.5115
26 -57.4484 27 -55.4149 28 -55.5208 29 -55.4863 30 -55.3353
31 -57.3850 32 -57.4312 33 -55.3037 34 -54.1055 35 -54.0621
36 -55.4204 37 -53.8661 38 -54.1295 39 -55.5673 40 -54.1332
41 -54.3020 42 -55.2512 43 -54.2628 44 -54.1225 45 -57.2956
46 -55.3220 47 -55.4029 48 -57.2880 49 -55.2709 50 -55.4744
51 -55.2440 52 -55.1893 53 -56.9322 54 -57.4849 55 -55.3656
56 -54.1980 57 -54.2844 58 -55.6945 59 -54.1736 60 -54.2675
61 -55.9715 62 -54.3757 63 -54.5519 64 -55.3997 65 -54.6580
66 -54.5002 67 -57.2082 68 -55.3822 69 -55.3822 70 -57.2710
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86 -56.0352 87 -55.1706 88 -54.6086 89 -57.8582 90 -55.5852
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96 -55.3859 97 -57.3343 98 -57.2815 99 -55.4428 100 -54.5333
101 -54.4214 102 -55.8528 103 -54.3039 104 -54.5119 105 -55.4531
106 -53.7800 107 -53.8390 108 -53.6442 109 -53.9705 110 -54.0349
111 -70.2520 112 -70.5915 113 -70.8909 114 -70.8554 115 -70.6776
116 -70.5527 117 -70.5836 118 -70.6788 119 -71.1750 120 -70.7808
121 -77.2336 122 -75.8221 123 -75.7959 124 -75.9177 125 -75.9759
126 -76.8563 127 -76.0808 128 -76.1734 129 -76.1310 130 -76.1396
131 -77.2892 132 -76.0760 133 -75.9230 134 -75.5141 135 -75.7399
136 -77.1714 137 -75.8361 138 -76.0054 139 -75.9950 140 -75.8680
141 -77.1168 142 -76.6773 143 -76.4270 144 -76.0480 145 -75.9695
146 -37.9369 147 -38.0872 148 -37.5940 149 -37.6051 150 -37.7263
151 -37.7401 152 -37.4651 153 -37.4888 154 -37.7313 155 -37.6314
156 -38.3943 157 -38.2032 158 -37.2674 159 -37.4040 160 -36.9462
161 -37.2664 162 -37.3253 163 -37.4128 164 -37.5684 165 -37.4297
166 -38.2695 167 -38.1016 168 -37.2365 169 -37.7079 170 -37.3996
171 -37.4223 172 -37.6053 173 -37.7086 174 -38.0178 175 -37.8493
176 -38.1510 177 -38.2475 178 -37.2525 179 -37.6566 180 -37.3567
181 -37.1884 182 -37.8549 183 -38.0898 184 -38.1709 185 -37.7322
186 -38.3085 187 -38.3452 188 -37.6881 189 -37.7295 190 -37.5829
191 -37.7998 192 -36.8717 193 -37.0276 194 -37.3281 195 -37.5663
196 -39.8336 197 -36.8050
E-fermi : -0.3805 XC(G=0): -7.3710 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6430 2.00000
3 -22.6333 2.00000
4 -22.6085 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004
-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.395
0.004 0.006 8.421 -0.008 0.004 -18.610 0.013 -0.004
0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011
0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.127 -4.358 -0.449 -0.029 -0.313 -0.105 -0.003 -0.070
-4.358 2.233 0.284 0.051 0.240 0.067 0.003 0.046
-0.449 0.284 1.886 -0.200 0.247 0.204 -0.039 0.035
-0.029 0.051 -0.200 1.397 0.208 -0.039 0.118 0.027
-0.313 0.240 0.247 0.208 1.530 0.035 0.027 0.131
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 900.29908 900.29908 900.29908
Ewald -3806.37455 73.97872 -3005.67456 -190.50301 2259.47692 1108.41990
Hartree 5999.32400 9644.06323 6498.94723 -307.11864 1151.21738 200.18752
E(xc) -2772.53765 -2774.43105 -2772.23280 0.93430 5.80275 4.87342
Local -10827.77902-18444.59984-12186.62879 523.57876 -3339.23892 -1229.40851
n-local -1260.07869 -1258.74163 -1257.85870 -8.26586 -0.15616 -5.24958
augment 137.07675 139.33029 140.83639 -0.36933 2.29416 0.27208
Kinetic 11609.81300 11703.90541 11663.84639 -14.79433 -80.16596 -74.42455
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2570719 -16.1957853 -18.4657487 3.4618900 -0.7698216 4.6702895
in kB -13.2774808 -10.6155139 -12.1033595 2.2690929 -0.5045789 3.0611374
external PRESSURE = -11.9987847 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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-----------------------------------------------------------------------------------------------
0.818E+01 0.441E+01 0.602E+02 0.478E-12 -.142E-13 -.394E-12 -.824E+01 -.446E+01 -.602E+02 0.335E-01 -.684E-04 0.474E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58176 5.95593 11.86621 -0.003992 -0.015869 0.009659
0.27809 6.68537 12.46446 0.003893 0.009413 0.003672
0.36497 7.96121 11.88901 -0.002274 0.007378 -0.004014
12.75489 8.04569 10.85956 0.000984 -0.008800 0.006497
1.28815 8.90423 12.32592 0.008843 -0.005731 0.009592
2.10173 8.48522 13.37206 0.002187 -0.004733 0.001682
2.02816 7.20037 0.45855 0.002627 -0.005339 0.001078
1.11990 6.24886 0.01131 -0.005248 -0.001262 -0.005120
2.87920 7.16637 1.67507 0.000546 0.002909 -0.006524
2.99544 9.31312 0.74565 -0.004552 0.008228 -0.009493
3.63683 9.05755 3.11167 0.001700 -0.002797 -0.009135
4.56977 10.08247 3.25351 -0.003898 -0.003329 0.000269
4.65296 10.79531 4.45070 -0.007441 -0.010214 -0.002190
3.79632 10.45855 5.49674 -0.002165 0.003773 0.004130
2.86847 9.41804 5.36317 0.001579 0.003327 -0.000291
2.78794 8.71716 4.17426 0.003855 0.007186 -0.004845
4.43238 12.25829 7.01661 0.005121 -0.002539 -0.005619
5.82042 12.35990 7.04850 0.008865 -0.007086 -0.000949
6.43632 0.01815 7.62110 0.004976 0.002372 0.003321
5.62455 1.02490 8.14476 -0.005788 -0.000337 -0.003010
4.23222 0.93069 8.06904 -0.003769 0.006227 0.003953
3.62369 13.28018 7.50016 -0.000364 -0.003598 -0.000405
7.17580 2.04711 9.84101 -0.006922 0.001763 -0.002837
7.28955 3.41494 10.41422 0.004128 -0.006434 -0.000198
6.32832 4.22775 9.80538 0.000878 -0.001686 -0.010152
5.64590 3.43290 8.76389 0.003176 -0.004453 -0.003146
6.11942 5.55651 10.15927 0.001248 -0.003054 -0.000518
6.99163 6.03727 11.12655 -0.004889 0.014269 0.005537
7.97274 5.23231 11.71102 -0.002647 0.002674 0.008756
8.14740 3.88962 11.39901 0.000509 0.006789 0.008657
8.82383 6.08509 12.56557 -0.001502 0.003673 0.005462
7.18075 7.42905 11.61228 0.004006 0.000189 0.009225
9.23910 8.54128 12.55660 0.005007 0.002602 0.002329
10.24456 8.48025 0.05663 -0.004167 -0.004924 0.001149
11.23559 9.45109 0.08370 0.005304 0.000336 0.001890
11.20254 10.50480 12.64510 0.010452 0.008401 -0.000667
10.16550 10.61056 11.71949 0.003430 0.001623 -0.008029
9.18439 9.62696 11.66814 -0.003382 -0.005828 -0.006093
12.55268 11.94537 0.42425 0.007647 0.006269 0.008537
0.42098 12.10626 0.80194 0.006703 -0.000009 -0.008630
0.73881 12.50135 2.10668 0.003115 0.001768 -0.002478
13.17766 12.76815 2.99700 0.006100 0.003283 0.000915
11.84393 12.74596 2.56610 0.000361 0.002939 -0.002437
11.52567 12.32012 1.29296 0.003772 0.004415 -0.001814
12.52550 12.28581 5.29057 -0.007843 0.000731 -0.002389
12.57643 13.00081 6.57056 0.005007 0.002400 -0.000018
0.19351 0.48397 6.50546 -0.001820 0.000431 0.008782
0.67623 0.53647 5.08092 0.005452 0.002098 0.003198
0.61374 1.17326 7.64004 -0.007812 -0.005023 0.011252
13.31534 0.93249 8.78945 -0.003881 0.001352 0.000277
12.15084 0.16942 8.76473 0.010086 0.004445 0.002722
11.75188 12.85854 7.67509 0.004597 0.004950 -0.000025
11.45500 0.27630 10.05948 -0.014241 -0.006290 0.005748
0.04470 1.49130 10.20395 0.010412 0.013784 0.004470
11.91967 1.44324 12.21872 0.003862 -0.008099 -0.012033
10.56930 1.45943 12.61478 0.007644 -0.001322 0.002118
10.20463 1.90534 0.41329 -0.001545 0.003921 0.002017
11.17593 2.36914 1.30200 -0.001404 0.002654 0.008253
12.52198 2.33319 0.92946 -0.005123 -0.000606 -0.009097
12.89451 1.86225 13.14389 0.001263 -0.004321 -0.000493
9.77796 3.36247 3.06197 -0.013380 0.012416 0.008206
8.82921 4.00837 2.26174 -0.000920 0.002218 -0.001236
7.76310 4.69131 2.85508 0.002210 -0.001561 -0.014628
7.63255 4.73447 4.24177 -0.003813 0.000361 -0.002067
8.57713 4.07205 5.03900 0.004713 -0.002387 -0.002809
9.63716 3.38603 4.45803 0.003084 0.000685 0.008796
5.39426 5.36071 5.40717 -0.007907 0.002330 0.005017
5.11713 6.50343 6.35430 -0.001627 0.006822 0.007509
6.22651 7.35760 6.34518 -0.005551 -0.002820 0.008670
7.17043 6.86729 5.31707 -0.000421 -0.001853 -0.003483
6.37188 8.43846 7.21275 -0.008468 0.005965 0.007206
5.30154 8.64835 8.07171 -0.009914 -0.004129 -0.003577
4.14697 7.86396 8.03053 -0.002548 -0.000534 -0.007884
4.02330 6.75903 7.18333 -0.001916 0.001070 -0.000843
3.14326 8.49055 8.93972 -0.006376 -0.003069 -0.004820
5.10156 9.74880 9.04717 -0.006837 0.003991 -0.010073
3.03445 10.78330 10.01304 0.004063 -0.009647 -0.010097
1.67014 10.93787 9.74151 0.004197 0.011343 -0.000059
1.00051 12.10760 10.09367 -0.003988 -0.004370 -0.008886
1.70187 13.18896 10.63555 -0.010237 -0.005149 -0.012123
3.03175 12.99101 11.02429 -0.009946 -0.007002 -0.010157
3.68993 11.79332 10.73948 -0.005642 0.011319 -0.000450
1.48455 3.64593 10.05473 0.000346 -0.004856 0.001775
0.08500 3.06766 10.20744 0.016667 -0.006509 -0.006459
12.55788 3.56067 9.21958 -0.003859 0.007013 -0.007574
12.95435 4.27707 8.14113 0.004068 -0.001019 0.010220
0.89380 4.53195 7.86286 -0.011607 0.000359 -0.002276
1.85020 4.18744 8.75508 -0.000788 -0.005164 -0.000588
11.06412 5.84435 7.93056 -0.002605 0.002244 0.005869
10.85477 6.97103 7.01496 0.004627 0.006581 -0.005897
11.49944 6.68640 5.80236 0.007004 -0.000104 -0.008351
12.28923 5.44193 5.99033 -0.001999 0.007683 -0.002850
11.37161 7.51226 4.68726 -0.000312 0.003027 -0.004451
10.61128 8.65850 4.90089 -0.003712 -0.005187 0.004917
10.08881 8.99016 6.15288 0.000461 0.001140 0.005789
10.16932 8.15338 7.25419 -0.003692 -0.006686 0.013589
9.31026 10.23823 6.02871 0.000734 -0.002089 -0.003907
10.07552 9.64267 3.92224 -0.000278 -0.002048 0.000127
8.58729 11.67312 4.14689 -0.003146 -0.002866 -0.000652
7.79261 11.56338 3.00103 -0.006271 0.007296 -0.002003
6.99680 12.63437 2.59055 0.004785 -0.000935 0.003486
7.03028 0.35038 3.33833 0.009052 -0.011200 0.004390
7.86952 0.47409 4.45143 0.006330 -0.007537 0.001623
8.63105 12.88446 4.85046 -0.002927 0.000319 0.000201
5.57851 1.71298 1.94548 0.009008 -0.005114 0.001326
4.39134 2.44361 2.05091 0.003085 -0.002828 0.001172
3.75029 2.85663 0.88543 -0.003882 0.001308 0.001208
4.27360 2.53789 13.09946 0.001959 -0.003731 0.002286
5.45717 1.80476 13.01834 -0.002883 -0.004842 0.001542
6.12838 1.39956 0.70055 0.006215 -0.008339 -0.001688
12.04104 6.85053 10.95294 -0.000086 0.009628 0.001895
3.37781 8.48436 1.83620 0.001611 0.001407 -0.002098
6.18345 2.13505 8.83037 -0.000619 -0.005135 -0.004655
8.38138 7.42096 12.36644 0.003148 0.009515 0.006956
13.35724 12.98241 4.39524 -0.000023 0.000041 0.005146
12.27990 1.01917 10.90452 0.002641 -0.003006 -0.009266
6.70669 5.61229 4.90043 -0.003142 0.007382 0.005262
3.74191 9.65913 9.47789 0.002091 -0.003461 -0.007406
12.03536 5.01122 7.33780 0.001941 0.000138 0.005508
9.28374 10.55346 4.66598 0.000024 -0.002715 0.002380
3.75298 11.08409 6.71730 0.001173 0.007265 0.015570
12.15678 4.83376 12.11044 -0.003895 -0.003929 -0.002094
12.51167 8.95310 10.07657 -0.005216 0.000958 -0.006256
3.08036 6.23419 2.43825 -0.002634 -0.007843 0.011644
3.29993 10.48770 0.60917 0.000174 -0.010661 0.005014
12.22999 11.45069 12.63862 0.005786 0.003062 -0.003803
7.75869 1.03234 10.18216 -0.004309 0.000961 0.003219
4.78875 3.80852 7.97533 0.010892 -0.003369 0.003731
9.74541 5.72422 13.28017 -0.007444 0.005444 -0.000055
6.46788 8.39877 11.40089 -0.002965 0.002363 -0.007769
10.92543 2.74597 2.61440 -0.003843 0.003392 -0.003642
11.91793 11.25142 5.04947 0.000045 -0.006920 -0.001869
1.50492 1.27281 4.57821 0.012682 0.007989 0.000958
10.31039 13.28632 10.30867 0.005769 0.007475 -0.009401
2.24914 3.71558 11.02365 0.004675 0.000732 -0.011790
1.23288 1.00804 10.83956 -0.002103 -0.000392 0.002336
4.69397 4.41342 5.11708 -0.006712 -0.007115 -0.003251
8.16334 7.42725 4.87363 0.001356 0.008881 -0.001768
2.00468 8.08970 9.15185 -0.007100 -0.003321 -0.003026
5.91387 10.58742 9.39052 0.000212 0.002841 0.000277
6.19996 1.42142 3.14780 -0.003354 0.003435 -0.006788
10.50907 5.63535 9.00822 0.000450 0.000072 -0.009939
13.03885 4.87803 5.21286 0.000223 0.002788 -0.004772
8.75492 10.85553 6.93426 -0.005020 0.003515 0.006962
10.21738 9.66139 2.71454 -0.004198 0.005231 0.006531
1.32991 9.91348 11.92157 -0.004334 -0.013526 -0.000105
1.02413 5.26172 0.46397 0.003340 -0.002143 0.005559
5.20546 10.35214 2.41281 -0.000943 0.000547 0.007388
5.36130 11.61654 4.54594 -0.009890 -0.008825 0.008288
2.19080 9.20187 6.18959 -0.002709 -0.000941 -0.002782
2.04722 7.92609 4.05768 0.005358 0.006032 -0.004708
6.46328 11.55381 6.70298 0.005120 -0.010271 -0.001883
7.52006 0.07549 7.71098 -0.009367 -0.001956 0.000584
3.60938 1.71314 8.49538 -0.006043 0.005541 0.003576
2.54616 13.13765 7.49254 -0.000790 -0.000876 0.000087
5.35732 6.17502 9.68826 -0.000620 0.004556 -0.005473
8.92706 3.28265 11.85883 0.002562 -0.004919 0.006770
10.26630 7.66890 0.77599 0.003994 0.012666 0.004699
12.01151 9.40581 0.84605 0.009549 0.007498 -0.000637
10.12069 11.46078 11.04222 0.006773 0.002192 -0.011631
8.38025 9.71519 10.93855 0.006314 0.000440 -0.002681
1.21703 11.84433 0.10518 0.010700 0.003701 0.004847
1.78087 12.53218 2.42631 0.000106 -0.000841 0.006852
11.04627 13.03933 3.24808 0.002610 -0.001650 0.000837
10.48622 12.25129 0.97473 0.011017 0.004236 -0.001318
1.47791 1.83576 7.60904 -0.006729 -0.011420 0.004345
10.88865 12.19133 7.70668 -0.000502 -0.001522 -0.006264
9.80228 1.08887 11.93730 -0.002051 -0.004810 -0.002109
9.15671 1.86758 0.70870 -0.007985 0.001529 -0.002219
13.28192 2.64973 1.64607 -0.011242 -0.000927 -0.000843
0.48207 1.85610 12.88889 -0.005870 -0.002904 0.005057
8.95964 4.04544 1.18330 -0.011637 0.004637 0.006034
7.04697 5.22512 2.22890 -0.009677 0.007767 0.000947
8.48780 4.11819 6.12687 0.000961 -0.000426 -0.001527
10.38528 2.88046 5.07068 0.001139 0.003192 -0.000373
7.24608 9.08945 7.22233 -0.006557 -0.003522 -0.001503
3.12785 6.14148 7.16539 0.001994 0.004678 -0.002385
1.09438 10.13663 9.28522 0.002366 0.002918 -0.002414
13.40156 12.09628 9.93330 0.000926 0.001045 -0.006497
3.59454 0.32119 11.54199 -0.004118 -0.006356 -0.004988
4.72904 11.67492 11.03456 0.000784 -0.002035 -0.004796
13.22221 3.33321 11.21681 0.008055 -0.003947 -0.004488
11.50075 3.39561 9.42581 0.015095 -0.000434 0.000514
1.16753 5.00747 6.92086 -0.004672 0.001837 -0.010767
2.90346 4.39797 8.57484 0.003425 0.004588 -0.011209
11.80560 7.26257 3.71829 -0.005487 0.000705 0.002983
9.71835 8.39699 8.21644 -0.003400 0.005554 0.002880
7.77126 10.62660 2.44497 -0.000123 -0.007259 0.001472
6.34220 12.51926 1.72772 0.006558 -0.003602 0.001849
7.85428 1.40991 5.00660 0.004159 -0.004830 0.000399
9.26089 12.98073 5.73250 0.001018 -0.004710 0.006373
4.00183 2.69260 3.03889 0.007371 -0.000853 0.011271
2.83145 3.43973 0.96218 -0.002343 0.010397 0.013254
5.87536 1.52789 12.05036 0.000639 -0.001762 0.001336
7.06434 0.84879 0.62221 0.009921 -0.009892 -0.002447
11.25750 6.59967 10.34159 -0.003337 -0.008693 0.002111
3.75462 2.86439 12.19979 -0.001477 -0.003859 0.014463
-----------------------------------------------------------------------------------
total drift: -0.021571 -0.049074 0.025927
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4902792755 eV
energy without entropy= -1428.5400711321 energy(sigma->0) = -1428.50687656
d Force = 0.3556750E-03[ 0.240E-03, 0.472E-03] d Energy = 0.3561250E-03-0.450E-06
d Force = 0.1199865E-01[ 0.117E-01, 0.123E-01] d Ewald = 0.1199935E-01-0.699E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000356 1 .order -0.000356 -0.000472 -0.000240
(g-gl).g = 0.203E-02 g.g = 0.189E-02 gl.gl = 0.361E-02
g(Force) = 0.189E-02 g(Stress)= 0.000E+00 ortho =-0.418E-04
gamma = 0.56162
trial = 0.25220
opt step = 0.51319 (harmonic = 0.51319) maximal distance =0.00091749
next E = -1428.490403 (d E = -0.00048)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.3228635E-04 (-0.4463875E-02)
number of electron 692.0000032 magnetization
augmentation part 29.5078016 magnetization
free energy = -0.142849031707E+04 energy without entropy= -0.142854002154E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.7405775E-04 (-0.9965104E-04)
number of electron 692.0000032 magnetization
augmentation part 29.5076731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9843
0.9843
free energy = -0.142849039113E+04 energy without entropy= -0.142854008088E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 732
total energy-change (2. order) : 0.5817812E-05 (-0.3095500E-05)
number of electron 692.0000032 magnetization
augmentation part 29.5076731 magnetization
free energy = -0.142849038531E+04 energy without entropy= -0.142854009404E+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 -57.1279 2 -55.2137 3 -55.2326 4 -57.1490 5 -55.0763
6 -55.2789 7 -55.2940 8 -55.1801 9 -57.2139 10 -57.2386
11 -55.3224 12 -54.4064 13 -54.2904 14 -55.8373 15 -54.3424
16 -54.4619 17 -55.6538 18 -54.2356 19 -54.3364 20 -55.3771
21 -54.3872 22 -54.2270 23 -57.4042 24 -55.5155 25 -55.5127
26 -57.4492 27 -55.4160 28 -55.5219 29 -55.4875 30 -55.3364
31 -57.3859 32 -57.4315 33 -55.3040 34 -54.1056 35 -54.0625
36 -55.4207 37 -53.8666 38 -54.1297 39 -55.5672 40 -54.1333
41 -54.3022 42 -55.2512 43 -54.2628 44 -54.1224 45 -57.2949
46 -55.3211 47 -55.4020 48 -57.2875 49 -55.2702 50 -55.4736
51 -55.2432 52 -55.1886 53 -56.9326 54 -57.4843 55 -55.3655
56 -54.1981 57 -54.2844 58 -55.6947 59 -54.1733 60 -54.2672
61 -55.9719 62 -54.3762 63 -54.5526 64 -55.4007 65 -54.6585
66 -54.5006 67 -57.2078 68 -55.3824 69 -55.3821 70 -57.2706
71 -55.2203 72 -55.3265 73 -55.3723 74 -55.3025 75 -57.3105
76 -57.1630 77 -55.3036 78 -54.1617 79 -54.2137 80 -55.7433
81 -54.1288 82 -54.1811 83 -56.4347 84 -55.0190 85 -55.0181
86 -56.0352 87 -55.1698 88 -54.6081 89 -57.8581 90 -55.5854
91 -55.5919 92 -57.7054 93 -55.3987 94 -55.4272 95 -55.4074
96 -55.3861 97 -57.3340 98 -57.2818 99 -55.4430 100 -54.5337
101 -54.4214 102 -55.8523 103 -54.3040 104 -54.5123 105 -55.4526
106 -53.7796 107 -53.8388 108 -53.6439 109 -53.9701 110 -54.0346
111 -70.2506 112 -70.5934 113 -70.8923 114 -70.8571 115 -70.6766
116 -70.5517 117 -70.5846 118 -70.6790 119 -71.1753 120 -70.7805
121 -77.2348 122 -75.8215 123 -75.7960 124 -75.9167 125 -75.9773
126 -76.8562 127 -76.0797 128 -76.1734 129 -76.1310 130 -76.1383
131 -77.2888 132 -76.0762 133 -75.9231 134 -75.5160 135 -75.7403
136 -77.1707 137 -75.8335 138 -76.0044 139 -75.9935 140 -75.8679
141 -77.1147 142 -76.6767 143 -76.4266 144 -76.0478 145 -75.9700
146 -37.9377 147 -38.0873 148 -37.5941 149 -37.6050 150 -37.7249
151 -37.7378 152 -37.4668 153 -37.4887 154 -37.7328 155 -37.6305
156 -38.3960 157 -38.2050 158 -37.2689 159 -37.4049 160 -36.9468
161 -37.2672 162 -37.3257 163 -37.4121 164 -37.5696 165 -37.4305
166 -38.2682 167 -38.0999 168 -37.2375 169 -37.7083 170 -37.4010
171 -37.4234 172 -37.6060 173 -37.7088 174 -38.0180 175 -37.8502
176 -38.1490 177 -38.2464 178 -37.2525 179 -37.6568 180 -37.3566
181 -37.1873 182 -37.8560 183 -38.0918 184 -38.1679 185 -37.7324
186 -38.3074 187 -38.3429 188 -37.6878 189 -37.7306 190 -37.5831
191 -37.7979 192 -36.8711 193 -37.0278 194 -37.3295 195 -37.5672
196 -39.8304 197 -36.8053
E-fermi : -0.3803 XC(G=0): -7.3710 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9661 2.00000
2 -22.6445 2.00000
3 -22.6341 2.00000
4 -22.6062 2.00000
5 -22.5973 2.00000
6 -22.5585 2.00000
7 -22.5289 2.00000
8 -22.5156 2.00000
9 -22.4430 2.00000
10 -22.4274 2.00000
11 -22.3802 2.00000
12 -22.3719 2.00000
13 -22.3295 2.00000
14 -22.2868 2.00000
15 -22.2042 2.00000
16 -22.0785 2.00000
17 -22.0655 2.00000
18 -21.9593 2.00000
19 -21.9159 2.00000
20 -21.8662 2.00000
21 -21.8622 2.00000
22 -21.8405 2.00000
23 -21.7770 2.00000
24 -21.7192 2.00000
25 -21.4730 2.00000
26 -20.2501 2.00000
27 -19.9412 2.00000
28 -19.8796 2.00000
29 -19.8464 2.00000
30 -19.7550 2.00000
31 -19.7164 2.00000
32 -19.7094 2.00000
33 -19.6696 2.00000
34 -19.6230 2.00000
35 -19.3626 2.00000
36 -18.1356 2.00000
37 -18.0914 2.00000
38 -17.9537 2.00000
39 -17.9067 2.00000
40 -17.7275 2.00000
41 -17.2577 2.00000
42 -17.1109 2.00000
43 -17.0952 2.00000
44 -16.9537 2.00000
45 -16.8844 2.00000
46 -16.8257 2.00000
47 -16.7432 2.00000
48 -16.6694 2.00000
49 -16.5747 2.00000
50 -16.3827 2.00000
51 -15.9979 2.00000
52 -15.9359 2.00000
53 -15.8389 2.00000
54 -15.7324 2.00000
55 -15.5978 2.00000
56 -15.3399 2.00000
57 -15.2440 2.00000
58 -15.2423 2.00000
59 -15.0423 2.00000
60 -14.9846 2.00000
61 -14.9668 2.00000
62 -14.7606 2.00000
63 -14.7296 2.00000
64 -14.7014 2.00000
65 -14.4011 2.00000
66 -14.3122 2.00000
67 -14.2680 2.00000
68 -14.1979 2.00000
69 -14.1740 2.00000
70 -14.1549 2.00000
71 -14.0637 2.00000
72 -14.0140 2.00000
73 -13.9727 2.00000
74 -13.9465 2.00000
75 -13.9090 2.00000
76 -13.8527 2.00000
77 -13.6905 2.00000
78 -13.6232 2.00000
79 -13.4689 2.00000
80 -13.3673 2.00000
81 -13.0213 2.00000
82 -12.8984 2.00000
83 -12.8571 2.00000
84 -12.7792 2.00000
85 -12.6403 2.00000
86 -12.5416 2.00000
87 -12.5214 2.00000
88 -12.4859 2.00000
89 -12.4247 2.00000
90 -12.2631 2.00000
91 -12.1497 2.00000
92 -11.9761 2.00000
93 -11.9597 2.00000
94 -11.7205 2.00000
95 -11.6730 2.00000
96 -11.5984 2.00000
97 -11.4373 2.00000
98 -11.4251 2.00000
99 -11.3014 2.00000
100 -11.1962 2.00000
101 -11.1482 2.00000
102 -11.0500 2.00000
103 -11.0186 2.00000
104 -10.9688 2.00000
105 -10.9502 2.00000
106 -10.8766 2.00000
107 -10.8124 2.00000
108 -10.6680 2.00000
109 -10.6315 2.00000
110 -10.5476 2.00000
111 -10.5222 2.00000
112 -10.5119 2.00000
113 -10.3993 2.00000
114 -10.3572 2.00000
115 -10.3117 2.00000
116 -10.2447 2.00000
117 -10.2431 2.00000
118 -10.1825 2.00000
119 -10.1639 2.00000
120 -10.0808 2.00000
121 -10.0328 2.00000
122 -9.9838 2.00000
123 -9.8985 2.00000
124 -9.7788 2.00000
125 -9.6895 2.00000
126 -9.5481 2.00000
127 -9.4483 2.00000
128 -9.3973 2.00000
129 -9.3049 2.00000
130 -9.1972 2.00000
131 -9.1512 2.00000
132 -9.0941 2.00000
133 -9.0696 2.00000
134 -9.0201 2.00000
135 -8.9300 2.00000
136 -8.8393 2.00000
137 -8.7957 2.00000
138 -8.7794 2.00000
139 -8.7689 2.00000
140 -8.6856 2.00000
141 -8.6731 2.00000
142 -8.4456 2.00000
143 -8.3813 2.00000
144 -8.3251 2.00000
145 -8.2634 2.00000
146 -8.1184 2.00000
147 -8.0825 2.00000
148 -8.0648 2.00000
149 -7.9928 2.00000
150 -7.8781 2.00000
151 -7.8408 2.00000
152 -7.8243 2.00000
153 -7.7739 2.00000
154 -7.7601 2.00000
155 -7.6872 2.00000
156 -7.6483 2.00000
157 -7.6061 2.00000
158 -7.5535 2.00000
159 -7.5060 2.00000
160 -7.4000 2.00000
161 -7.3679 2.00000
162 -7.3224 2.00000
163 -7.2758 2.00000
164 -7.1941 2.00000
165 -7.1720 2.00000
166 -7.1365 2.00000
167 -7.1214 2.00000
168 -7.1004 2.00000
169 -7.0949 2.00000
170 -7.0729 2.00000
171 -7.0325 2.00000
172 -7.0103 2.00000
173 -7.0023 2.00000
174 -6.9832 2.00000
175 -6.9405 2.00000
176 -6.9122 2.00000
177 -6.8905 2.00000
178 -6.8676 2.00000
179 -6.8336 2.00000
180 -6.7992 2.00000
181 -6.7889 2.00000
182 -6.7718 2.00000
183 -6.7264 2.00000
184 -6.7160 2.00000
185 -6.6659 2.00000
186 -6.6611 2.00000
187 -6.6362 2.00000
188 -6.6138 2.00000
189 -6.5652 2.00000
190 -6.5512 2.00000
191 -6.4979 2.00000
192 -6.4540 2.00000
193 -6.4347 2.00000
194 -6.4162 2.00000
195 -6.3752 2.00000
196 -6.3552 2.00000
197 -6.3526 2.00000
198 -6.3315 2.00000
199 -6.3111 2.00000
200 -6.2700 2.00000
201 -6.2455 2.00000
202 -6.2047 2.00000
203 -6.1739 2.00000
204 -6.1593 2.00000
205 -6.1246 2.00000
206 -6.1007 2.00000
207 -6.0814 2.00000
208 -6.0752 2.00000
209 -6.0260 2.00000
210 -6.0027 2.00000
211 -5.9826 2.00000
212 -5.9696 2.00000
213 -5.9274 2.00000
214 -5.9210 2.00000
215 -5.8937 2.00000
216 -5.8812 2.00000
217 -5.8670 2.00000
218 -5.8433 2.00000
219 -5.8278 2.00000
220 -5.8019 2.00000
221 -5.7740 2.00000
222 -5.7447 2.00000
223 -5.7331 2.00000
224 -5.6904 2.00000
225 -5.6695 2.00000
226 -5.6590 2.00000
227 -5.6143 2.00000
228 -5.5935 2.00000
229 -5.5528 2.00000
230 -5.5276 2.00000
231 -5.5087 2.00000
232 -5.4970 2.00000
233 -5.4920 2.00000
234 -5.4405 2.00000
235 -5.4267 2.00000
236 -5.3753 2.00000
237 -5.3546 2.00000
238 -5.3317 2.00000
239 -5.3047 2.00000
240 -5.2836 2.00000
241 -5.2593 2.00000
242 -5.2315 2.00000
243 -5.2162 2.00000
244 -5.1855 2.00000
245 -5.1645 2.00000
246 -5.1552 2.00000
247 -5.0950 2.00000
248 -5.0747 2.00000
249 -5.0688 2.00000
250 -5.0490 2.00000
251 -5.0331 2.00000
252 -4.9859 2.00000
253 -4.9539 2.00000
254 -4.9405 2.00000
255 -4.9129 2.00000
256 -4.8949 2.00000
257 -4.8274 2.00000
258 -4.8153 2.00000
259 -4.7888 2.00000
260 -4.7583 2.00000
261 -4.7433 2.00000
262 -4.7119 2.00000
263 -4.6705 2.00000
264 -4.6170 2.00000
265 -4.6046 2.00000
266 -4.5386 2.00000
267 -4.4653 2.00000
268 -4.3743 2.00000
269 -4.3200 2.00000
270 -4.2953 2.00000
271 -4.2723 2.00000
272 -4.1239 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015
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0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.569
total augmentation occupancy for first ion, spin component: 1
9.128 -4.359 -0.449 -0.030 -0.314 -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 -3806.46784 73.61564 -3005.22987 -190.44084 2259.56834 1107.53948
Hartree 5999.34629 9643.78834 6499.20531 -307.36169 1151.11931 199.42019
E(xc) -2772.53388 -2774.42722 -2772.22705 0.93699 5.80382 4.87407
Local -10827.73211-18443.98609-12187.32296 523.86582 -3339.17052 -1227.75510
n-local -1260.07325 -1258.74023 -1257.85210 -8.26321 -0.15482 -5.24283
augment 137.07513 139.32989 140.83440 -0.37297 2.29222 0.27066
Kinetic 11609.81626 11703.91094 11663.77478 -14.97571 -80.25346 -74.51855
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2703181 -16.2096428 -18.5184103 3.3883957 -0.7951224 4.5879094
in kB -13.2861630 -10.6245967 -12.1378765 2.2209211 -0.5211623 3.0071414
external PRESSURE = -12.0162121 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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0.379E+02 -.161E+02 -.444E+02 -.400E+02 0.174E+02 0.498E+02 0.210E+01 -.137E+01 -.534E+01 -.757E-03 0.135E-03 -.628E-03
0.440E+02 -.296E+02 -.178E+02 -.488E+02 0.327E+02 0.183E+02 0.483E+01 -.310E+01 -.427E+00 -.520E-03 -.177E-03 -.790E-03
-.144E+02 0.259E+02 0.248E+02 0.167E+02 -.275E+02 -.299E+02 -.221E+01 0.151E+01 0.508E+01 0.784E-04 0.192E-03 -.407E-03
-.398E+02 0.359E+02 0.208E+02 0.448E+02 -.388E+02 -.213E+02 -.495E+01 0.293E+01 0.477E+00 0.433E-03 -.815E-04 0.681E-04
0.561E+02 0.226E+01 0.316E+02 -.617E+02 -.410E+01 -.359E+02 0.557E+01 0.183E+01 0.432E+01 0.163E-03 0.913E-03 -.367E-03
0.959E+01 -.183E+02 0.176E+02 -.125E+02 0.202E+02 -.224E+02 0.290E+01 -.183E+01 0.485E+01 -.987E-04 0.263E-03 -.188E-03
-----------------------------------------------------------------------------------------------
0.812E+01 0.437E+01 0.601E+02 0.109E-11 0.785E-12 0.878E-12 -.818E+01 -.442E+01 -.601E+02 0.335E-01 -.650E-03 0.451E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58164 5.95564 11.86639 -0.008262 -0.012933 0.004181
0.27795 6.68520 12.46449 0.009366 0.007102 0.010013
0.36490 7.96106 11.88917 -0.004681 0.005727 -0.007481
12.75489 8.04550 10.85980 -0.005251 -0.011360 0.002619
1.28812 8.90402 12.32585 0.015337 -0.004782 0.015332
2.10196 8.48520 13.37193 -0.001206 -0.004906 -0.000587
2.02828 7.20040 0.45837 0.004915 -0.007773 0.006438
1.11992 6.24876 0.01128 -0.005737 0.001587 -0.006457
2.87931 7.16666 1.67508 -0.003895 -0.012868 -0.006342
2.99562 9.31324 0.74564 -0.006914 0.003538 -0.010363
3.63682 9.05752 3.11158 0.004373 0.001173 -0.006386
4.56967 10.08247 3.25373 -0.001537 -0.002776 -0.003759
4.65282 10.79532 4.45092 0.002095 -0.005120 -0.011120
3.79629 10.45860 5.49659 -0.009223 0.001888 0.018319
2.86848 9.41809 5.36298 -0.005194 0.001145 0.008180
2.78796 8.71723 4.17416 -0.005228 -0.003041 -0.007231
4.43220 12.25807 7.01647 0.022648 0.010456 0.001069
5.82066 12.35990 7.04858 -0.012515 -0.003349 -0.000372
6.43635 0.01827 7.62115 0.009570 -0.004029 0.000419
5.62473 1.02495 8.14464 -0.023945 -0.002331 -0.004488
4.23217 0.93075 8.06902 0.004013 -0.006117 -0.002345
3.62355 13.28004 7.50011 0.003997 0.001321 0.001451
7.17574 2.04708 9.84087 0.005089 -0.013813 0.006144
7.28953 3.41499 10.41417 0.009810 -0.010376 0.003791
6.32833 4.22764 9.80517 0.000547 0.011880 -0.004857
5.64597 3.43293 8.76368 -0.007557 -0.005876 -0.014577
6.11935 5.55659 10.15921 0.011552 -0.012760 0.004328
6.99160 6.03726 11.12679 -0.010702 0.018675 0.001793
7.97263 5.23245 11.71141 -0.000356 -0.010942 0.005279
8.14744 3.88956 11.39929 -0.010657 0.017358 0.001720
8.82375 6.08517 12.56590 0.011180 0.003678 0.014929
7.18082 7.42912 11.61253 -0.012895 0.018133 0.002698
9.23907 8.54139 12.55674 0.008905 0.007572 0.001795
10.24455 8.48047 0.05666 0.000426 -0.000568 0.000412
11.23583 9.45113 0.08371 0.001846 0.009130 -0.007356
11.20284 10.50496 12.64494 0.006191 0.003000 0.000300
10.16566 10.61052 11.71919 0.010127 0.001488 -0.001100
9.18452 9.62691 11.66808 -0.001390 -0.004440 -0.005472
12.55290 11.94565 0.42418 0.008469 0.006897 0.009689
0.42118 12.10645 0.80199 0.006882 -0.000851 -0.008428
0.73904 12.50140 2.10675 0.004301 0.003065 0.001490
13.17782 12.76818 2.99703 0.004304 0.003967 0.003341
11.84403 12.74600 2.56613 0.005895 0.001687 -0.007049
11.52584 12.32033 1.29285 0.007526 0.004263 0.001134
12.52562 12.28595 5.29063 -0.001757 0.011651 0.001636
12.57642 13.00092 6.57069 0.010370 0.003036 -0.009574
0.19357 0.48407 6.50558 -0.006687 -0.005454 0.005685
0.67631 0.53650 5.08111 -0.001283 -0.003993 0.006099
0.61369 1.17309 7.64011 -0.000212 0.002486 0.015259
13.31534 0.93231 8.78950 -0.004824 0.003428 -0.000120
12.15089 0.16925 8.76459 0.008510 0.008696 0.012822
11.75193 12.85858 7.67499 -0.005738 -0.003235 0.001621
11.45486 0.27613 10.05938 0.000207 0.000722 0.002502
0.04466 1.49135 10.20398 0.010788 0.006229 -0.000780
11.91969 1.44302 12.21877 0.002454 -0.007485 -0.015124
10.56915 1.45929 12.61471 0.015108 0.001223 0.006157
10.20447 1.90545 0.41322 0.005124 0.002947 0.000421
11.17592 2.36930 1.30199 -0.008114 0.001066 0.003503
12.52196 2.33328 0.92949 -0.011154 -0.002864 -0.011819
12.89440 1.86215 13.14395 -0.002201 -0.004089 0.001302
9.77774 3.36273 3.06194 -0.004577 0.006687 0.007980
8.82913 4.00845 2.26170 -0.005117 0.005335 -0.003604
7.76307 4.69143 2.85498 -0.001354 -0.000100 -0.005772
7.63254 4.73453 4.24183 -0.006618 0.001314 -0.004961
8.57714 4.07212 5.03910 0.000602 0.000136 -0.003888
9.63710 3.38620 4.45800 0.002508 0.000919 0.009004
5.39422 5.36101 5.40750 -0.021953 -0.027005 -0.007701
5.11696 6.50332 6.35445 0.005899 0.013657 0.007913
6.22630 7.35765 6.34551 -0.005327 -0.014007 -0.001688
7.17005 6.86719 5.31729 0.010017 0.006002 -0.005842
6.37156 8.43844 7.21279 0.008200 0.015379 0.006142
5.30145 8.64840 8.07150 -0.020436 -0.005332 0.001609
4.14685 7.86395 8.03022 0.000779 0.008061 -0.001819
4.02327 6.75911 7.18327 -0.013077 -0.007900 -0.001892
3.14333 8.49065 8.93943 -0.011437 -0.009169 -0.006208
5.10133 9.74875 9.04689 -0.006888 0.005022 -0.007728
3.03432 10.78334 10.01269 0.011228 -0.011386 -0.008455
1.67018 10.93779 9.74116 -0.002831 0.016302 0.000433
1.00056 12.10762 10.09337 -0.002615 -0.010492 -0.010146
1.70182 13.18892 10.63535 -0.016366 -0.002639 -0.013953
3.03156 12.99112 11.02408 -0.002647 -0.009913 -0.008189
3.68976 11.79348 10.73921 -0.003052 0.008900 -0.000095
1.48467 3.64592 10.05455 0.005118 -0.001958 -0.000956
0.08509 3.06743 10.20741 0.019888 -0.000626 -0.010333
12.55786 3.56071 9.21966 0.006061 0.006263 -0.009039
12.95440 4.27711 8.14122 -0.001356 0.000525 0.010731
0.89379 4.53203 7.86292 -0.014243 0.007783 -0.019910
1.85026 4.18779 8.75479 0.002492 -0.012800 0.011040
11.06417 5.84442 7.93066 -0.004907 0.002922 0.007612
10.85484 6.97111 7.01513 0.004821 0.010456 -0.012618
11.49959 6.68655 5.80238 0.001384 0.003811 -0.001603
12.28924 5.44231 5.99038 0.004068 0.000054 -0.008179
11.37157 7.51234 4.68731 -0.001346 0.006517 -0.010832
10.61112 8.65864 4.90074 0.001475 -0.014908 0.013415
10.08875 8.99020 6.15291 0.002744 0.000274 -0.000359
10.16934 8.15349 7.25414 -0.005850 -0.010985 0.025561
9.31023 10.23813 6.02878 0.000281 -0.001482 -0.002488
10.07553 9.64257 3.92217 -0.004027 0.002669 0.000846
8.58721 11.67301 4.14698 -0.001197 -0.007511 -0.000700
7.79260 11.56329 3.00104 -0.006873 0.007773 -0.002158
6.99686 12.63447 2.59057 0.010577 -0.016577 0.002059
7.03059 0.35002 3.33845 -0.004740 0.006930 -0.001228
7.86960 0.47392 4.45139 0.010248 -0.003509 0.009206
8.63097 12.88438 4.85050 0.005627 -0.003039 0.008804
5.57859 1.71274 1.94566 0.015316 -0.007846 -0.007022
4.39149 2.44346 2.05121 0.002278 -0.002281 -0.002970
3.75044 2.85657 0.88563 0.000287 -0.001357 0.001858
4.27365 2.53776 13.09952 -0.000109 -0.002766 0.008483
5.45718 1.80461 13.01825 -0.002802 -0.004863 0.010948
6.12853 1.39925 0.70042 -0.004919 -0.001021 0.006117
12.04083 6.85013 10.95324 -0.001238 0.022274 -0.007022
3.37787 8.48443 1.83617 0.003281 0.000911 -0.000664
6.18353 2.13492 8.83006 0.004296 0.005133 0.002827
8.38136 7.42122 12.36687 -0.003986 0.001819 0.003234
13.35736 12.98248 4.39539 0.000445 0.000720 0.000841
12.28025 1.01900 10.90447 -0.014834 -0.007343 -0.005299
6.70646 5.61225 4.90070 0.003076 0.008803 0.003406
3.74170 9.65901 9.47751 0.005312 0.004925 -0.003733
12.03544 5.01160 7.33797 0.008785 -0.006036 0.002726
9.28373 10.55324 4.66609 -0.004867 0.005908 -0.000783
3.75292 11.08410 6.71737 -0.000975 -0.000721 0.008600
12.15626 4.83356 12.11009 -0.000865 -0.009372 0.003004
12.51180 8.95293 10.07673 -0.005448 -0.002570 -0.004271
3.08006 6.23419 2.43823 -0.002102 0.001120 0.007686
3.30014 10.48777 0.60959 0.000116 -0.006528 0.002118
12.23025 11.45108 12.63849 0.002248 -0.001188 -0.004578
7.75874 1.03217 10.18252 -0.016775 0.019850 -0.005089
4.78859 3.80839 7.97496 0.023267 -0.006837 0.015402
9.74565 5.72437 13.28047 -0.020730 0.009402 -0.009742
6.46762 8.39893 11.40052 0.014128 -0.016912 -0.001247
10.92531 2.74619 2.61426 -0.005911 0.005411 0.000481
11.91826 11.25172 5.04949 -0.010381 -0.022783 -0.005025
1.50495 1.27269 4.57851 0.022268 0.016571 -0.004470
10.31020 13.28643 10.30825 0.001675 0.005856 -0.005089
2.24959 3.71577 11.02323 0.001206 -0.001181 -0.012126
1.23271 1.00787 10.83939 0.002933 0.002992 0.006304
4.69395 4.41342 5.11696 0.003010 0.010743 0.004111
8.16292 7.42736 4.87368 -0.004235 0.005306 0.000923
2.00487 8.08955 9.15166 -0.011422 -0.003773 -0.002315
5.91345 10.58739 9.39053 0.003400 0.004419 -0.000187
6.20012 1.42127 3.14794 -0.000170 -0.000907 -0.007180
10.50895 5.63512 9.00821 0.000676 0.001531 -0.010480
13.03860 4.87833 5.21254 -0.003664 0.004974 0.002659
8.75500 10.85529 6.93451 -0.005737 0.004972 0.005012
10.21727 9.66156 2.71445 -0.003184 0.004195 0.006435
1.33025 9.91336 11.92196 -0.006885 -0.011657 -0.003894
1.02380 5.26158 0.46378 0.005486 -0.001580 0.007154
5.20549 10.35230 2.41319 -0.000852 0.000251 0.006820
5.36131 11.61655 4.54622 -0.012263 -0.011347 0.007658
2.19060 9.20168 6.18946 0.002120 0.001405 -0.007796
2.04704 7.92598 4.05748 0.011663 0.012817 -0.003033
6.46311 11.55381 6.70305 0.011655 -0.015093 -0.003625
7.52004 0.07587 7.71133 -0.008545 -0.003379 -0.000492
3.60955 1.71304 8.49540 -0.010440 0.010485 0.005975
2.54599 13.13729 7.49238 0.001299 0.000744 0.001018
5.35738 6.17482 9.68798 -0.003526 0.008685 -0.006261
8.92709 3.28285 11.85913 0.005312 -0.008651 0.007994
10.26616 7.66927 0.77590 0.004535 0.007800 0.009700
12.01184 9.40627 0.84588 0.010305 0.004996 0.002087
10.12116 11.46084 11.04206 0.004649 0.001501 -0.013130
8.38040 9.71490 10.93857 0.004125 0.001518 -0.005063
1.21729 11.84443 0.10541 0.011482 0.003483 0.003068
1.78111 12.53220 2.42675 -0.003294 -0.001240 0.004192
11.04644 13.03928 3.24803 -0.000515 -0.000631 0.003551
10.48653 12.25134 0.97452 0.007766 0.004615 -0.001702
1.47799 1.83558 7.60917 -0.009037 -0.012752 0.004646
10.88855 12.19123 7.70653 0.004531 0.002482 -0.006519
9.80220 1.08876 11.93731 -0.004518 -0.005971 -0.004315
9.15653 1.86751 0.70840 -0.008783 0.002502 -0.000560
13.28171 2.64971 1.64611 -0.007205 0.000712 0.001715
0.48187 1.85608 12.88923 -0.000813 -0.003769 0.002494
8.95932 4.04557 1.18326 -0.010207 0.003831 0.005575
7.04689 5.22519 2.22878 -0.009265 0.007369 0.001795
8.48778 4.11819 6.12702 0.001192 -0.000464 -0.003021
10.38510 2.88070 5.07073 0.003388 0.001835 -0.000584
7.24591 9.08958 7.22247 -0.011384 -0.007757 -0.002308
3.12783 6.14141 7.16518 0.003493 0.006988 -0.001518
1.09424 10.13656 9.28508 0.003092 0.002729 -0.002889
13.40168 12.09589 9.93294 -0.001421 0.003092 -0.006277
3.59459 0.32107 11.54194 -0.006077 -0.006065 -0.005664
4.72891 11.67525 11.03459 -0.002453 -0.002813 -0.006747
13.22246 3.33312 11.21665 0.006884 -0.003020 -0.000608
11.50105 3.39541 9.42607 0.006953 -0.000422 0.000907
1.16745 5.00745 6.92054 -0.007391 -0.001491 -0.003346
2.90351 4.39803 8.57431 0.003857 0.005060 -0.010497
11.80528 7.26284 3.71806 -0.005636 0.000051 0.006782
9.71834 8.39680 8.21674 -0.000616 0.005700 -0.005400
7.77098 10.62653 2.44481 0.000968 -0.005461 0.003497
6.34248 12.51891 1.72773 0.004180 -0.000715 0.000523
7.85457 1.40969 5.00674 0.002774 -0.005579 -0.001813
9.26086 12.98085 5.73278 -0.003339 -0.006611 -0.000399
4.00217 2.69254 3.03930 0.007547 -0.001036 0.009100
2.83181 3.43986 0.96261 -0.004338 0.011269 0.012318
5.87523 1.52794 12.05037 0.003141 -0.003696 -0.004263
7.06443 0.84865 0.62206 0.013301 -0.012262 -0.002830
11.25726 6.59926 10.34155 0.003455 -0.007397 0.008044
3.75454 2.86420 12.19995 -0.001993 -0.003049 0.013360
-----------------------------------------------------------------------------------
total drift: -0.020897 -0.048857 0.029275
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4903853108 eV
energy without entropy= -1428.5400940398 energy(sigma->0) = -1428.50695489
d Force = 0.1145601E-03[-0.191E-04, 0.248E-03] d Energy = 0.1060354E-03 0.852E-05
d Force = 0.1168675E-01[ 0.113E-01, 0.121E-01] d Ewald = 0.1168632E-01 0.428E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.2400670E-03 (-0.5467646E-02)
number of electron 692.0000032 magnetization
augmentation part 29.5081286 magnetization
free energy = -0.142849063120E+04 energy without entropy= -0.142854028071E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.8902352E-04 (-0.1178030E-03)
number of electron 692.0000032 magnetization
augmentation part 29.5082879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9758
0.9758
free energy = -0.142849072022E+04 energy without entropy= -0.142854039255E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 908
total energy-change (2. order) : 0.6114380E-05 (-0.3984687E-05)
number of electron 692.0000032 magnetization
augmentation part 29.5082879 magnetization
free energy = -0.142849071410E+04 energy without entropy= -0.142854038090E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1287 2 -55.2142 3 -55.2333 4 -57.1483 5 -55.0765
6 -55.2795 7 -55.2948 8 -55.1804 9 -57.2139 10 -57.2399
11 -55.3229 12 -54.4066 13 -54.2907 14 -55.8377 15 -54.3428
16 -54.4622 17 -55.6539 18 -54.2363 19 -54.3366 20 -55.3770
21 -54.3875 22 -54.2276 23 -57.4053 24 -55.5153 25 -55.5122
26 -57.4503 27 -55.4156 28 -55.5216 29 -55.4872 30 -55.3361
31 -57.3871 32 -57.4322 33 -55.3035 34 -54.1052 35 -54.0624
36 -55.4201 37 -53.8667 38 -54.1293 39 -55.5670 40 -54.1337
41 -54.3025 42 -55.2516 43 -54.2629 44 -54.1224 45 -57.2940
46 -55.3208 47 -55.4018 48 -57.2868 49 -55.2696 50 -55.4728
51 -55.2426 52 -55.1885 53 -56.9331 54 -57.4840 55 -55.3652
56 -54.1978 57 -54.2842 58 -55.6947 59 -54.1727 60 -54.2668
61 -55.9724 62 -54.3766 63 -54.5532 64 -55.4009 65 -54.6588
66 -54.5010 67 -57.2083 68 -55.3817 69 -55.3815 70 -57.2699
71 -55.2199 72 -55.3259 73 -55.3718 74 -55.3021 75 -57.3101
76 -57.1621 77 -55.3031 78 -54.1609 79 -54.2131 80 -55.7431
81 -54.1280 82 -54.1804 83 -56.4353 84 -55.0195 85 -55.0178
86 -56.0351 87 -55.1696 88 -54.6081 89 -57.8578 90 -55.5853
91 -55.5919 92 -57.7053 93 -55.3988 94 -55.4268 95 -55.4076
96 -55.3862 97 -57.3333 98 -57.2819 99 -55.4431 100 -54.5339
101 -54.4215 102 -55.8524 103 -54.3040 104 -54.5124 105 -55.4525
106 -53.7794 107 -53.8387 108 -53.6436 109 -53.9699 110 -54.0347
111 -70.2503 112 -70.5931 113 -70.8912 114 -70.8554 115 -70.6778
116 -70.5515 117 -70.5831 118 -70.6795 119 -71.1732 120 -70.7806
121 -77.2359 122 -75.8240 123 -75.7935 124 -75.9161 125 -75.9795
126 -76.8549 127 -76.0812 128 -76.1757 129 -76.1334 130 -76.1393
131 -77.2885 132 -76.0744 133 -75.9216 134 -75.5175 135 -75.7409
136 -77.1715 137 -75.8358 138 -76.0038 139 -75.9936 140 -75.8667
141 -77.1149 142 -76.6777 143 -76.4269 144 -76.0465 145 -75.9708
146 -37.9380 147 -38.0865 148 -37.5952 149 -37.6062 150 -37.7257
151 -37.7388 152 -37.4657 153 -37.4918 154 -37.7316 155 -37.6297
156 -38.3929 157 -38.2019 158 -37.2706 159 -37.4038 160 -36.9461
161 -37.2686 162 -37.3274 163 -37.4124 164 -37.5690 165 -37.4310
166 -38.2691 167 -38.0999 168 -37.2348 169 -37.7067 170 -37.3999
171 -37.4242 172 -37.6084 173 -37.7086 174 -38.0178 175 -37.8522
176 -38.1516 177 -38.2492 178 -37.2505 179 -37.6571 180 -37.3555
181 -37.1856 182 -37.8559 183 -38.0936 184 -38.1682 185 -37.7318
186 -38.3089 187 -38.3450 188 -37.6861 189 -37.7310 190 -37.5841
191 -37.7979 192 -36.8692 193 -37.0266 194 -37.3287 195 -37.5654
196 -39.8286 197 -36.8057
E-fermi : -0.3800 XC(G=0): -7.3710 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9675 2.00000
2 -22.6455 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 -3806.03512 73.38429 -3004.99726 -190.48843 2259.16680 1106.82117
Hartree 5999.64591 9643.73211 6499.40842 -307.58928 1150.84116 198.83316
E(xc) -2772.54131 -2774.43554 -2772.23380 0.93878 5.80402 4.87481
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Kinetic 11609.86642 11703.99436 11663.80664 -15.16304 -80.31002 -74.58514
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1690280 -16.1485058 -18.5112750 3.2968414 -0.8467744 4.5187701
in kB -13.2197725 -10.5845245 -12.1331996 2.1609119 -0.5550176 2.9618241
external PRESSURE = -11.9791656 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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0.291E+02 -.352E+02 -.113E+02 -.325E+02 0.395E+02 0.136E+02 0.335E+01 -.423E+01 -.226E+01 0.227E-03 0.381E-04 -.103E-03
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0.399E+02 -.231E+02 0.267E+01 -.441E+02 0.265E+02 -.522E+01 0.415E+01 -.335E+01 0.255E+01 0.120E-03 -.333E-03 0.425E-03
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0.406E+02 -.272E+02 0.347E+02 -.450E+02 0.278E+02 -.386E+02 0.440E+01 -.580E+00 0.392E+01 -.531E-03 0.292E-03 0.540E-03
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0.480E+02 0.325E+02 -.633E+01 -.527E+02 -.361E+02 0.655E+01 0.468E+01 0.361E+01 -.228E+00 -.960E-04 0.258E-03 0.180E-03
0.655E+02 0.177E+02 0.126E+02 -.697E+02 -.198E+02 -.164E+02 0.417E+01 0.216E+01 0.376E+01 0.789E-04 0.256E-03 -.199E-04
0.652E+02 0.123E+02 -.859E+01 -.708E+02 -.126E+02 0.101E+02 0.557E+01 0.232E+00 -.155E+01 0.192E-03 0.110E-03 0.584E-03
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0.113E+02 -.702E+01 0.422E+02 -.106E+02 0.732E+01 -.481E+02 -.757E+00 -.300E+00 0.588E+01 0.589E-03 -.783E-06 -.507E-04
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0.478E+02 0.295E+02 0.114E+02 -.537E+02 -.295E+02 -.122E+02 0.589E+01 0.422E-01 0.831E+00 -.141E-03 0.589E-03 0.689E-03
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0.378E+02 0.214E+02 0.615E+02 -.413E+02 -.220E+02 -.662E+02 0.352E+01 0.632E+00 0.464E+01 -.438E-03 0.307E-03 0.328E-03
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0.561E+02 0.228E+01 0.316E+02 -.617E+02 -.412E+01 -.359E+02 0.557E+01 0.183E+01 0.432E+01 0.351E-03 -.133E-03 -.194E-03
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-----------------------------------------------------------------------------------------------
0.812E+01 0.435E+01 0.601E+02 0.266E-12 -.146E-12 0.451E-12 -.815E+01 -.437E+01 -.601E+02 0.118E-01 -.322E-01 0.420E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58140 5.95517 11.86663 -0.004965 0.003718 -0.001216
0.27794 6.68513 12.46466 -0.001072 0.003109 0.002521
0.36476 7.96099 11.88922 0.000660 0.001511 -0.001257
12.75483 8.04514 10.86007 -0.010159 0.002864 -0.009869
1.28832 8.90375 12.32601 0.006121 -0.002228 0.005258
2.10218 8.48512 13.37180 0.001677 -0.008125 0.004574
2.02846 7.20033 0.45828 0.003021 -0.009649 0.004523
1.11985 6.24869 0.01116 0.003758 0.000594 0.004195
2.87936 7.16677 1.67500 -0.003276 -0.020164 -0.000096
2.99569 9.31341 0.74547 -0.006137 -0.011054 -0.003272
3.63688 9.05751 3.11141 -0.000233 0.000282 0.000276
4.56954 10.08244 3.25390 0.002398 -0.000130 -0.005924
4.65270 10.79525 4.45098 -0.000243 -0.004268 -0.005046
3.79612 10.45867 5.49671 -0.008944 0.000054 0.017707
2.86841 9.41815 5.36292 -0.007805 -0.002784 0.004715
2.78792 8.71726 4.17397 -0.002982 0.000495 -0.003345
4.43236 12.25800 7.01634 0.014200 0.017097 0.007042
5.82072 12.35986 7.04865 -0.005023 -0.004196 -0.001565
6.43651 0.01833 7.62120 -0.007050 -0.006886 -0.002049
5.62456 1.02497 8.14447 -0.011573 -0.004841 -0.003554
4.23218 0.93071 8.06897 -0.006862 -0.006516 -0.002697
3.62348 13.27992 7.50008 0.008078 0.002148 0.000676
7.17576 2.04686 9.84081 -0.001826 0.007441 0.004910
7.28966 3.41489 10.41418 0.002240 -0.001456 0.000007
6.32834 4.22770 9.80489 0.011091 0.001708 0.001975
5.64594 3.43287 8.76326 0.013519 -0.010287 0.006373
6.11944 5.55648 10.15922 0.006491 -0.000234 0.002884
6.99142 6.03752 11.12705 -0.003081 0.005901 0.004105
7.97252 5.23244 11.71189 -0.007929 0.004146 0.001803
8.14734 3.88974 11.39959 -0.006462 0.003749 -0.000393
8.82383 6.08530 12.56643 -0.011425 0.009907 -0.002851
7.18072 7.42946 11.61281 -0.003700 -0.000724 0.001641
9.23917 8.54162 12.55691 0.004634 0.005297 -0.001586
10.24454 8.48068 0.05670 0.010269 0.009197 0.000618
11.23610 9.45130 0.08361 0.001061 0.010393 -0.007616
11.20323 10.50517 12.64479 0.000575 -0.000249 -0.001865
10.16597 10.61050 11.71888 0.009655 -0.000193 0.001030
9.18463 9.62679 11.66794 0.009696 0.004309 -0.002585
12.55324 11.94602 0.42425 0.008663 0.002088 0.000425
0.42147 12.10663 0.80192 0.007788 0.001555 0.001174
0.73934 12.50148 2.10685 0.001074 0.003242 0.002419
13.17804 12.76826 2.99710 0.002982 0.003196 0.000982
11.84420 12.74607 2.56605 0.008419 0.003561 -0.001857
11.52611 12.32060 1.29275 0.009505 0.003841 0.002023
12.52571 12.28627 5.29072 -0.009616 -0.007651 -0.005021
12.57656 13.00108 6.57068 0.000840 -0.002307 -0.004834
0.19354 0.48409 6.50577 -0.000358 -0.001717 0.002784
0.67637 0.53648 5.08138 0.014013 0.010081 -0.003293
0.61364 1.17296 7.64040 0.000355 0.002162 0.009366
13.31527 0.93218 8.78955 0.001405 0.009457 0.005354
12.15106 0.16920 8.76464 -0.004524 -0.000435 0.008414
11.75189 12.85857 7.67492 -0.001985 -0.000475 0.004053
11.45472 0.27597 10.05931 0.016337 0.008461 -0.003508
0.04477 1.49148 10.20400 0.006046 -0.004052 -0.006256
11.91973 1.44269 12.21860 0.001418 -0.003623 -0.008587
10.56922 1.45917 12.61473 0.009929 -0.001393 -0.000206
10.20438 1.90560 0.41315 0.003192 0.001334 0.001024
11.17579 2.36948 1.30204 -0.012924 0.000109 -0.001842
12.52178 2.33333 0.92934 -0.011903 -0.001529 -0.004264
12.89426 1.86199 13.14404 -0.004411 -0.005300 -0.004262
9.77745 3.36308 3.06204 0.003321 0.001344 0.002013
8.82898 4.00861 2.26161 -0.006340 0.005695 0.000567
7.76302 4.69154 2.85479 -0.009892 0.004845 0.004704
7.63242 4.73461 4.24183 -0.007266 0.003228 -0.004857
8.57717 4.07219 5.03915 -0.006980 0.004704 -0.003150
9.63708 3.38638 4.45810 0.000686 0.002646 0.003434
5.39386 5.36092 5.40772 -0.004696 -0.008274 -0.004085
5.11687 6.50341 6.35471 -0.001202 0.002601 0.003577
6.22602 7.35749 6.34581 0.007459 -0.002097 -0.002228
7.16983 6.86718 5.31743 0.002851 0.005096 -0.000822
6.37137 8.43864 7.21291 0.002536 0.002183 -0.000173
5.30107 8.64837 8.07131 -0.008622 0.003903 0.001419
4.14674 7.86406 8.02988 -0.010362 0.001706 0.001009
4.02305 6.75908 7.18319 -0.007736 -0.001827 0.000187
3.14324 8.49063 8.93905 -0.012894 -0.009850 -0.005617
5.10100 9.74877 9.04649 -0.002392 0.008317 -0.001507
3.03434 10.78322 10.01222 0.009397 0.000646 -0.002169
1.67018 10.93795 9.74082 0.000520 -0.001073 -0.004874
1.00057 12.10749 10.09292 -0.007680 -0.002094 -0.007149
1.70153 13.18884 10.63494 -0.009348 -0.000706 -0.010231
3.03133 12.99109 11.02375 -0.005418 -0.002739 -0.005781
3.68954 11.79376 10.73894 0.003779 -0.008944 -0.005640
1.48487 3.64588 10.05436 0.005773 -0.000161 -0.010418
0.08547 3.06719 10.20722 0.011604 0.005870 -0.008278
12.55793 3.56084 9.21960 0.014645 -0.003845 0.003709
12.95444 4.27717 8.14147 -0.003771 0.009898 -0.003701
0.89357 4.53222 7.86269 0.001370 0.002434 -0.009134
1.85035 4.18795 8.75467 -0.005369 -0.009136 -0.002951
11.06415 5.84454 7.93086 0.004668 0.004126 -0.010966
10.85498 6.97134 7.01511 0.003630 0.005882 -0.006034
11.49977 6.68675 5.80237 -0.002421 0.008609 -0.001810
12.28931 5.44269 5.99032 0.002070 -0.002730 -0.000494
11.37152 7.51253 4.68721 -0.000996 0.001161 -0.004394
10.61099 8.65856 4.90079 0.000716 -0.009999 0.011084
10.08872 8.99025 6.15294 0.002653 -0.007449 0.009162
10.16927 8.15345 7.25447 -0.003502 -0.003475 0.009835
9.31021 10.23800 6.02882 -0.004778 0.005049 0.005763
10.07547 9.64250 3.92210 -0.006015 0.003314 0.008373
8.58710 11.67279 4.14706 -0.000333 -0.002456 0.001660
7.79251 11.56331 3.00102 0.001240 -0.007739 0.000456
6.99707 12.63433 2.59062 0.004842 -0.011890 -0.001761
7.03083 0.34977 3.33855 -0.008553 0.014150 -0.001836
7.86983 0.47370 4.45149 0.005719 0.000904 0.007175
8.63097 12.88425 4.85067 0.009893 -0.011918 0.009632
5.57889 1.71239 1.94574 0.006439 -0.002325 -0.008300
4.39167 2.44329 2.05147 0.005463 -0.003170 -0.003158
3.75059 2.85650 0.88586 -0.000143 -0.000537 0.007915
4.27370 2.53760 13.09970 -0.001483 -0.002597 0.011972
5.45715 1.80439 13.01831 -0.002174 -0.005306 0.009402
6.12861 1.39892 0.70039 0.000482 -0.003507 0.007056
12.04061 6.85005 10.95345 -0.003219 0.012022 -0.004260
3.37798 8.48451 1.83612 0.001654 -0.003697 -0.006233
6.18368 2.13486 8.82980 0.001325 0.005836 0.002847
8.38129 7.42150 12.36733 -0.007343 -0.001517 0.001984
13.35749 12.98257 4.39554 0.001506 0.002816 -0.002539
12.28037 1.01872 10.90434 -0.019519 -0.004151 0.001197
6.70627 5.61234 4.90102 0.007972 0.000519 -0.003986
3.74158 9.65897 9.47708 0.002399 0.007725 -0.001216
12.03565 5.01190 7.33818 0.006182 -0.004916 -0.001176
9.28365 10.55310 4.66618 -0.006798 0.007536 -0.001966
3.75284 11.08410 6.71756 0.001076 -0.003380 0.003528
12.15573 4.83323 12.10980 0.000215 -0.014444 0.006638
12.51186 8.95272 10.07682 -0.003609 -0.010302 0.001887
3.07974 6.23420 2.43832 -0.002087 0.007640 0.003264
3.30036 10.48776 0.61004 0.000718 0.006206 -0.003724
12.23054 11.45145 12.63830 0.001772 -0.001219 0.000085
7.75855 1.03228 10.18280 -0.009087 0.002645 -0.002436
4.78877 3.80815 7.97481 0.006585 -0.000006 -0.000393
9.74559 5.72465 13.28062 -0.003334 0.003411 0.003958
6.46757 8.39883 11.40014 0.007454 -0.001729 -0.000470
10.92511 2.74649 2.61414 -0.006776 0.007151 0.005514
11.91844 11.25170 5.04944 -0.004608 -0.009633 -0.000786
1.50531 1.27281 4.57875 0.008074 0.003979 0.003959
10.31004 13.28662 10.30777 -0.008234 0.001571 0.000005
2.25005 3.71594 11.02263 0.005730 -0.002771 -0.001369
1.23258 1.00773 10.83931 0.004699 0.003476 0.007083
4.69398 4.41357 5.11690 -0.011452 -0.005495 0.000595
8.16244 7.42756 4.87373 0.001798 0.008200 -0.001386
2.00489 8.08935 9.15144 -0.013323 -0.003558 -0.001616
5.91308 10.58741 9.39054 0.001905 0.000742 -0.003963
6.20027 1.42112 3.14797 0.005462 -0.006512 -0.005421
10.50884 5.63492 9.00805 -0.005953 0.001407 0.002452
13.03830 4.87871 5.21226 0.000770 0.000994 0.000137
8.75499 10.85513 6.93483 -0.001129 0.000368 -0.004636
10.21712 9.66179 2.71447 -0.001505 0.002859 0.001609
1.33050 9.91306 11.92230 -0.007214 -0.008731 -0.005995
1.02355 5.26142 0.46370 0.006643 0.001707 0.006247
5.20550 10.35246 2.41367 0.001013 0.000383 0.003333
5.36115 11.61639 4.54660 -0.010280 -0.009802 0.005904
2.19044 9.20152 6.18923 0.001971 0.001856 -0.007126
2.04703 7.92605 4.05723 0.010735 0.011993 -0.002760
6.46310 11.55359 6.70306 0.010531 -0.012352 -0.002008
7.51990 0.07620 7.71167 0.000073 -0.004241 -0.000780
3.60956 1.71309 8.49550 -0.008734 0.007410 0.004213
2.54583 13.13695 7.49223 0.005188 0.001941 0.001695
5.35739 6.17476 9.68761 0.001731 0.005118 -0.002316
8.92720 3.28293 11.85955 -0.000701 -0.004212 0.004635
10.26609 7.66975 0.77595 0.004765 0.002893 0.014307
12.01231 9.40680 0.84575 0.006997 0.002968 0.000672
10.12169 11.46092 11.04171 0.003246 -0.001759 -0.011899
8.38062 9.71462 10.93852 0.000693 0.002301 -0.008470
1.21771 11.84458 0.10568 0.013154 0.002433 -0.000736
1.78131 12.53221 2.42725 -0.003571 -0.001451 0.002211
11.04660 13.03923 3.24802 -0.000382 -0.000722 0.002990
10.48695 12.25145 0.97428 0.004784 0.004914 -0.002097
1.47793 1.83522 7.60936 -0.005618 -0.009389 0.005451
10.88851 12.19117 7.70629 0.005343 0.003546 -0.006020
9.80206 1.08856 11.93725 0.000319 -0.003554 0.000134
9.15623 1.86747 0.70809 -0.003932 0.003463 -0.001038
13.28141 2.64969 1.64618 -0.006454 0.000745 0.000298
0.48166 1.85601 12.88961 0.004027 -0.004379 0.000760
8.95886 4.04575 1.18329 -0.007542 0.002687 0.000816
7.04667 5.22537 2.22868 -0.007165 0.005719 0.003021
8.48777 4.11817 6.12711 0.000947 -0.000091 -0.004695
10.38497 2.88097 5.07078 0.006961 -0.000427 0.000902
7.24558 9.08959 7.22256 -0.006139 -0.003456 -0.002179
3.12785 6.14145 7.16495 -0.002864 0.003449 -0.001055
1.09415 10.13654 9.28490 0.004782 0.005601 -0.001806
13.40177 12.09556 9.93249 -0.004554 0.003491 -0.006765
3.59457 0.32086 11.54180 -0.008685 -0.006308 -0.006706
4.72874 11.67553 11.03452 -0.005469 -0.002188 -0.007731
13.22281 3.33298 11.21649 0.007626 -0.002871 -0.001124
11.50145 3.39521 9.42634 -0.000052 -0.000167 0.000961
1.16727 5.00742 6.92018 -0.009007 -0.001530 -0.002035
2.90361 4.39817 8.57363 0.000762 0.003964 -0.007697
11.80489 7.26311 3.71792 -0.003478 -0.001131 0.003694
9.71833 8.39669 8.21698 -0.001898 0.006259 -0.002769
7.77073 10.62638 2.44471 0.001643 -0.000188 0.006712
6.34281 12.51856 1.72775 0.003017 0.001002 0.000012
7.85489 1.40939 5.00685 0.002134 -0.003435 -0.001391
9.26078 12.98088 5.73306 -0.004027 -0.008274 -0.002406
4.00262 2.69246 3.03985 0.009050 -0.002234 0.002920
2.83210 3.44016 0.96321 -0.002084 0.009118 0.010426
5.87514 1.52793 12.05031 0.002858 -0.004059 -0.003218
7.06471 0.84833 0.62187 0.008195 -0.009485 -0.002513
11.25708 6.59875 10.34163 0.008073 -0.003423 0.010679
3.75442 2.86397 12.20030 -0.002767 -0.001891 0.010451
-----------------------------------------------------------------------------------
total drift: -0.021294 -0.052391 0.030930
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4907141048 eV
energy without entropy= -1428.5403808983 energy(sigma->0) = -1428.50726970
d Force = 0.3283556E-03[ 0.181E-03, 0.476E-03] d Energy = 0.3287939E-03-0.438E-06
d Force =-0.4339847E+00[-0.434E+00,-0.434E+00] d Ewald =-0.4339845E+00-0.221E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000329 1 .order -0.000328 -0.000476 -0.000181
(g-gl).g = 0.164E-02 g.g = 0.165E-02 gl.gl = 0.189E-02
g(Force) = 0.165E-02 g(Stress)= 0.000E+00 ortho =-0.730E-04
gamma = 0.86836
trial = 0.29914
opt step = 0.48248 (harmonic = 0.48248) maximal distance =0.00097668
next E = -1428.490769 (d E = -0.00038)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.1746797E-04 (-0.2033147E-02)
number of electron 692.0000032 magnetization
augmentation part 29.5085362 magnetization
free energy = -0.142849073769E+04 energy without entropy= -0.142854040872E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.3051630E-04 (-0.4206392E-04)
number of electron 692.0000032 magnetization
augmentation part 29.5085754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0332
1.0332
free energy = -0.142849076820E+04 energy without entropy= -0.142854043027E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) : 0.2132700E-05 (-0.1419918E-05)
number of electron 692.0000032 magnetization
augmentation part 29.5085754 magnetization
free energy = -0.142849076607E+04 energy without entropy= -0.142854044211E+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 -57.1294 2 -55.2147 3 -55.2337 4 -57.1481 5 -55.0768
6 -55.2799 7 -55.2953 8 -55.1808 9 -57.2138 10 -57.2406
11 -55.3230 12 -54.4066 13 -54.2908 14 -55.8378 15 -54.3429
16 -54.4622 17 -55.6539 18 -54.2365 19 -54.3365 20 -55.3769
21 -54.3877 22 -54.2279 23 -57.4053 24 -55.5151 25 -55.5119
26 -57.4505 27 -55.4154 28 -55.5213 29 -55.4869 30 -55.3359
31 -57.3873 32 -57.4320 33 -55.3030 34 -54.1050 35 -54.0624
36 -55.4198 37 -53.8667 38 -54.1291 39 -55.5669 40 -54.1338
41 -54.3028 42 -55.2518 43 -54.2632 44 -54.1225 45 -57.2938
46 -55.3207 47 -55.4016 48 -57.2867 49 -55.2691 50 -55.4722
51 -55.2421 52 -55.1884 53 -56.9330 54 -57.4838 55 -55.3650
56 -54.1978 57 -54.2842 58 -55.6946 59 -54.1726 60 -54.2666
61 -55.9727 62 -54.3768 63 -54.5535 64 -55.4012 65 -54.6591
66 -54.5013 67 -57.2084 68 -55.3809 69 -55.3808 70 -57.2694
71 -55.2193 72 -55.3252 73 -55.3711 74 -55.3014 75 -57.3095
76 -57.1614 77 -55.3025 78 -54.1602 79 -54.2123 80 -55.7427
81 -54.1274 82 -54.1800 83 -56.4356 84 -55.0199 85 -55.0175
86 -56.0349 87 -55.1695 88 -54.6082 89 -57.8575 90 -55.5851
91 -55.5916 92 -57.7051 93 -55.3985 94 -55.4265 95 -55.4075
96 -55.3860 97 -57.3328 98 -57.2819 99 -55.4433 100 -54.5340
101 -54.4215 102 -55.8525 103 -54.3041 104 -54.5125 105 -55.4529
106 -53.7797 107 -53.8389 108 -53.6439 109 -53.9701 110 -54.0350
111 -70.2503 112 -70.5931 113 -70.8905 114 -70.8544 115 -70.6784
116 -70.5512 117 -70.5824 118 -70.6794 119 -71.1722 120 -70.7806
121 -77.2362 122 -75.8254 123 -75.7922 124 -75.9157 125 -75.9808
126 -76.8539 127 -76.0819 128 -76.1769 129 -76.1347 130 -76.1398
131 -77.2883 132 -76.0734 133 -75.9206 134 -75.5183 135 -75.7414
136 -77.1717 137 -75.8372 138 -76.0036 139 -75.9932 140 -75.8659
141 -77.1155 142 -76.6783 143 -76.4270 144 -76.0456 145 -75.9712
146 -37.9386 147 -38.0863 148 -37.5959 149 -37.6069 150 -37.7258
151 -37.7390 152 -37.4650 153 -37.4935 154 -37.7312 155 -37.6294
156 -38.3910 157 -38.2001 158 -37.2719 159 -37.4029 160 -36.9453
161 -37.2693 162 -37.3281 163 -37.4121 164 -37.5691 165 -37.4318
166 -38.2697 167 -38.0996 168 -37.2334 169 -37.7057 170 -37.3996
171 -37.4248 172 -37.6099 173 -37.7082 174 -38.0176 175 -37.8535
176 -38.1526 177 -38.2505 178 -37.2489 179 -37.6569 180 -37.3551
181 -37.1845 182 -37.8564 183 -38.0950 184 -38.1681 185 -37.7313
186 -38.3096 187 -38.3455 188 -37.6853 189 -37.7316 190 -37.5849
191 -37.7976 192 -36.8683 193 -37.0262 194 -37.3285 195 -37.5644
196 -39.8277 197 -36.8065
E-fermi : -0.3800 XC(G=0): -7.3710 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9683 2.00000
2 -22.6459 2.00000
3 -22.6365 2.00000
4 -22.6119 2.00000
5 -22.5963 2.00000
6 -22.5632 2.00000
7 -22.5292 2.00000
8 -22.5135 2.00000
9 -22.4457 2.00000
10 -22.4239 2.00000
11 -22.3819 2.00000
12 -22.3740 2.00000
13 -22.3294 2.00000
14 -22.2823 2.00000
15 -22.2042 2.00000
16 -22.0868 2.00000
17 -22.0730 2.00000
18 -21.9580 2.00000
19 -21.9085 2.00000
20 -21.8679 2.00000
21 -21.8605 2.00000
22 -21.8469 2.00000
23 -21.7809 2.00000
24 -21.7181 2.00000
25 -21.4768 2.00000
26 -20.2484 2.00000
27 -19.9418 2.00000
28 -19.8790 2.00000
29 -19.8463 2.00000
30 -19.7550 2.00000
31 -19.7167 2.00000
32 -19.7099 2.00000
33 -19.6698 2.00000
34 -19.6241 2.00000
35 -19.3611 2.00000
36 -18.1353 2.00000
37 -18.0881 2.00000
38 -17.9546 2.00000
39 -17.9081 2.00000
40 -17.7287 2.00000
41 -17.2581 2.00000
42 -17.1111 2.00000
43 -17.0948 2.00000
44 -16.9545 2.00000
45 -16.8841 2.00000
46 -16.8255 2.00000
47 -16.7434 2.00000
48 -16.6692 2.00000
49 -16.5738 2.00000
50 -16.3816 2.00000
51 -15.9981 2.00000
52 -15.9341 2.00000
53 -15.8391 2.00000
54 -15.7328 2.00000
55 -15.5982 2.00000
56 -15.3398 2.00000
57 -15.2441 2.00000
58 -15.2405 2.00000
59 -15.0429 2.00000
60 -14.9854 2.00000
61 -14.9672 2.00000
62 -14.7596 2.00000
63 -14.7289 2.00000
64 -14.7007 2.00000
65 -14.4010 2.00000
66 -14.3140 2.00000
67 -14.2696 2.00000
68 -14.1979 2.00000
69 -14.1746 2.00000
70 -14.1548 2.00000
71 -14.0637 2.00000
72 -14.0135 2.00000
73 -13.9723 2.00000
74 -13.9468 2.00000
75 -13.9081 2.00000
76 -13.8516 2.00000
77 -13.6900 2.00000
78 -13.6223 2.00000
79 -13.4689 2.00000
80 -13.3669 2.00000
81 -13.0213 2.00000
82 -12.8976 2.00000
83 -12.8566 2.00000
84 -12.7772 2.00000
85 -12.6403 2.00000
86 -12.5421 2.00000
87 -12.5210 2.00000
88 -12.4857 2.00000
89 -12.4245 2.00000
90 -12.2633 2.00000
91 -12.1497 2.00000
92 -11.9758 2.00000
93 -11.9583 2.00000
94 -11.7204 2.00000
95 -11.6728 2.00000
96 -11.5980 2.00000
97 -11.4378 2.00000
98 -11.4249 2.00000
99 -11.3013 2.00000
100 -11.1965 2.00000
101 -11.1477 2.00000
102 -11.0490 2.00000
103 -11.0182 2.00000
104 -10.9678 2.00000
105 -10.9508 2.00000
106 -10.8764 2.00000
107 -10.8125 2.00000
108 -10.6670 2.00000
109 -10.6317 2.00000
110 -10.5476 2.00000
111 -10.5221 2.00000
112 -10.5123 2.00000
113 -10.3979 2.00000
114 -10.3569 2.00000
115 -10.3117 2.00000
116 -10.2445 2.00000
117 -10.2432 2.00000
118 -10.1825 2.00000
119 -10.1636 2.00000
120 -10.0808 2.00000
121 -10.0324 2.00000
122 -9.9833 2.00000
123 -9.8984 2.00000
124 -9.7790 2.00000
125 -9.6898 2.00000
126 -9.5488 2.00000
127 -9.4488 2.00000
128 -9.3978 2.00000
129 -9.3044 2.00000
130 -9.1968 2.00000
131 -9.1516 2.00000
132 -9.0939 2.00000
133 -9.0698 2.00000
134 -9.0199 2.00000
135 -8.9299 2.00000
136 -8.8388 2.00000
137 -8.7952 2.00000
138 -8.7785 2.00000
139 -8.7677 2.00000
140 -8.6851 2.00000
141 -8.6732 2.00000
142 -8.4448 2.00000
143 -8.3809 2.00000
144 -8.3252 2.00000
145 -8.2630 2.00000
146 -8.1188 2.00000
147 -8.0827 2.00000
148 -8.0626 2.00000
149 -7.9928 2.00000
150 -7.8790 2.00000
151 -7.8407 2.00000
152 -7.8240 2.00000
153 -7.7742 2.00000
154 -7.7604 2.00000
155 -7.6877 2.00000
156 -7.6486 2.00000
157 -7.6060 2.00000
158 -7.5532 2.00000
159 -7.5060 2.00000
160 -7.4004 2.00000
161 -7.3684 2.00000
162 -7.3228 2.00000
163 -7.2763 2.00000
164 -7.1942 2.00000
165 -7.1721 2.00000
166 -7.1364 2.00000
167 -7.1209 2.00000
168 -7.0998 2.00000
169 -7.0945 2.00000
170 -7.0743 2.00000
171 -7.0321 2.00000
172 -7.0100 2.00000
173 -7.0010 2.00000
174 -6.9830 2.00000
175 -6.9411 2.00000
176 -6.9125 2.00000
177 -6.8901 2.00000
178 -6.8672 2.00000
179 -6.8336 2.00000
180 -6.7994 2.00000
181 -6.7885 2.00000
182 -6.7720 2.00000
183 -6.7263 2.00000
184 -6.7165 2.00000
185 -6.6659 2.00000
186 -6.6614 2.00000
187 -6.6364 2.00000
188 -6.6141 2.00000
189 -6.5654 2.00000
190 -6.5516 2.00000
191 -6.4978 2.00000
192 -6.4545 2.00000
193 -6.4352 2.00000
194 -6.4162 2.00000
195 -6.3753 2.00000
196 -6.3557 2.00000
197 -6.3523 2.00000
198 -6.3318 2.00000
199 -6.3115 2.00000
200 -6.2703 2.00000
201 -6.2459 2.00000
202 -6.2047 2.00000
203 -6.1744 2.00000
204 -6.1593 2.00000
205 -6.1257 2.00000
206 -6.1007 2.00000
207 -6.0820 2.00000
208 -6.0738 2.00000
209 -6.0267 2.00000
210 -6.0040 2.00000
211 -5.9834 2.00000
212 -5.9706 2.00000
213 -5.9270 2.00000
214 -5.9201 2.00000
215 -5.8938 2.00000
216 -5.8817 2.00000
217 -5.8676 2.00000
218 -5.8439 2.00000
219 -5.8280 2.00000
220 -5.8022 2.00000
221 -5.7746 2.00000
222 -5.7453 2.00000
223 -5.7329 2.00000
224 -5.6904 2.00000
225 -5.6698 2.00000
226 -5.6580 2.00000
227 -5.6149 2.00000
228 -5.5942 2.00000
229 -5.5527 2.00000
230 -5.5293 2.00000
231 -5.5090 2.00000
232 -5.4977 2.00000
233 -5.4926 2.00000
234 -5.4396 2.00000
235 -5.4264 2.00000
236 -5.3753 2.00000
237 -5.3534 2.00000
238 -5.3323 2.00000
239 -5.3056 2.00000
240 -5.2835 2.00000
241 -5.2597 2.00000
242 -5.2316 2.00000
243 -5.2157 2.00000
244 -5.1855 2.00000
245 -5.1641 2.00000
246 -5.1552 2.00000
247 -5.0950 2.00000
248 -5.0754 2.00000
249 -5.0690 2.00000
250 -5.0500 2.00000
251 -5.0329 2.00000
252 -4.9863 2.00000
253 -4.9544 2.00000
254 -4.9406 2.00000
255 -4.9127 2.00000
256 -4.8949 2.00000
257 -4.8278 2.00000
258 -4.8159 2.00000
259 -4.7910 2.00000
260 -4.7588 2.00000
261 -4.7431 2.00000
262 -4.7117 2.00000
263 -4.6711 2.00000
264 -4.6176 2.00000
265 -4.6046 2.00000
266 -4.5388 2.00000
267 -4.4655 2.00000
268 -4.3745 2.00000
269 -4.3201 2.00000
270 -4.2960 2.00000
271 -4.2732 2.00000
272 -4.1236 2.00000
273 -4.1203 2.00000
274 -4.0909 2.00000
275 -4.0565 2.00000
276 -3.9675 2.00000
277 -3.9664 2.00000
278 -3.8457 2.00000
279 -3.7890 2.00000
280 -3.6899 2.00000
281 -3.5855 2.00000
282 -3.5416 2.00000
283 -3.4289 2.00000
284 -3.4225 2.00000
285 -3.4012 2.00000
286 -3.3831 2.00000
287 -3.2455 2.00000
288 -3.1124 2.00000
289 -3.0411 2.00000
290 -2.9644 2.00000
291 -2.9085 2.00000
292 -2.8830 2.00000
293 -2.8519 2.00000
294 -2.8469 2.00000
295 -2.8242 2.00000
296 -2.7895 2.00000
297 -2.7607 2.00000
298 -2.7308 2.00000
299 -2.7191 2.00000
300 -2.6584 2.00000
301 -2.6120 2.00000
302 -2.6028 2.00000
303 -2.5757 2.00000
304 -2.5382 2.00000
305 -2.4921 2.00000
306 -2.4711 2.00000
307 -2.4509 2.00000
308 -2.3685 2.00000
309 -2.3552 2.00000
310 -2.3484 2.00000
311 -2.3331 2.00000
312 -2.2969 2.00000
313 -2.2782 2.00000
314 -2.2678 2.00000
315 -2.2111 2.00000
316 -2.1950 2.00000
317 -2.1640 2.00000
318 -2.0537 2.00000
319 -1.9674 2.00000
320 -1.9188 2.00000
321 -1.8773 2.00000
322 -1.8373 2.00000
323 -1.8269 2.00000
324 -1.7936 2.00000
325 -1.7858 2.00000
326 -1.7688 2.00000
327 -1.7500 2.00000
328 -1.7206 2.00000
329 -1.6709 2.00000
330 -1.6239 2.00000
331 -1.6178 2.00000
332 -1.5431 2.00000
333 -1.5318 2.00000
334 -1.4859 2.00000
335 -1.4747 2.00000
336 -1.4473 2.00000
337 -1.4334 2.00000
338 -1.3910 2.00000
339 -1.3640 2.00000
340 -1.2947 2.00000
341 -1.1889 2.00000
342 -0.8721 2.00275
343 -0.6971 2.04745
344 -0.6292 2.07078
345 -0.5382 1.97559
346 -0.5154 1.90343
347 0.5155 -0.00000
348 0.6058 -0.00000
349 0.8134 -0.00000
350 0.8710 -0.00000
351 1.0473 -0.00000
352 1.1724 -0.00000
353 1.6286 -0.00000
354 1.6476 -0.00000
355 1.7946 -0.00000
356 1.8183 -0.00000
357 1.8713 -0.00000
358 1.9321 -0.00000
359 1.9527 -0.00000
360 2.1411 -0.00000
361 2.2014 -0.00000
362 2.7071 -0.00000
363 2.9404 -0.00000
364 3.0385 -0.00000
365 3.0513 -0.00000
366 3.1021 -0.00000
367 3.1911 -0.00000
368 3.2202 -0.00000
369 3.2471 -0.00000
370 3.3264 -0.00000
371 3.3403 -0.00000
372 3.3806 -0.00000
373 3.4076 -0.00000
374 3.5040 -0.00000
375 3.5695 -0.00000
376 3.5727 -0.00000
377 3.6161 -0.00000
378 3.6355 -0.00000
379 3.7174 -0.00000
380 3.8033 -0.00000
381 3.8372 -0.00000
382 4.0132 -0.00000
383 4.0980 -0.00000
384 4.2017 -0.00000
385 4.4270 -0.00000
386 4.5869 -0.00000
387 4.6254 -0.00000
388 4.6573 -0.00000
389 4.6756 -0.00000
390 4.6931 -0.00000
391 4.7517 -0.00000
392 4.7859 -0.00000
393 4.8252 -0.00000
394 4.8482 -0.00000
395 4.8960 -0.00000
396 4.9637 0.00000
397 4.9812 0.00000
398 5.0111 0.00000
399 5.0332 0.00000
400 5.0570 0.00000
401 5.0737 0.00000
402 5.1201 0.00000
403 5.1289 0.00000
404 5.1611 0.00000
405 5.2484 0.00000
406 5.2770 0.00000
407 5.4038 0.00000
408 5.4501 0.00000
409 5.4990 0.00000
410 5.5648 0.00000
411 5.6370 0.00000
412 5.6987 0.00000
413 5.7400 0.00000
414 5.8316 0.00000
415 5.9078 0.00000
416 5.9765 0.00000
417 6.0190 0.00000
418 6.1089 0.00000
419 6.1780 0.00000
420 6.2074 0.00000
421 6.2484 0.00000
422 6.3111 0.00000
423 6.3583 0.00000
424 6.3919 0.00000
425 6.3945 0.00000
426 6.4631 0.00000
427 6.5486 0.00000
428 6.5995 0.00000
429 6.6272 0.00000
430 6.7034 0.00000
431 6.7299 0.00000
432 6.7507 0.00000
433 6.7628 0.00000
434 6.8118 0.00000
435 6.8233 0.00000
436 6.8798 0.00000
437 6.9106 0.00000
438 6.9452 0.00000
439 6.9671 0.00000
440 7.0304 0.00000
441 7.0377 0.00000
442 7.0639 0.00000
443 7.1078 0.00000
444 7.1610 0.00000
445 7.1749 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
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-0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.396
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0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011
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total augmentation occupancy for first ion, spin component: 1
9.127 -4.359 -0.451 -0.030 -0.315 -0.105 -0.003 -0.070
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-0.451 0.285 1.886 -0.199 0.247 0.204 -0.039 0.035
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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 -3805.76970 73.24236 -3004.85453 -190.51764 2258.92074 1106.38102
Hartree 5999.82123 9643.66284 6499.52653 -307.73082 1150.65687 198.46955
E(xc) -2772.54657 -2774.44138 -2772.23876 0.93987 5.80409 4.87515
Local -10828.79160-18443.49391-12188.03485 524.44122 -3338.06086 -1225.64313
n-local -1260.09311 -1258.75565 -1257.86887 -8.23995 -0.14378 -5.24355
augment 137.07487 139.33229 140.83617 -0.37733 2.28985 0.26714
Kinetic 11609.89391 11704.03652 11663.81176 -15.27553 -80.34668 -74.62563
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1118927 -16.1178545 -18.5234635 3.2398122 -0.8797706 4.4805548
in kB -13.1823232 -10.5644342 -12.1411886 2.1235322 -0.5766449 2.9367759
external PRESSURE = -11.9626487 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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-----------------------------------------------------------------------------------------------
0.811E+01 0.431E+01 0.601E+02 -.616E-12 -.108E-11 0.152E-11 -.814E+01 -.434E+01 -.601E+02 0.971E-02 -.207E-01 0.245E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58126 5.95488 11.86678 -0.002785 0.015487 -0.005783
0.27794 6.68509 12.46476 -0.007690 0.000814 -0.002415
0.36468 7.96095 11.88925 0.004026 -0.000854 0.002559
12.75479 8.04492 10.86024 -0.013263 0.012711 -0.018233
1.28844 8.90358 12.32610 0.000120 -0.000725 -0.001223
2.10232 8.48507 13.37171 0.002701 -0.011434 0.007314
2.02857 7.20028 0.45822 0.001433 -0.010638 0.003621
1.11981 6.24865 0.01109 0.009700 -0.000209 0.010906
2.87939 7.16683 1.67496 -0.002831 -0.024627 0.003976
2.99574 9.31352 0.74537 -0.005879 -0.021006 0.001650
3.63691 9.05750 3.11130 -0.003001 -0.000253 0.004442
4.56947 10.08242 3.25400 0.004369 0.001548 -0.007529
4.65263 10.79521 4.45102 -0.001983 -0.003875 -0.000943
3.79602 10.45872 5.49678 -0.008315 -0.001179 0.016734
2.86838 9.41819 5.36288 -0.009265 -0.005293 0.002205
2.78789 8.71728 4.17384 -0.001421 0.002937 -0.000764
4.43246 12.25796 7.01626 0.008528 0.021012 0.010698
5.82075 12.35983 7.04870 0.000190 -0.004751 -0.002316
6.43661 0.01836 7.62123 -0.017399 -0.008516 -0.003486
5.62446 1.02498 8.14436 -0.003509 -0.006323 -0.002988
4.23219 0.93069 8.06894 -0.013865 -0.006416 -0.002776
3.62343 13.27984 7.50006 0.010320 0.002445 0.000128
7.17577 2.04672 9.84078 -0.006582 0.021513 0.003980
7.28974 3.41483 10.41419 -0.002005 0.003518 -0.001581
6.32835 4.22773 9.80472 0.017420 -0.005077 0.006176
5.64592 3.43283 8.76300 0.027741 -0.013450 0.020277
6.11949 5.55641 10.15922 0.003114 0.007823 0.001924
6.99132 6.03768 11.12722 0.001483 -0.001144 0.005730
7.97245 5.23243 11.71218 -0.012576 0.013764 -0.000411
8.14727 3.88986 11.39977 -0.003563 -0.005183 -0.001570
8.82388 6.08539 12.56677 -0.026616 0.014237 -0.014909
7.18065 7.42967 11.61299 0.002571 -0.013469 0.000964
9.23924 8.54175 12.55701 0.001711 0.003549 -0.003608
10.24453 8.48081 0.05673 0.016586 0.015111 0.000965
11.23627 9.45140 0.08355 0.000477 0.010602 -0.007242
11.20346 10.50530 12.64469 -0.001821 -0.001130 -0.002895
10.16616 10.61049 11.71869 0.009607 -0.000984 0.001650
9.18470 9.62672 11.66785 0.016572 0.009937 -0.000982
12.55345 11.94625 0.42429 0.007661 -0.001059 -0.006703
0.42166 12.10674 0.80187 0.008745 0.003326 0.007379
0.73952 12.50153 2.10691 -0.000786 0.003261 0.002415
13.17818 12.76831 2.99715 0.002099 0.002805 -0.000132
11.84431 12.74610 2.56601 0.009642 0.004694 0.001259
11.52628 12.32076 1.29270 0.009932 0.003356 0.002635
12.52577 12.28646 5.29077 -0.015170 -0.020850 -0.009422
12.57665 13.00118 6.57068 -0.005773 -0.005469 -0.001205
0.19352 0.48410 6.50590 0.003792 0.000797 0.001188
0.67641 0.53647 5.08155 0.024632 0.019250 -0.008768
0.61361 1.17288 7.64058 0.000517 0.001323 0.005410
13.31522 0.93210 8.78957 0.005354 0.013130 0.008743
12.15117 0.16917 8.76466 -0.012597 -0.006329 0.005275
11.75187 12.85857 7.67487 0.000869 0.001536 0.005422
11.45463 0.27588 10.05926 0.025780 0.012781 -0.007901
0.04484 1.49156 10.20401 0.003263 -0.010676 -0.009577
11.91976 1.44249 12.21850 0.001110 -0.001229 -0.004517
10.56926 1.45910 12.61475 0.006187 -0.003003 -0.003927
10.20433 1.90569 0.41311 0.001604 0.000160 0.001030
11.17571 2.36959 1.30207 -0.015645 -0.000670 -0.005096
12.52166 2.33336 0.92926 -0.012903 -0.001059 -0.000565
12.89417 1.86189 13.14409 -0.005717 -0.006002 -0.007667
9.77727 3.36330 3.06209 0.009067 -0.002634 -0.001026
8.82889 4.00871 2.26156 -0.006827 0.005723 0.003062
7.76299 4.69161 2.85467 -0.015181 0.007888 0.011150
7.63236 4.73466 4.24182 -0.006671 0.003795 -0.004868
8.57719 4.07224 5.03917 -0.011698 0.007537 -0.002658
9.63707 3.38649 4.45816 -0.000418 0.003346 0.000164
5.39364 5.36087 5.40785 0.007090 0.005386 -0.001063
5.11682 6.50347 6.35488 -0.005720 -0.004500 0.000760
6.22584 7.35740 6.34600 0.015665 0.005683 -0.002405
7.16969 6.86717 5.31751 -0.001341 0.004938 0.002346
6.37125 8.43876 7.21298 -0.001318 -0.006425 -0.004222
5.30083 8.64835 8.07120 -0.000716 0.009328 0.001260
4.14667 7.86412 8.02967 -0.017400 -0.002464 0.002729
4.02292 6.75906 7.18314 -0.004369 0.001980 0.001521
3.14318 8.49061 8.93882 -0.013517 -0.009849 -0.005255
5.10080 9.74879 9.04625 0.000785 0.011033 0.002383
3.03436 10.78314 10.01193 0.008196 0.008759 0.002278
1.67018 10.93805 9.74062 0.003558 -0.011610 -0.007983
1.00057 12.10740 10.09264 -0.010558 0.003458 -0.005539
1.70135 13.18880 10.63470 -0.004816 0.000376 -0.007887
3.03118 12.99107 11.02355 -0.007371 0.002064 -0.004267
3.68941 11.79393 10.73878 0.008020 -0.020189 -0.009201
1.48499 3.64585 10.05425 0.006096 0.000994 -0.016608
0.08570 3.06704 10.20711 0.006181 0.009360 -0.007262
12.55797 3.56092 9.21957 0.019629 -0.010344 0.011931
12.95447 4.27720 8.14162 -0.004729 0.016248 -0.013296
0.89344 4.53234 7.86256 0.011678 -0.001371 -0.001736
1.85040 4.18805 8.75459 -0.010772 -0.006667 -0.012130
11.06414 5.84461 7.93099 0.010789 0.005061 -0.023069
10.85507 6.97148 7.01509 0.003055 0.003203 -0.001481
11.49987 6.68687 5.80237 -0.004397 0.011564 -0.001523
12.28935 5.44293 5.99028 0.000890 -0.003859 0.004367
11.37148 7.51264 4.68715 -0.000558 -0.002401 -0.000424
10.61091 8.65851 4.90082 0.000144 -0.006696 0.009545
10.08871 8.99028 6.15295 0.002595 -0.012360 0.015417
10.16923 8.15342 7.25466 -0.001866 0.001351 -0.000501
9.31020 10.23793 6.02884 -0.008136 0.009229 0.011417
10.07543 9.64246 3.92207 -0.007296 0.003850 0.013474
8.58703 11.67266 4.14711 -0.000076 0.000838 0.002852
7.79244 11.56332 3.00101 0.007065 -0.017920 0.002738
6.99720 12.63424 2.59065 0.000574 -0.007725 -0.004125
7.03098 0.34961 3.33862 -0.010361 0.018091 -0.002119
7.86997 0.47356 4.45156 0.002440 0.003611 0.005206
8.63098 12.88417 4.85078 0.012613 -0.017442 0.009669
5.57907 1.71218 1.94579 0.000604 0.001795 -0.009688
4.39178 2.44318 2.05162 0.008060 -0.004268 -0.003191
3.75068 2.85646 0.88600 -0.000451 0.000333 0.011445
4.27373 2.53750 13.09981 -0.002203 -0.002459 0.014011
5.45713 1.80426 13.01836 -0.001908 -0.005139 0.008306
6.12866 1.39873 0.70037 0.003927 -0.004929 0.007911
12.04047 6.85000 10.95357 -0.004387 0.005237 -0.002215
3.37804 8.48456 1.83609 0.000543 -0.006568 -0.009812
6.18377 2.13482 8.82964 -0.000464 0.006029 0.002598
8.38124 7.42168 12.36762 -0.009110 -0.003007 0.001487
13.35757 12.98262 4.39564 0.002239 0.004115 -0.004489
12.28045 1.01855 10.90427 -0.022171 -0.002224 0.005130
6.70616 5.61239 4.90122 0.010548 -0.004534 -0.008206
3.74150 9.65894 9.47681 0.000696 0.008954 -0.000110
12.03577 5.01208 7.33831 0.004875 -0.003983 -0.003404
9.28360 10.55302 4.66624 -0.007877 0.008286 -0.002738
3.75279 11.08410 6.71768 0.002086 -0.005079 0.000963
12.15541 4.83303 12.10962 -0.000196 -0.019169 0.009033
12.51189 8.95259 10.07688 -0.002005 -0.016745 0.007113
3.07954 6.23420 2.43838 -0.002243 0.011756 0.000521
3.30049 10.48775 0.61031 0.001498 0.014811 -0.007072
12.23072 11.45168 12.63818 0.001669 -0.000968 0.003327
7.75844 1.03235 10.18297 -0.003997 -0.008985 -0.000039
4.78888 3.80801 7.97472 -0.004958 0.004736 -0.011719
9.74556 5.72483 13.28072 0.009021 -0.000960 0.013772
6.46754 8.39878 11.39991 0.001934 0.009195 -0.000899
10.92499 2.74667 2.61406 -0.007893 0.008648 0.007838
11.91855 11.25169 5.04941 0.000475 0.000994 0.002428
1.50552 1.27288 4.57889 -0.000752 -0.004110 0.009700
10.30994 13.28674 10.30747 -0.015317 -0.001455 0.002644
2.25033 3.71605 11.02227 0.008653 -0.003417 0.005128
1.23251 1.00765 10.83926 0.005691 0.004062 0.007534
4.69399 4.41366 5.11686 -0.021220 -0.016821 -0.001992
8.16215 7.42768 4.87377 0.004742 0.009695 -0.002529
2.00490 8.08923 9.15130 -0.014641 -0.003550 -0.001372
5.91285 10.58743 9.39054 -0.000520 -0.002799 -0.006796
6.20037 1.42102 3.14799 0.008824 -0.009196 -0.003096
10.50877 5.63479 9.00795 -0.010413 0.000975 0.010713
13.03811 4.87894 5.21208 0.003026 -0.000699 -0.001510
8.75498 10.85502 6.93502 0.001685 -0.002704 -0.010149
10.21703 9.66193 2.71448 -0.000715 0.002238 -0.001224
1.33065 9.91288 11.92250 -0.007441 -0.007030 -0.007282
1.02340 5.26132 0.46364 0.007370 0.003791 0.005659
5.20551 10.35256 2.41396 0.002237 0.000487 0.001096
5.36105 11.61629 4.54683 -0.008999 -0.008779 0.004903
2.19034 9.20142 6.18908 0.001704 0.002034 -0.006519
2.04703 7.92610 4.05708 0.009961 0.011258 -0.002615
6.46309 11.55346 6.70306 0.009793 -0.010524 -0.000947
7.51981 0.07641 7.71187 0.005518 -0.004729 -0.000919
3.60957 1.71313 8.49557 -0.007515 0.005330 0.003031
2.54574 13.13673 7.49214 0.007525 0.002551 0.002097
5.35739 6.17472 9.68738 0.005161 0.002778 0.000222
8.92727 3.28297 11.85980 -0.004549 -0.001365 0.002435
10.26605 7.67005 0.77599 0.004905 -0.000100 0.017076
12.01260 9.40713 0.84567 0.004965 0.001730 -0.000251
10.12201 11.46097 11.04149 0.002405 -0.003791 -0.011187
8.38075 9.71445 10.93848 -0.001363 0.002689 -0.010531
1.21797 11.84468 0.10585 0.014277 0.001719 -0.003108
1.78143 12.53221 2.42755 -0.003570 -0.001638 0.001077
11.04670 13.03919 3.24802 -0.000138 -0.000850 0.002525
10.48720 12.25152 0.97414 0.003172 0.005104 -0.002351
1.47790 1.83499 7.60948 -0.003435 -0.007307 0.005882
10.88849 12.19114 7.70614 0.005809 0.004103 -0.005731
9.80198 1.08843 11.93722 0.003467 -0.002017 0.003018
9.15605 1.86745 0.70790 -0.000812 0.004012 -0.001415
13.28122 2.64968 1.64622 -0.006171 0.000644 -0.000749
0.48153 1.85596 12.88984 0.006993 -0.004774 -0.000304
8.95857 4.04586 1.18332 -0.005891 0.001964 -0.002211
7.04654 5.22548 2.22862 -0.005893 0.004734 0.003748
8.48777 4.11816 6.12717 0.000822 0.000121 -0.005721
10.38489 2.88114 5.07082 0.009165 -0.001835 0.001848
7.24537 9.08960 7.22262 -0.002624 -0.000640 -0.002055
3.12787 6.14146 7.16481 -0.007085 0.001039 -0.000753
1.09409 10.13652 9.28478 0.005868 0.007311 -0.001157
13.40183 12.09535 9.93222 -0.006633 0.003710 -0.007084
3.59455 0.32074 11.54172 -0.010372 -0.006572 -0.007393
4.72863 11.67571 11.03448 -0.007334 -0.001803 -0.008345
13.22303 3.33290 11.21639 0.008112 -0.002858 -0.001659
11.50170 3.39508 9.42651 -0.004328 -0.000056 0.001027
1.16716 5.00740 6.91996 -0.009876 -0.001557 -0.001192
2.90368 4.39826 8.57322 -0.001240 0.003306 -0.006037
11.80464 7.26328 3.71784 -0.002047 -0.001953 0.001620
9.71831 8.39662 8.21712 -0.002833 0.006702 -0.000858
7.77057 10.62629 2.44464 0.002098 0.003067 0.008727
6.34302 12.51835 1.72776 0.002393 0.002121 -0.000245
7.85509 1.40921 5.00692 0.001729 -0.002134 -0.001137
9.26074 12.98090 5.73323 -0.004334 -0.009283 -0.003464
4.00290 2.69241 3.04019 0.010075 -0.003081 -0.001013
2.83228 3.44034 0.96359 -0.000518 0.007679 0.009254
5.87508 1.52793 12.05028 0.002593 -0.004207 -0.002388
7.06489 0.84813 0.62175 0.004849 -0.007687 -0.002317
11.25696 6.59844 10.34168 0.010942 -0.001047 0.012401
3.75436 2.86383 12.20051 -0.003174 -0.001240 0.008797
-----------------------------------------------------------------------------------
total drift: -0.023715 -0.050406 0.031759
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4907660707 eV
energy without entropy= -1428.5404421104 energy(sigma->0) = -1428.50732475
d Force = 0.5454774E-04[-0.174E-05, 0.111E-03] d Energy = 0.5196595E-04 0.258E-05
d Force =-0.2662162E+00[-0.266E+00,-0.266E+00] d Ewald =-0.2662162E+00 0.148E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.2595666E-03 (-0.5962628E-02)
number of electron 692.0000031 magnetization
augmentation part 29.5081967 magnetization
free energy = -0.142849102777E+04 energy without entropy= -0.142854067212E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.1007275E-03 (-0.1308491E-03)
number of electron 692.0000031 magnetization
augmentation part 29.5081785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9756
0.9756
free energy = -0.142849112850E+04 energy without entropy= -0.142854080494E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 932
total energy-change (2. order) : 0.6668502E-05 (-0.4244050E-05)
number of electron 692.0000031 magnetization
augmentation part 29.5081785 magnetization
free energy = -0.142849112183E+04 energy without entropy= -0.142854078595E+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 -57.1294 2 -55.2152 3 -55.2338 4 -57.1490 5 -55.0768
6 -55.2805 7 -55.2956 8 -55.1811 9 -57.2149 10 -57.2396
11 -55.3224 12 -54.4060 13 -54.2900 14 -55.8376 15 -54.3423
16 -54.4617 17 -55.6545 18 -54.2379 19 -54.3374 20 -55.3779
21 -54.3888 22 -54.2290 23 -57.4057 24 -55.5153 25 -55.5120
26 -57.4495 27 -55.4158 28 -55.5214 29 -55.4870 30 -55.3364
31 -57.3865 32 -57.4323 33 -55.3032 34 -54.1051 35 -54.0624
36 -55.4197 37 -53.8667 38 -54.1293 39 -55.5666 40 -54.1340
41 -54.3025 42 -55.2513 43 -54.2629 44 -54.1222 45 -57.2940
46 -55.3205 47 -55.4015 48 -57.2875 49 -55.2686 50 -55.4722
51 -55.2425 52 -55.1883 53 -56.9319 54 -57.4843 55 -55.3652
56 -54.1975 57 -54.2842 58 -55.6945 59 -54.1724 60 -54.2667
61 -55.9728 62 -54.3765 63 -54.5535 64 -55.4009 65 -54.6588
66 -54.5011 67 -57.2081 68 -55.3810 69 -55.3809 70 -57.2690
71 -55.2189 72 -55.3249 73 -55.3711 74 -55.3012 75 -57.3099
76 -57.1606 77 -55.3021 78 -54.1598 79 -54.2123 80 -55.7423
81 -54.1268 82 -54.1792 83 -56.4359 84 -55.0206 85 -55.0175
86 -56.0348 87 -55.1696 88 -54.6083 89 -57.8566 90 -55.5855
91 -55.5920 92 -57.7056 93 -55.3984 94 -55.4266 95 -55.4075
96 -55.3861 97 -57.3333 98 -57.2811 99 -55.4431 100 -54.5337
101 -54.4212 102 -55.8531 103 -54.3038 104 -54.5124 105 -55.4536
106 -53.7803 107 -53.8394 108 -53.6442 109 -53.9706 110 -54.0360
111 -70.2505 112 -70.5921 113 -70.8924 114 -70.8558 115 -70.6762
116 -70.5532 117 -70.5821 118 -70.6784 119 -71.1734 120 -70.7803
121 -77.2363 122 -75.8247 123 -75.7939 124 -75.9181 125 -75.9785
126 -76.8533 127 -76.0817 128 -76.1741 129 -76.1325 130 -76.1398
131 -77.2884 132 -76.0744 133 -75.9227 134 -75.5143 135 -75.7409
136 -77.1730 137 -75.8371 138 -76.0029 139 -75.9943 140 -75.8654
141 -77.1172 142 -76.6760 143 -76.4278 144 -76.0471 145 -75.9699
146 -37.9394 147 -38.0866 148 -37.5975 149 -37.6078 150 -37.7277
151 -37.7408 152 -37.4641 153 -37.4929 154 -37.7298 155 -37.6285
156 -38.3890 157 -38.1978 158 -37.2700 159 -37.4009 160 -36.9434
161 -37.2679 162 -37.3278 163 -37.4124 164 -37.5676 165 -37.4309
166 -38.2717 167 -38.1001 168 -37.2311 169 -37.7042 170 -37.3981
171 -37.4242 172 -37.6105 173 -37.7085 174 -38.0176 175 -37.8537
176 -38.1538 177 -38.2525 178 -37.2502 179 -37.6584 180 -37.3551
181 -37.1851 182 -37.8564 183 -38.0936 184 -38.1693 185 -37.7289
186 -38.3112 187 -38.3468 188 -37.6869 189 -37.7323 190 -37.5863
191 -37.8005 192 -36.8668 193 -37.0252 194 -37.3268 195 -37.5634
196 -39.8290 197 -36.8060
E-fermi : -0.3801 XC(G=0): -7.3710 alpha+bet : -6.2189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9654 2.00000
2 -22.6453 2.00000
3 -22.6377 2.00000
4 -22.6096 2.00000
5 -22.5967 2.00000
6 -22.5611 2.00000
7 -22.5321 2.00000
8 -22.5141 2.00000
9 -22.4444 2.00000
10 -22.4250 2.00000
11 -22.3808 2.00000
12 -22.3733 2.00000
13 -22.3300 2.00000
14 -22.2806 2.00000
15 -22.2038 2.00000
16 -22.0835 2.00000
17 -22.0703 2.00000
18 -21.9583 2.00000
19 -21.9122 2.00000
20 -21.8683 2.00000
21 -21.8615 2.00000
22 -21.8449 2.00000
23 -21.7755 2.00000
24 -21.7191 2.00000
25 -21.4752 2.00000
26 -20.2487 2.00000
27 -19.9420 2.00000
28 -19.8789 2.00000
29 -19.8461 2.00000
30 -19.7544 2.00000
31 -19.7161 2.00000
32 -19.7090 2.00000
33 -19.6692 2.00000
34 -19.6240 2.00000
35 -19.3611 2.00000
36 -18.1364 2.00000
37 -18.0874 2.00000
38 -17.9548 2.00000
39 -17.9085 2.00000
40 -17.7290 2.00000
41 -17.2583 2.00000
42 -17.1112 2.00000
43 -17.0954 2.00000
44 -16.9542 2.00000
45 -16.8839 2.00000
46 -16.8253 2.00000
47 -16.7433 2.00000
48 -16.6692 2.00000
49 -16.5743 2.00000
50 -16.3824 2.00000
51 -15.9986 2.00000
52 -15.9347 2.00000
53 -15.8394 2.00000
54 -15.7332 2.00000
55 -15.5982 2.00000
56 -15.3402 2.00000
57 -15.2453 2.00000
58 -15.2389 2.00000
59 -15.0439 2.00000
60 -14.9857 2.00000
61 -14.9676 2.00000
62 -14.7598 2.00000
63 -14.7293 2.00000
64 -14.7010 2.00000
65 -14.4011 2.00000
66 -14.3143 2.00000
67 -14.2696 2.00000
68 -14.1980 2.00000
69 -14.1745 2.00000
70 -14.1550 2.00000
71 -14.0642 2.00000
72 -14.0128 2.00000
73 -13.9718 2.00000
74 -13.9465 2.00000
75 -13.9079 2.00000
76 -13.8514 2.00000
77 -13.6903 2.00000
78 -13.6227 2.00000
79 -13.4692 2.00000
80 -13.3671 2.00000
81 -13.0217 2.00000
82 -12.8978 2.00000
83 -12.8562 2.00000
84 -12.7771 2.00000
85 -12.6404 2.00000
86 -12.5425 2.00000
87 -12.5217 2.00000
88 -12.4858 2.00000
89 -12.4246 2.00000
90 -12.2637 2.00000
91 -12.1493 2.00000
92 -11.9753 2.00000
93 -11.9588 2.00000
94 -11.7202 2.00000
95 -11.6726 2.00000
96 -11.5983 2.00000
97 -11.4378 2.00000
98 -11.4252 2.00000
99 -11.3020 2.00000
100 -11.1967 2.00000
101 -11.1476 2.00000
102 -11.0489 2.00000
103 -11.0182 2.00000
104 -10.9678 2.00000
105 -10.9510 2.00000
106 -10.8763 2.00000
107 -10.8123 2.00000
108 -10.6677 2.00000
109 -10.6320 2.00000
110 -10.5479 2.00000
111 -10.5222 2.00000
112 -10.5122 2.00000
113 -10.3975 2.00000
114 -10.3568 2.00000
115 -10.3117 2.00000
116 -10.2448 2.00000
117 -10.2434 2.00000
118 -10.1827 2.00000
119 -10.1634 2.00000
120 -10.0812 2.00000
121 -10.0327 2.00000
122 -9.9834 2.00000
123 -9.8987 2.00000
124 -9.7793 2.00000
125 -9.6899 2.00000
126 -9.5492 2.00000
127 -9.4490 2.00000
128 -9.3978 2.00000
129 -9.3045 2.00000
130 -9.1968 2.00000
131 -9.1517 2.00000
132 -9.0936 2.00000
133 -9.0699 2.00000
134 -9.0197 2.00000
135 -8.9303 2.00000
136 -8.8391 2.00000
137 -8.7954 2.00000
138 -8.7784 2.00000
139 -8.7673 2.00000
140 -8.6855 2.00000
141 -8.6732 2.00000
142 -8.4447 2.00000
143 -8.3809 2.00000
144 -8.3250 2.00000
145 -8.2630 2.00000
146 -8.1187 2.00000
147 -8.0827 2.00000
148 -8.0622 2.00000
149 -7.9927 2.00000
150 -7.8792 2.00000
151 -7.8408 2.00000
152 -7.8242 2.00000
153 -7.7743 2.00000
154 -7.7604 2.00000
155 -7.6879 2.00000
156 -7.6486 2.00000
157 -7.6058 2.00000
158 -7.5531 2.00000
159 -7.5058 2.00000
160 -7.4002 2.00000
161 -7.3683 2.00000
162 -7.3226 2.00000
163 -7.2759 2.00000
164 -7.1940 2.00000
165 -7.1721 2.00000
166 -7.1365 2.00000
167 -7.1206 2.00000
168 -7.0996 2.00000
169 -7.0943 2.00000
170 -7.0757 2.00000
171 -7.0319 2.00000
172 -7.0097 2.00000
173 -7.0007 2.00000
174 -6.9830 2.00000
175 -6.9411 2.00000
176 -6.9126 2.00000
177 -6.8899 2.00000
178 -6.8671 2.00000
179 -6.8335 2.00000
180 -6.7994 2.00000
181 -6.7886 2.00000
182 -6.7720 2.00000
183 -6.7262 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 -3805.87877 72.90904 -3004.51277 -190.93519 2258.64965 1105.88750
Hartree 5999.95053 9643.38506 6499.59554 -308.00049 1150.33918 197.97204
E(xc) -2772.54340 -2774.43784 -2772.23263 0.93966 5.80435 4.87598
Local -10828.87167-18442.89306-12188.41305 525.16269 -3337.43076 -1224.63260
n-local -1260.07750 -1258.75209 -1257.85699 -8.22587 -0.14001 -5.23982
augment 137.07329 139.33137 140.83368 -0.38021 2.28891 0.26562
Kinetic 11609.91040 11704.01610 11663.73203 -15.39396 -80.41314 -74.68607
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1380344 -16.1423192 -18.5551212 3.1666242 -0.9018268 4.4426491
in kB -13.1994578 -10.5804696 -12.1619386 2.0755612 -0.5911016 2.9119306
external PRESSURE = -11.9806220 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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0.552E+02 0.318E+02 0.184E+02 -.601E+02 -.352E+02 -.185E+02 0.486E+01 0.338E+01 0.108E+00 -.237E-03 -.261E-03 -.406E-04
0.412E+02 0.310E+02 0.386E+02 -.445E+02 -.354E+02 -.411E+02 0.323E+01 0.445E+01 0.242E+01 -.437E-03 -.543E-03 0.460E-03
0.478E+02 0.295E+02 0.114E+02 -.537E+02 -.295E+02 -.122E+02 0.589E+01 0.439E-01 0.832E+00 -.114E-03 0.232E-03 0.580E-03
-.453E+02 -.328E+02 -.476E+02 0.481E+02 0.371E+02 0.504E+02 -.282E+01 -.425E+01 -.280E+01 0.418E-03 0.187E-03 0.215E-03
-.678E+02 -.669E+01 -.524E+02 0.736E+02 0.602E+01 0.539E+02 -.575E+01 0.662E+00 -.157E+01 0.682E-04 0.108E-03 0.242E-03
0.637E+01 -.260E+02 -.575E+02 -.808E+01 0.276E+02 0.627E+02 0.172E+01 -.165E+01 -.517E+01 0.122E-03 -.339E-03 -.255E-03
0.732E+02 0.117E+02 -.359E-01 -.789E+02 -.125E+02 0.118E+01 0.573E+01 0.799E+00 -.115E+01 0.369E-03 0.335E-04 -.707E-03
-.336E+02 -.266E+02 0.654E+02 0.351E+02 0.291E+02 -.706E+02 -.153E+01 -.247E+01 0.516E+01 -.136E-03 -.114E-03 -.259E-03
-.413E+02 -.183E+02 0.140E+02 0.470E+02 0.194E+02 -.150E+02 -.576E+01 -.108E+01 0.998E+00 -.109E-03 -.284E-03 0.555E-03
-.407E+02 0.217E+02 0.634E+02 0.430E+02 -.230E+02 -.687E+02 -.232E+01 0.135E+01 0.525E+01 0.404E-03 -.328E-03 0.228E-03
0.242E+02 -.178E+02 -.570E+02 -.266E+02 0.192E+02 0.622E+02 0.241E+01 -.137E+01 -.522E+01 0.137E-04 0.310E-03 -.876E-04
0.227E+02 0.497E+02 0.550E+02 -.228E+02 -.547E+02 -.580E+02 0.573E-01 0.502E+01 0.302E+01 0.901E-04 0.633E-04 -.200E-04
0.378E+02 0.214E+02 0.615E+02 -.413E+02 -.220E+02 -.662E+02 0.352E+01 0.634E+00 0.464E+01 -.504E-03 0.687E-03 0.187E-03
-.176E+00 -.461E+02 -.371E+02 0.661E-01 0.512E+02 0.401E+02 0.113E+00 -.506E+01 -.296E+01 -.682E-03 0.384E-03 -.134E-03
-.276E+02 -.340E+02 -.467E+02 0.309E+02 0.345E+02 0.515E+02 -.333E+01 -.509E+00 -.478E+01 0.448E-04 0.208E-03 0.941E-04
0.379E+02 -.161E+02 -.444E+02 -.399E+02 0.174E+02 0.497E+02 0.209E+01 -.137E+01 -.533E+01 -.427E-03 0.133E-03 -.753E-03
0.440E+02 -.296E+02 -.178E+02 -.488E+02 0.327E+02 0.183E+02 0.483E+01 -.310E+01 -.433E+00 0.197E-03 -.344E-03 -.739E-03
-.144E+02 0.259E+02 0.248E+02 0.166E+02 -.274E+02 -.299E+02 -.221E+01 0.150E+01 0.507E+01 -.458E-03 0.598E-03 0.178E-03
-.398E+02 0.359E+02 0.208E+02 0.447E+02 -.388E+02 -.213E+02 -.494E+01 0.292E+01 0.479E+00 -.557E-03 0.689E-03 0.389E-03
0.561E+02 0.234E+01 0.316E+02 -.617E+02 -.418E+01 -.359E+02 0.557E+01 0.184E+01 0.432E+01 0.384E-03 0.668E-03 -.595E-03
0.964E+01 -.183E+02 0.176E+02 -.125E+02 0.202E+02 -.224E+02 0.290E+01 -.183E+01 0.485E+01 0.509E-03 0.695E-05 0.428E-03
-----------------------------------------------------------------------------------------------
0.815E+01 0.439E+01 0.601E+02 -.695E-12 0.330E-12 -.142E-11 -.821E+01 -.444E+01 -.601E+02 0.426E-01 -.462E-02 0.243E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58100 5.95467 11.86691 -0.009158 0.002053 -0.004420
0.27782 6.68504 12.46488 -0.010071 -0.003432 -0.002766
0.36461 7.96088 11.88933 0.002936 -0.004129 0.003090
12.75454 8.04477 10.86023 -0.002735 0.000246 -0.000563
1.28862 8.90332 12.32622 -0.004742 -0.003003 -0.004885
2.10255 8.48483 13.37169 0.001856 -0.010580 0.006026
2.02876 7.20006 0.45819 0.000548 -0.010962 0.002631
1.11989 6.24858 0.01113 0.006763 -0.002123 0.009655
2.87940 7.16658 1.67494 -0.004142 -0.006077 -0.005247
2.99572 9.31338 0.74525 0.005671 -0.001535 0.006857
3.63691 9.05749 3.11121 -0.003878 -0.000250 0.002614
4.56942 10.08241 3.25405 0.002488 0.001654 -0.001945
4.65250 10.79510 4.45106 -0.010359 -0.007127 0.009331
3.79575 10.45877 5.49713 -0.004120 -0.005835 0.001885
2.86819 9.41818 5.36285 -0.004502 -0.002924 -0.003051
2.78783 8.71735 4.17365 0.003506 0.008787 0.003019
4.43272 12.25820 7.01629 -0.003055 0.005609 0.006520
5.82081 12.35973 7.04873 0.010468 -0.009743 -0.004627
6.43651 0.01830 7.62123 -0.012670 -0.005293 -0.002074
5.62425 1.02491 8.14416 0.002176 -0.003616 -0.000287
4.23201 0.93056 8.06885 -0.013944 0.006150 0.003500
3.62350 13.27977 7.50003 0.000409 0.002260 -0.000484
7.17569 2.04681 9.84078 0.000545 0.010303 0.007464
7.28982 3.41479 10.41418 -0.000337 0.008641 0.002097
6.32861 4.22771 9.80456 0.015830 -0.001282 0.008273
5.64628 3.43259 8.76290 0.008987 0.001267 0.005283
6.11962 5.55642 10.15925 0.000158 0.010506 -0.001114
6.99117 6.03790 11.12754 -0.000457 -0.008538 0.001610
7.97218 5.23262 11.71260 -0.011104 0.008677 -0.002448
8.14712 3.88995 11.40002 0.000274 -0.006909 0.001244
8.82358 6.08571 12.56705 -0.007881 0.004872 -0.000387
7.18059 7.42979 11.61327 -0.001567 -0.009287 -0.003275
9.23935 8.54200 12.55711 0.002292 0.001715 -0.002407
10.24476 8.48122 0.05678 0.012751 0.008543 0.003303
11.23652 9.45171 0.08336 0.007791 0.009439 0.001291
11.20379 10.50547 12.64451 -0.000397 0.002397 -0.004435
10.16658 10.61046 11.71842 0.008157 0.004766 -0.002911
9.18503 9.62675 11.66770 0.012089 0.009192 -0.003724
12.55386 11.94658 0.42426 0.006050 -0.003164 -0.009248
0.42205 12.10695 0.80191 0.010924 0.002476 0.007265
0.73978 12.50166 2.10703 -0.001397 0.003477 0.002689
13.17841 12.76843 2.99721 0.002904 0.003068 0.000502
11.84461 12.74623 2.56596 0.005748 0.006700 0.006230
11.52667 12.32106 1.29265 0.008538 0.001379 -0.001215
12.52564 12.28646 5.29072 -0.003173 -0.008383 -0.006864
12.57670 13.00124 6.57065 -0.009368 -0.006228 0.001322
0.19354 0.48413 6.50609 0.005614 0.000952 -0.001039
0.67681 0.53672 5.08168 0.006992 0.004587 0.001269
0.61357 1.17279 7.64092 -0.001760 -0.001750 -0.001483
13.31523 0.93216 8.78974 0.000906 0.006439 0.006769
12.15115 0.16904 8.76478 -0.006649 -0.003444 -0.001012
11.75185 12.85859 7.67488 0.003990 0.002784 0.003971
11.45487 0.27591 10.05909 -0.008320 0.000636 0.001110
0.04499 1.49153 10.20390 0.000571 -0.011259 -0.004267
11.91982 1.44218 12.21828 -0.005310 0.001153 0.002928
10.56941 1.45895 12.61471 -0.002613 -0.003669 -0.004548
10.20427 1.90583 0.41306 -0.006842 -0.004234 -0.004601
11.17537 2.36974 1.30204 -0.010794 0.001487 -0.002482
12.52131 2.33339 0.92912 -0.010423 -0.000871 0.003172
12.89396 1.86166 13.14406 -0.001297 -0.004425 -0.006336
9.77714 3.36358 3.06216 0.004710 -0.000690 -0.003928
8.82865 4.00894 2.26152 -0.007214 0.005653 0.008523
7.76273 4.69182 2.85465 -0.015386 0.008201 0.009315
7.63216 4.73479 4.24175 -0.004281 0.003061 0.000759
8.57705 4.07241 5.03918 -0.009894 0.005993 -0.004612
9.63704 3.38670 4.45825 -0.003174 0.004948 -0.001554
5.39342 5.36086 5.40803 0.005331 -0.002282 -0.005298
5.11666 6.50349 6.35513 -0.001716 -0.008644 -0.004737
6.22580 7.35733 6.34623 0.011856 0.005907 -0.002115
7.16947 6.86723 5.31767 0.003379 0.005244 0.000295
6.37105 8.43886 7.21303 -0.005864 -0.010935 -0.004416
5.30047 8.64846 8.07105 0.003234 0.008730 -0.001755
4.14632 7.86419 8.02939 -0.014961 -0.001555 0.004099
4.02266 6.75906 7.18308 -0.001896 0.005337 0.001070
3.14290 8.49045 8.93840 -0.012227 -0.002255 -0.000065
5.10052 9.74896 9.04592 -0.004157 0.002772 0.001677
3.03449 10.78315 10.01153 -0.001281 0.008655 0.001553
1.67023 10.93803 9.74020 0.006179 -0.007455 -0.004950
1.00043 12.10733 10.09215 -0.006863 0.000837 -0.006337
1.70102 13.18873 10.63422 0.005260 0.002160 -0.001960
3.03087 12.99107 11.02320 -0.006645 -0.005931 -0.007525
3.68933 11.79390 10.73840 0.002841 -0.013126 -0.007756
1.48525 3.64583 10.05385 0.011792 0.000914 -0.008875
0.08614 3.06696 10.20684 0.002038 0.008531 -0.000729
12.55831 3.56089 9.21968 0.013244 -0.006115 0.005054
12.95444 4.27748 8.14165 0.001890 0.009424 -0.007756
0.89341 4.53250 7.86233 0.007545 -0.003819 0.000379
1.85033 4.18810 8.75430 0.000811 -0.002979 -0.018284
11.06428 5.84479 7.93085 0.001441 -0.001262 -0.003133
10.85524 6.97174 7.01505 0.002331 -0.001542 0.004686
11.49997 6.68722 5.80234 -0.002142 0.005554 0.001082
12.28943 5.44322 5.99028 0.000632 -0.002231 0.003374
11.37143 7.51277 4.68705 -0.000992 -0.004464 0.003651
10.61079 8.65834 4.90100 -0.004205 0.003611 0.005422
10.08872 8.99015 6.15319 -0.002227 -0.005785 0.012404
10.16914 8.15340 7.25495 0.000396 0.003741 -0.006534
9.31006 10.23794 6.02904 -0.000075 -0.001175 0.002133
10.07528 9.64246 3.92220 -0.007071 0.003896 0.006705
8.58694 11.67247 4.14723 0.001118 0.001218 0.003239
7.79245 11.56309 3.00103 0.007898 -0.013571 0.006115
6.99741 12.63400 2.59064 -0.000415 0.000973 0.000784
7.03105 0.34963 3.33868 0.000072 0.003594 -0.000271
7.87021 0.47341 4.45172 0.000663 -0.004289 -0.000514
8.63116 12.88381 4.85107 0.000868 -0.008767 -0.001118
5.57935 1.71188 1.94572 -0.003611 0.003507 -0.002172
4.39205 2.44296 2.05181 0.007662 -0.002701 0.002599
3.75082 2.85640 0.88636 -0.002754 0.002307 0.014684
4.27374 2.53732 13.10017 -0.003188 -0.002467 0.012327
5.45707 1.80398 13.01853 0.000500 -0.006402 0.002665
6.12878 1.39836 0.70045 0.010687 -0.008211 0.000570
12.04021 6.85001 10.95373 -0.001094 -0.006317 0.006819
3.37815 8.48454 1.83591 -0.000573 -0.009849 -0.007811
6.18390 2.13486 8.82944 -0.002215 -0.000872 0.001774
8.38105 7.42189 12.36807 -0.007032 0.000311 0.000923
13.35772 12.98275 4.39572 0.002253 0.004065 -0.005066
12.28025 1.01826 10.90423 -0.007633 0.004736 0.001870
6.70614 5.61241 4.90140 0.002256 -0.004432 -0.006503
3.74139 9.65903 9.47642 -0.004557 0.003312 -0.000160
12.03603 5.01230 7.33846 -0.002724 0.002619 -0.009135
9.28342 10.55301 4.66629 -0.003255 -0.000125 0.003270
3.75275 11.08402 6.71787 0.006148 0.002896 0.004616
12.15493 4.83245 12.10948 0.011395 0.006946 0.004455
12.51192 8.95216 10.07707 -0.008033 0.003484 -0.011061
3.07921 6.23438 2.43847 0.002003 -0.003670 0.011956
3.30070 10.48794 0.61062 -0.006993 -0.006026 -0.009072
12.23100 11.45200 12.63805 0.001192 -0.001544 0.005384
7.75821 1.03232 10.18322 -0.007569 -0.003738 -0.002532
4.78898 3.80787 7.97442 0.008806 -0.000428 0.001715
9.74563 5.72507 13.28106 -0.007694 0.005304 0.000920
6.46753 8.39882 11.39955 0.004024 0.009356 0.001650
10.92469 2.74706 2.61405 -0.002471 0.005104 0.004262
11.91873 11.25168 5.04940 -0.005165 -0.005999 0.000114
1.50583 1.27294 4.57924 0.009224 0.004569 0.002791
10.30957 13.28690 10.30706 0.007936 0.007201 -0.001566
2.25087 3.71616 11.02179 0.003893 -0.005108 0.000419
1.23247 1.00759 10.83929 0.001323 0.003657 0.004710
4.69372 4.41357 5.11678 -0.013819 -0.005972 0.001600
8.16178 7.42799 4.87378 0.004217 0.008762 -0.002202
2.00472 8.08900 9.15108 -0.014091 -0.002454 -0.001079
5.91251 10.58742 9.39045 0.006511 0.003764 -0.005800
6.20064 1.42075 3.14798 0.004833 -0.003177 -0.005057
10.50852 5.63462 9.00795 -0.000384 0.006430 -0.008803
13.03788 4.87927 5.21181 0.004838 -0.002887 -0.000805
8.75500 10.85483 6.93517 -0.003881 0.004002 -0.003107
10.21688 9.66217 2.71447 -0.000180 0.000003 0.007927
1.33077 9.91252 11.92270 -0.006784 -0.002440 -0.009091
1.02328 5.26123 0.46365 0.008138 0.004545 0.005858
5.20556 10.35271 2.41441 0.005787 0.001366 -0.005122
5.36078 11.61602 4.54725 -0.004657 -0.004541 0.003474
2.19022 9.20130 6.18877 -0.003375 0.000160 -0.001142
2.04716 7.92632 4.05683 0.004416 0.005824 -0.003004
6.46323 11.55312 6.70306 0.005203 -0.004552 0.001844
7.51975 0.07665 7.71217 0.003199 -0.005858 -0.001813
3.60948 1.71325 8.49571 -0.004583 -0.000432 -0.000406
2.54570 13.13645 7.49204 0.012143 0.002780 0.002148
5.35747 6.17470 9.68705 0.009125 0.000021 0.003167
8.92730 3.28302 11.86021 -0.009885 0.002674 -0.000569
10.26605 7.67048 0.77627 0.005754 0.003148 0.014566
12.01311 9.40764 0.84554 -0.000539 0.001075 -0.004453
10.12253 11.46099 11.04101 0.002195 -0.007896 -0.008072
8.38093 9.71424 10.93828 0.002159 0.003656 -0.008277
1.21855 11.84484 0.10605 0.012640 0.001962 -0.002545
1.78156 12.53219 2.42802 -0.002458 -0.001667 -0.000040
11.04685 13.03913 3.24806 0.002448 -0.001357 0.000229
10.48763 12.25169 0.97389 0.003727 0.005562 -0.001383
1.47780 1.83456 7.60974 0.002999 -0.001803 0.006251
10.88854 12.19114 7.70584 0.004250 0.003439 -0.004425
9.80190 1.08822 11.93721 0.007619 -0.000436 0.005863
9.15576 1.86748 0.70760 0.004130 0.004564 -0.002573
13.28085 2.64967 1.64627 -0.007545 -0.000055 -0.003505
0.48143 1.85583 12.89018 0.006498 -0.005180 -0.000877
8.95807 4.04605 1.18332 -0.004255 0.001556 -0.004298
7.04626 5.22571 2.22859 -0.005238 0.004102 0.004686
8.48778 4.11814 6.12718 -0.000628 0.001248 -0.005489
10.38490 2.88135 5.07089 0.008862 -0.001594 0.001590
7.24504 9.08960 7.22268 0.001682 0.002770 -0.001801
3.12779 6.14151 7.16459 -0.011978 -0.001935 -0.000526
1.09408 10.13660 9.28460 0.004400 0.003396 -0.003602
13.40182 12.09510 9.93171 -0.011032 0.003669 -0.007770
3.59438 0.32046 11.54149 -0.010757 -0.003693 -0.006474
4.72837 11.67594 11.03431 -0.002906 -0.002879 -0.007428
13.22346 3.33273 11.21621 0.009098 -0.002326 -0.002252
11.50201 3.39489 9.42677 -0.002131 0.000380 0.000778
1.16686 5.00735 6.91961 -0.008211 -0.000499 -0.001972
2.90376 4.39843 8.57252 -0.007942 0.000922 -0.003343
11.80425 7.26349 3.71774 0.000326 -0.003361 -0.002412
9.71826 8.39662 8.21731 -0.003806 0.006550 0.001579
7.77036 10.62619 2.44467 0.003177 -0.000487 0.007649
6.34336 12.51805 1.72777 0.000203 0.002364 -0.002631
7.85541 1.40891 5.00701 0.001745 0.002777 0.001889
9.26060 12.98079 5.73344 0.000507 -0.010794 0.001761
4.00345 2.69230 3.04067 0.012226 -0.004630 -0.006935
2.83254 3.44071 0.96427 0.003155 0.004434 0.007934
5.87504 1.52786 12.05019 0.000009 -0.003373 0.003128
7.06521 0.84773 0.62155 -0.001317 -0.004230 -0.001108
11.25695 6.59796 10.34193 0.006706 -0.000335 0.008110
3.75421 2.86360 12.20096 -0.003002 -0.000771 0.007872
-----------------------------------------------------------------------------------
total drift: -0.020033 -0.051682 0.031562
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4911218290 eV
energy without entropy= -1428.5407859524 energy(sigma->0) = -1428.50767654
d Force = 0.3546011E-03[ 0.223E-03, 0.486E-03] d Energy = 0.3557583E-03-0.116E-05
d Force = 0.1006193E+00[ 0.100E+00, 0.101E+00] d Ewald = 0.1006196E+00-0.280E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000356 1 .order -0.000355 -0.000486 -0.000223
(g-gl).g = 0.154E-02 g.g = 0.168E-02 gl.gl = 0.165E-02
g(Force) = 0.168E-02 g(Stress)= 0.000E+00 ortho =-0.948E-05
gamma = 0.93273
trial = 0.29171
opt step = 0.53838 (harmonic = 0.53838) maximal distance =0.00125689
next E = -1428.491215 (d E = -0.00045)
--------------------------------------------------------------------------------------------------------
reached required accuracy - stopping structural energy minimisation
volume of typ 1: 8.6 %
volume of typ 2: 0.7 %
volume of typ 3: 1.7 %
volume of typ 4: 0.3 %
total charge
# of ion s p d tot
------------------------------------------
1 0.697 1.453 0.093 2.243
2 0.700 1.507 0.037 2.244
3 0.699 1.498 0.037 2.234
4 0.696 1.443 0.092 2.231
5 0.699 1.492 0.033 2.223
6 0.699 1.508 0.038 2.245
7 0.699 1.506 0.037 2.243
8 0.696 1.490 0.033 2.219
9 0.698 1.444 0.091 2.232
10 0.698 1.441 0.090 2.230
11 0.682 1.490 0.047 2.219
12 0.696 1.495 0.033 2.224
13 0.692 1.510 0.032 2.234
14 0.689 1.456 0.057 2.201
15 0.695 1.510 0.032 2.238
16 0.696 1.499 0.033 2.228
17 0.688 1.460 0.055 2.203
18 0.696 1.504 0.032 2.233
19 0.696 1.495 0.033 2.223
20 0.683 1.490 0.047 2.220
21 0.697 1.503 0.033 2.233
22 0.699 1.513 0.033 2.245
23 0.698 1.445 0.091 2.234
24 0.700 1.506 0.038 2.244
25 0.700 1.512 0.038 2.250
26 0.698 1.452 0.092 2.241
27 0.696 1.492 0.033 2.221
28 0.700 1.508 0.038 2.246
29 0.701 1.511 0.038 2.251
30 0.697 1.492 0.033 2.221
31 0.698 1.448 0.091 2.237
32 0.696 1.443 0.090 2.230
33 0.683 1.481 0.046 2.210
34 0.697 1.503 0.033 2.233
35 0.697 1.509 0.033 2.239
36 0.689 1.453 0.054 2.197
37 0.698 1.507 0.032 2.237
38 0.695 1.496 0.032 2.223
39 0.689 1.451 0.055 2.195
40 0.694 1.500 0.031 2.225
41 0.694 1.488 0.032 2.215
42 0.682 1.485 0.046 2.212
43 0.699 1.501 0.033 2.233
44 0.698 1.512 0.033 2.243
45 0.700 1.456 0.092 2.248
46 0.701 1.520 0.039 2.260
47 0.698 1.498 0.037 2.232
48 0.695 1.434 0.090 2.219
49 0.694 1.491 0.033 2.218
50 0.698 1.494 0.037 2.229
51 0.703 1.519 0.039 2.261
52 0.697 1.496 0.033 2.226
53 0.696 1.458 0.093 2.247
54 0.657 1.364 0.059 2.079
55 0.680 1.471 0.045 2.196
56 0.694 1.496 0.032 2.222
57 0.693 1.506 0.032 2.231
58 0.686 1.451 0.054 2.191
59 0.695 1.501 0.032 2.228
60 0.694 1.494 0.032 2.220
61 0.686 1.446 0.055 2.187
62 0.693 1.505 0.031 2.229
63 0.697 1.487 0.033 2.216
64 0.679 1.481 0.046 2.206
65 0.696 1.492 0.033 2.221
66 0.694 1.504 0.032 2.230
67 0.695 1.431 0.090 2.217
68 0.697 1.492 0.036 2.225
69 0.700 1.508 0.038 2.245
70 0.700 1.452 0.092 2.244
71 0.696 1.493 0.033 2.223
72 0.701 1.510 0.038 2.250
73 0.698 1.504 0.037 2.240
74 0.695 1.483 0.032 2.210
75 0.695 1.436 0.089 2.220
76 0.697 1.442 0.091 2.230
77 0.680 1.476 0.045 2.201
78 0.696 1.502 0.033 2.231
79 0.694 1.510 0.033 2.236
80 0.685 1.443 0.053 2.181
81 0.694 1.500 0.032 2.226
82 0.694 1.489 0.032 2.216
83 0.703 1.435 0.076 2.214
84 0.674 1.493 0.031 2.198
85 0.696 1.476 0.031 2.203
86 0.683 1.482 0.047 2.212
87 0.702 1.480 0.033 2.215
88 0.704 1.502 0.031 2.237
89 0.699 1.443 0.090 2.233
90 0.700 1.517 0.038 2.256
91 0.697 1.504 0.037 2.239
92 0.698 1.435 0.090 2.222
93 0.695 1.486 0.033 2.213
94 0.701 1.500 0.037 2.238
95 0.703 1.512 0.038 2.253
96 0.697 1.495 0.033 2.225
97 0.698 1.449 0.091 2.238
98 0.699 1.441 0.091 2.231
99 0.681 1.490 0.046 2.218
100 0.695 1.492 0.033 2.220
101 0.692 1.505 0.032 2.228
102 0.687 1.454 0.057 2.197
103 0.697 1.510 0.032 2.239
104 0.696 1.500 0.033 2.229
105 0.688 1.451 0.055 2.194
106 0.697 1.500 0.032 2.229
107 0.696 1.486 0.033 2.215
108 0.696 1.498 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 2.230 0.032 3.229
113 0.967 2.236 0.032 3.235
114 0.965 2.226 0.031 3.223
115 0.966 2.232 0.032 3.230
116 0.961 2.217 0.030 3.208
117 0.964 2.232 0.031 3.228
118 0.963 2.218 0.030 3.212
119 0.966 2.226 0.031 3.223
120 0.965 2.242 0.033 3.240
121 1.244 2.932 0.022 4.198
122 1.277 2.880 0.023 4.180
123 1.276 2.877 0.023 4.177
124 1.279 2.871 0.024 4.174
125 1.278 2.875 0.024 4.177
126 1.248 2.912 0.021 4.181
127 1.282 2.869 0.025 4.175
128 1.278 2.882 0.024 4.184
129 1.280 2.877 0.024 4.181
130 1.279 2.874 0.024 4.176
131 1.245 2.922 0.021 4.188
132 1.276 2.887 0.023 4.186
133 1.280 2.869 0.024 4.174
134 1.277 2.885 0.023 4.185
135 1.278 2.867 0.022 4.167
136 1.250 2.901 0.019 4.170
137 1.281 2.870 0.025 4.176
138 1.276 2.886 0.023 4.186
139 1.276 2.879 0.023 4.179
140 1.281 2.875 0.024 4.180
141 1.247 2.925 0.022 4.194
142 1.273 2.888 0.023 4.185
143 1.281 2.870 0.024 4.175
144 1.276 2.879 0.023 4.178
145 1.280 2.880 0.024 4.184
146 0.162 0.002 0.000 0.165
147 0.162 0.002 0.000 0.164
148 0.165 0.002 0.000 0.167
149 0.164 0.002 0.000 0.166
150 0.164 0.002 0.000 0.167
151 0.165 0.002 0.000 0.167
152 0.164 0.002 0.000 0.166
153 0.164 0.002 0.000 0.166
154 0.166 0.002 0.000 0.168
155 0.165 0.002 0.000 0.167
156 0.163 0.002 0.000 0.165
157 0.161 0.002 0.000 0.164
158 0.165 0.002 0.000 0.167
159 0.165 0.002 0.000 0.167
160 0.161 0.002 0.000 0.164
161 0.163 0.002 0.000 0.166
162 0.163 0.002 0.000 0.165
163 0.163 0.002 0.000 0.166
164 0.165 0.002 0.000 0.168
165 0.164 0.002 0.000 0.166
166 0.163 0.002 0.000 0.165
167 0.161 0.002 0.000 0.163
168 0.162 0.002 0.000 0.165
169 0.165 0.002 0.000 0.167
170 0.163 0.002 0.000 0.166
171 0.164 0.002 0.000 0.166
172 0.164 0.002 0.000 0.166
173 0.164 0.002 0.000 0.166
174 0.165 0.002 0.000 0.167
175 0.164 0.002 0.000 0.166
176 0.162 0.002 0.000 0.164
177 0.164 0.002 0.000 0.166
178 0.163 0.002 0.000 0.166
179 0.167 0.002 0.000 0.169
180 0.163 0.002 0.000 0.166
181 0.164 0.002 0.000 0.166
182 0.159 0.002 0.000 0.161
183 0.163 0.002 0.000 0.166
184 0.164 0.002 0.000 0.166
185 0.162 0.002 0.000 0.164
186 0.162 0.002 0.000 0.164
187 0.162 0.002 0.000 0.164
188 0.164 0.002 0.000 0.166
189 0.164 0.002 0.000 0.166
190 0.164 0.002 0.000 0.167
191 0.165 0.002 0.000 0.168
192 0.162 0.002 0.000 0.164
193 0.165 0.002 0.000 0.168
194 0.166 0.002 0.000 0.169
195 0.165 0.002 0.000 0.168
196 0.152 0.004 0.000 0.157
197 0.164 0.002 0.000 0.166
--------------------------------------------------
tot 126.35 257.75 6.08 390.17
total amount of memory used by VASP MPI-rank0 689752. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25709. kBytes
fftplans : 94700. kBytes
grid : 213561. kBytes
one-center: 605. kBytes
wavefun : 325177. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 2621.726
User time (sec): 2618.122
System time (sec): 3.604
Elapsed time (sec): 2621.389
Maximum memory used (kb): 1506080.
Average memory used (kb): N/A
Minor page faults: 864491
Major page faults: 0
Voluntary context switches: 26228