./Stage_1/unstrained OUTCAR.out output for 746: MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-4)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 23:08:59
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-4)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.75 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: MT amorphous(poly(oxydiphenylene_pyrome
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.935 0.445 0.881- 122 1.22 111 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 1.40 3 1.50
5 0.097 0.661 0.915- 146 1.09 6 1.39 3 1.39
6 0.157 0.630 0.993- 5 1.39 7 1.40 10 1.48
7 0.152 0.535 0.034- 8 1.39 6 1.40 9 1.49
8 0.084 0.464 0.001- 147 1.09 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 22 1.39 18 1.39
18 0.435 0.918 0.523- 152 1.09 17 1.39 19 1.39
19 0.478 0.002 0.566- 153 1.09 18 1.39 20 1.40
20 0.418 0.077 0.605- 19 1.40 21 1.40 113 1.42
21 0.314 0.070 0.599- 154 1.09 22 1.38 20 1.40
22 0.272 0.987 0.557- 155 1.09 21 1.38 17 1.39
23 0.533 0.153 0.731- 127 1.22 113 1.42 24 1.49
24 0.542 0.255 0.773- 30 1.39 25 1.40 23 1.49
25 0.471 0.315 0.728- 27 1.39 24 1.40 26 1.48
26 0.420 0.256 0.651- 128 1.22 113 1.41 25 1.48
27 0.455 0.414 0.754- 156 1.09 28 1.39 25 1.39
28 0.520 0.450 0.826- 27 1.39 29 1.40 32 1.49
29 0.593 0.390 0.869- 30 1.39 28 1.40 31 1.48
30 0.606 0.290 0.846- 157 1.09 29 1.39 24 1.39
31 0.656 0.453 0.933- 129 1.22 114 1.42 29 1.48
32 0.534 0.553 0.862- 130 1.22 114 1.42 28 1.49
33 0.688 0.636 0.932- 34 1.40 38 1.40 114 1.43
34 0.762 0.631 0.004- 158 1.08 35 1.39 33 1.40
35 0.836 0.703 0.006- 159 1.09 34 1.39 36 1.39
36 0.833 0.782 0.939- 35 1.39 37 1.39 126 1.40
37 0.756 0.790 0.870- 160 1.09 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 44 1.40 40 1.40
40 0.033 0.899 0.059- 162 1.09 39 1.40 41 1.40
41 0.057 0.928 0.156- 163 1.09 42 1.40 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 1.22 115 1.42 47 1.51
49 0.045 0.087 0.567- 166 1.09 47 1.39 50 1.40
50 0.989 0.072 0.652- 51 1.39 49 1.40 54 1.52
51 0.902 0.015 0.651- 52 1.39 50 1.39 53 1.47
52 0.875 0.957 0.570- 167 1.09 46 1.39 51 1.39
53 0.851 0.023 0.747- 134 1.23 116 1.40 51 1.47
54 0.004 0.111 0.757- 136 1.43 116 1.49 50 1.52 84 1.58
55 0.885 0.109 0.907- 56 1.41 60 1.41 116 1.43
56 0.785 0.110 0.937- 168 1.09 57 1.39 55 1.41
57 0.758 0.143 0.031- 169 1.09 56 1.39 58 1.40
58 0.830 0.178 0.097- 131 1.39 57 1.40 59 1.40
59 0.930 0.175 0.069- 170 1.09 60 1.39 58 1.40
60 0.958 0.141 0.976- 171 1.09 59 1.39 55 1.41
61 0.727 0.251 0.227- 131 1.38 62 1.40 66 1.40
62 0.656 0.299 0.168- 172 1.09 63 1.40 61 1.40
63 0.577 0.350 0.212- 173 1.09 64 1.39 62 1.40
64 0.567 0.353 0.315- 63 1.39 65 1.40 117 1.43
65 0.638 0.304 0.374- 174 1.09 66 1.39 64 1.40
66 0.716 0.253 0.331- 175 1.09 65 1.39 61 1.40
67 0.402 0.399 0.401- 137 1.21 117 1.43 68 1.51
68 0.381 0.484 0.472- 74 1.40 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 1.40 76 1.48
73 0.309 0.585 0.596- 72 1.40 74 1.40 75 1.49
74 0.300 0.503 0.533- 177 1.09 68 1.40 73 1.40
75 0.235 0.631 0.664- 139 1.23 118 1.42 73 1.49
76 0.381 0.724 0.672- 140 1.22 118 1.43 72 1.48
77 0.227 0.801 0.744- 78 1.40 82 1.41 118 1.43
78 0.126 0.812 0.723- 178 1.09 79 1.39 77 1.40
79 0.076 0.899 0.750- 179 1.08 78 1.39 80 1.40
80 0.129 0.979 0.790- 79 1.40 136 1.40 81 1.40
81 0.227 0.965 0.818- 180 1.09 82 1.39 80 1.40
82 0.276 0.876 0.797- 181 1.09 81 1.39 77 1.41
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 1.42 87 1.45
87 0.067 0.336 0.584- 184 1.09 88 1.35 86 1.45
88 0.138 0.311 0.650- 185 1.09 87 1.35 83 1.45
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 1.48
92 0.913 0.406 0.445- 143 1.22 119 1.44 91 1.48
93 0.846 0.560 0.348- 186 1.09 94 1.39 91 1.39
94 0.789 0.645 0.364- 93 1.39 95 1.40 98 1.49
95 0.751 0.669 0.457- 96 1.39 94 1.40 97 1.47
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 1.47
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 1.09 101 1.40 99 1.40
101 0.522 0.939 0.192- 189 1.09 100 1.40 102 1.40
102 0.522 0.027 0.248- 141 1.37 103 1.40 101 1.40
103 0.584 0.037 0.330- 190 1.09 104 1.38 102 1.40
104 0.643 0.958 0.360- 191 1.09 103 1.38 99 1.40
105 0.414 0.128 0.144- 141 1.38 110 1.40 106 1.40
106 0.326 0.182 0.152- 192 1.09 107 1.39 105 1.40
107 0.279 0.213 0.066- 193 1.09 106 1.39 108 1.40
108 0.318 0.189 0.972- 197 1.09 109 1.39 107 1.40
109 0.406 0.135 0.966- 194 1.09 110 1.39 108 1.39
110 0.455 0.105 0.052- 195 1.09 109 1.39 105 1.40
111 0.895 0.511 0.813- 196 1.02 1 1.39 4 1.40
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 23 1.42 20 1.42
114 0.624 0.552 0.918- 32 1.42 31 1.42 33 1.43
115 0.994 0.966 0.326- 45 1.41 48 1.42 42 1.43
116 0.912 0.078 0.809- 53 1.40 55 1.43 54 1.49
117 0.499 0.418 0.363- 70 1.40 67 1.43 64 1.43
118 0.280 0.718 0.704- 75 1.42 76 1.43 77 1.43
119 0.894 0.374 0.545- 89 1.41 86 1.42 92 1.44
120 0.691 0.785 0.346- 97 1.40 99 1.42 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 1.40
127 0.576 0.078 0.756- 23 1.22
128 0.356 0.284 0.592- 26 1.22
129 0.725 0.426 0.986- 31 1.22
130 0.481 0.625 0.846- 32 1.22
131 0.812 0.206 0.194- 61 1.38 58 1.39
132 0.887 0.838 0.375- 45 1.22
133 0.112 0.094 0.340- 48 1.22
134 0.768 0.988 0.765- 53 1.23
135 0.167 0.276 0.819- 83 1.24
136 0.092 0.075 0.805- 80 1.40 54 1.43
137 0.350 0.329 0.380- 67 1.21
138 0.607 0.553 0.362- 70 1.22
139 0.151 0.601 0.679- 75 1.23
140 0.441 0.787 0.697- 76 1.22
141 0.460 0.107 0.234- 102 1.37 105 1.38
142 0.781 0.421 0.669- 89 1.23
143 0.969 0.364 0.387- 92 1.22
144 0.652 0.808 0.515- 97 1.23
145 0.760 0.719 0.202- 98 1.22
146 0.100 0.736 0.885- 5 1.09
147 0.077 0.391 0.035- 8 1.09
148 0.388 0.769 0.179- 12 1.09
149 0.400 0.863 0.337- 13 1.09
150 0.165 0.684 0.460- 15 1.09
151 0.154 0.589 0.301- 16 1.09
152 0.482 0.859 0.497- 18 1.09
153 0.558 0.007 0.572- 19 1.09
154 0.268 0.128 0.631- 21 1.09
155 0.192 0.976 0.556- 22 1.09
156 0.399 0.460 0.719- 27 1.09
157 0.664 0.245 0.880- 30 1.09
158 0.764 0.571 0.058- 34 1.08
159 0.893 0.700 0.063- 35 1.09
160 0.753 0.853 0.820- 37 1.09
161 0.624 0.723 0.812- 38 1.09
162 0.093 0.879 0.008- 40 1.09
163 0.134 0.931 0.180- 41 1.09
164 0.822 0.970 0.241- 43 1.09
165 0.781 0.911 0.073- 44 1.09
166 0.110 0.136 0.565- 49 1.09
167 0.811 0.907 0.572- 52 1.09
168 0.728 0.083 0.886- 56 1.09
169 0.680 0.140 0.053- 57 1.09
170 0.986 0.199 0.122- 59 1.09
171 0.036 0.138 0.957- 60 1.09
172 0.666 0.302 0.088- 62 1.09
173 0.524 0.389 0.165- 63 1.09
174 0.631 0.307 0.455- 65 1.09
175 0.772 0.215 0.377- 66 1.09
176 0.539 0.676 0.536- 71 1.09
177 0.234 0.457 0.532- 74 1.09
178 0.083 0.753 0.689- 78 1.09
179 0.997 0.901 0.738- 79 1.08
180 0.267 0.024 0.857- 81 1.09
181 0.353 0.867 0.819- 82 1.09
182 0.982 0.250 0.833- 84 1.10
183 0.854 0.254 0.699- 85 1.09
184 0.088 0.372 0.514- 87 1.09
185 0.216 0.327 0.637- 88 1.09
186 0.878 0.541 0.276- 93 1.09
187 0.723 0.625 0.610- 96 1.09
188 0.579 0.790 0.182- 100 1.09
189 0.473 0.931 0.128- 101 1.09
190 0.583 0.106 0.372- 103 1.09
191 0.690 0.965 0.425- 104 1.09
192 0.297 0.201 0.226- 106 1.09
193 0.210 0.256 0.071- 107 1.09
194 0.437 0.114 0.895- 109 1.09
195 0.525 0.064 0.046- 110 1.09
196 0.837 0.492 0.768- 111 1.02
197 0.279 0.214 0.906- 108 1.09
LATTYP: Found a simple cubic cell.
ALAT = 13.4707392100
Lattice vectors:
A1 = ( 13.4707392100, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 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
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 2444.4113
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.470739210 13.470739210 0.074234976 0.074234976 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)
0.074234976 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.074234976 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 1.000000000
Length of vectors
0.074234976 0.074234976 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= 448
number of dos NEDOS = 301 number of ions NIONS = 197
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 343000
max r-space proj IRMAX = 2682 max aug-charges IRDMAX= 2020
dimension x,y,z NGX = 70 NGY = 70 NGZ = 70
dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 140
support grid NGXF= 140 NGYF= 140 NGZF= 140
ions per type = 110 10 25 52
NGX,Y,Z is equivalent to a cutoff of 8.64, 8.64, 8.64 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.28, 17.28, 17.28 a.u.
SYSTEM = MT amorphous(poly(oxydiphenylene_pyrome
POSCAR = MT amorphous(poly(oxydiphenylene_pyrome
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 21.97 21.97 21.97*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.415E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 14.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 5.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.75 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 692.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.41 83.73
Fermi-wavevector in a.u.,A,eV,Ry = 1.074943 2.031348 15.721565 1.155502
Thomas-Fermi vector in A = 2.210786
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 102
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.41
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.470739210 13.470739210 0.074234976 0.074234976 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):
12.60088589 5.99171933 11.86718902
0.29685293 6.68924431 12.46502648
0.38449342 7.96367983 11.88703788
12.77468524 8.08001677 10.85657604
1.30759630 8.90636149 12.32485967
2.11928903 8.48970007 13.37293733
2.04546924 7.20559176 0.46093556
1.13761794 6.25386329 0.01318206
2.89767374 7.17246896 1.67678158
3.01492494 9.31821452 0.74383523
3.65981085 9.06625889 3.11001058
4.59311701 10.09097951 3.25145684
4.67749152 10.80283574 4.44917919
3.82322546 10.46801243 5.49790480
2.89482737 9.42778322 5.36421660
2.81315846 8.72765583 4.17481405
4.46542814 12.27002002 7.01650245
5.85352585 12.37210182 7.04730936
6.43538028 0.03126154 7.61993970
5.62536951 1.03882380 8.14626614
4.23256162 0.94366556 8.07082905
3.65800510 13.29235093 7.50210590
7.18153504 2.06214104 9.84169957
7.29914617 3.43136826 10.41421946
6.33814094 4.24487738 9.80580396
5.65280981 3.44869783 8.76532904
6.13258393 5.57501468 10.15986334
7.00671569 6.05770359 11.12542519
7.98763687 5.25171478 11.70885071
8.15870852 3.90775866 11.39772203
8.84091552 6.10533438 12.56283887
7.19903326 7.45025069 11.61068324
9.26140814 8.56329126 12.55476585
10.26621362 8.50360498 0.05636966
11.25680692 9.47612365 0.08510746
11.22548813 10.53096497 12.64710386
10.18868695 10.63594351 11.72044134
9.20802657 9.65085584 11.66817339
12.58082379 11.97290482 0.42459272
0.44958781 12.10537836 0.79951316
0.76811421 12.50277688 2.10376050
13.20824354 12.80131783 2.99612288
11.87398190 12.77594785 2.56659085
11.55496759 12.34797384 1.29434110
12.55744235 12.31817899 5.29059915
12.61066067 13.03243692 6.57084891
0.19311652 0.48252821 6.50555179
0.67483783 0.53567135 5.08031754
0.61227419 1.17342599 7.63951996
13.31585144 0.96687632 8.78926385
12.15272140 0.20221344 8.76505343
11.78704674 12.89052591 7.67608831
11.45874287 0.30716464 10.06024575
0.04728229 1.49321528 10.20317595
11.92442120 1.47420523 12.21789069
10.57499327 1.48702709 12.61600747
10.21070569 1.93088727 0.41533872
11.18267650 2.39532172 1.30266251
12.52741689 2.36334663 0.92721186
12.89972441 1.89423743 13.14163221
9.78822518 3.38492950 3.06364092
8.84048297 4.02927187 2.26116447
7.77335162 4.71052164 2.85309246
7.64395628 4.75248057 4.23975675
8.58806974 4.09170780 5.03888168
9.64904658 3.40666629 4.45946545
5.40973005 5.37812097 5.40599206
5.13503919 6.51901256 6.35426475
6.24481095 7.37251105 6.34454345
7.18741353 6.88409640 5.31521221
6.39233279 8.45202242 7.21232322
5.32319928 8.65972923 8.07213801
4.16913950 7.87472904 8.03306249
4.04282411 6.77172942 7.18530401
3.16714577 8.49952900 8.94244866
5.12582224 9.75900890 9.04770968
3.06287215 10.78999529 10.01709883
1.69902392 10.94407037 9.74562747
1.02967596 12.11320836 10.09716594
1.73322788 13.19317207 10.63735754
3.06319989 12.99658805 11.02450928
3.72087964 11.79972055 10.74122071
1.49179452 3.64633836 10.05645777
0.09225988 3.06792529 10.20732210
12.56743428 3.59420943 9.21884236
12.96617691 4.30783800 8.14055791
0.90449615 4.53237879 7.86402896
1.85986751 4.18866816 8.75776334
11.07764137 5.87173196 7.92908051
10.87064582 6.99731082 7.01359021
11.51626211 6.71159887 5.80154577
12.30418909 5.46765087 5.98958099
11.39230599 7.53730049 4.68680802
10.63389462 8.68395729 4.90187416
10.11100982 9.01623732 6.15366133
10.18844192 8.18026143 7.25524059
9.33510683 10.26439426 6.02884550
10.10095850 9.66724811 3.92302882
8.61652978 11.69579272 4.14608433
7.82207825 11.58330410 3.00083185
7.02691830 12.65368459 2.59011979
7.02994086 0.36928550 3.33833408
7.86964464 0.49539048 4.45039587
8.66391849 12.90630985 4.84966858
5.58261541 1.72967646 1.94374186
4.39382833 2.45712614 2.04886347
3.75254759 2.86836707 0.88328593
4.27862872 2.55007465 13.09826896
5.46324647 1.81813786 13.01780379
6.13492636 1.41461594 0.70034548
12.06147627 6.88478583 10.95117983
3.39801916 8.49087055 1.83582642
6.18641381 2.14905640 8.83306544
8.40241440 7.44252320 12.36163681
13.38888359 13.01549450 4.39476926
12.28272993 1.05335402 10.90322871
6.71999410 5.63168190 4.89651887
3.76799355 9.66691417 9.48125734
12.04685702 5.03683117 7.33593948
9.31070095 10.57769415 4.66618391
3.78386477 11.09560407 6.71818148
12.17561277 4.86999458 12.11307257
12.53088425 8.98681319 10.07298866
3.09913349 6.24039740 2.44023343
3.32302701 10.49137379 0.60504283
12.25522672 11.47539364 12.64034815
7.76501148 1.04742918 10.18172676
4.79669611 3.82512888 7.97629895
9.75992814 5.74385463 13.28003126
6.48500864 8.41949691 11.40159635
10.93588030 2.76965120 2.61571083
11.94757579 11.28493706 5.04961611
1.50288781 1.27271490 4.57719365
10.35003853 13.31369706 10.31122704
2.25370680 3.71984239 11.02690720
1.23347504 1.01202821 10.84063490
4.71059721 4.42900259 5.11842694
8.18199552 7.44277093 4.87355018
2.02789451 8.09953385 9.15334183
5.93928610 10.59784032 9.38857031
6.20105422 1.44082474 3.14706023
10.52359634 5.66549130 9.00764892
13.05650334 4.90574579 5.21323629
8.77913830 10.88226312 6.93374443
10.24216606 9.68591047 2.71521877
1.34974274 9.91419680 11.91771506
1.04211053 5.26728669 0.46651999
5.22888808 10.36221028 2.41143582
5.38473604 11.62480475 4.54437273
2.21678485 9.21017663 6.18982393
2.07313424 7.93630123 4.05897283
6.49694722 11.56629998 6.70104737
7.51922465 0.08813527 7.70619810
3.60865882 1.72597039 8.49652866
2.58066562 13.14921476 7.49494754
5.36955425 6.19316952 9.68913846
8.93786281 3.29966148 11.85770790
10.28897997 7.69382940 0.77761728
12.03259770 9.43124655 0.84809915
10.14413599 11.48546706 11.04183817
8.40450182 9.74075861 10.93819700
1.24668768 11.84665867 0.10271156
1.81023633 12.53621718 2.42270059
11.07642362 13.06754988 3.24959680
10.51539185 12.27780126 0.97741003
1.47576205 1.83591870 7.60854871
10.92412802 12.22248340 7.70729597
9.80840960 1.11517016 11.93892474
9.16330169 1.89177835 0.71200131
13.28605214 2.68214568 1.64338533
0.48647258 1.85705873 12.88591421
8.97141384 4.06759882 1.18318190
7.05622079 5.24572367 2.22872383
8.49854213 4.13961191 6.12658918
10.39785143 2.90202533 5.07191800
7.26621197 9.10298107 7.22053188
3.14809734 6.15359519 7.16738106
1.12422762 10.14304593 9.28799386
13.43120731 12.13555349 9.93700357
3.59162587 0.32800199 11.54011610
4.76069165 11.68149865 11.03310819
13.22925169 3.36674185 11.21656875
11.51042457 3.42694339 9.42174766
1.17891882 5.01049116 6.92319104
2.91257211 4.40481210 8.57956041
11.82789379 7.28842643 3.71887586
9.73711787 8.42552615 8.21665883
7.80178067 10.64479312 2.44746466
6.37133675 12.53900751 1.72803882
7.85469280 1.43119087 5.00455783
9.29478136 13.00111556 5.73100395
4.00477479 2.70374332 3.03765492
2.83211152 3.44900483 0.96009191
5.88195921 1.54118916 12.04994788
7.07144246 0.86388336 0.62324113
11.27683198 6.63278602 10.34205590
3.76067651 2.87672431 12.19886084
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44299
maximum and minimum number of plane-waves per node : 44299 44299
maximum number of plane-waves: 44299
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 226726. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25709. kBytes
fftplans : 24743. kBytes
grid : 63739. kBytes
one-center: 605. kBytes
wavefun : 81930. 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 2567
Maximum index for augmentation-charges 457 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.132
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.3936897E+04 (-0.2893577E+05)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = -6724.49831226
-Hartree energ DENC = -20333.53003633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.35658820
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.00834901
eigenvalues EBANDS = -2527.97324780
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3936.89735430 eV
energy without entropy = 3936.88900529 energy(sigma->0) = 3936.89457130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.4989620E+04 (-0.4802991E+04)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = -6724.49831226
-Hartree energ DENC = -20333.53003633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.35658820
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.03570910
eigenvalues EBANDS = -7517.62018356
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1052.72222137 eV
energy without entropy = -1052.75793047 energy(sigma->0) = -1052.73412441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.4738553E+03 (-0.4687407E+03)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = -6724.49831226
-Hartree energ DENC = -20333.53003633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.35658820
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06334189
eigenvalues EBANDS = -7991.50315997
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1526.57756499 eV
energy without entropy = -1526.64090688 energy(sigma->0) = -1526.59867896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.1214380E+02 (-0.1209131E+02)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = -6724.49831226
-Hartree energ DENC = -20333.53003633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.35658820
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06406235
eigenvalues EBANDS = -8003.64767997
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1538.72136454 eV
energy without entropy = -1538.78542689 energy(sigma->0) = -1538.74271866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.3877954E+00 (-0.3871627E+00)
number of electron 692.0000044 magnetization
augmentation part 33.0567778 magnetization
Broyden mixing:
rms(total) = 0.62719E+01 rms(broyden)= 0.62648E+01
rms(prec ) = 0.72552E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = -6724.49831226
-Hartree energ DENC = -20333.53003633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2458.35658820
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06408936
eigenvalues EBANDS = -8004.03550242
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1539.10915998 eV
energy without entropy = -1539.17324934 energy(sigma->0) = -1539.13052310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.9071901E+02 (-0.1735773E+02)
number of electron 692.0000049 magnetization
augmentation part 29.8590586 magnetization
Broyden mixing:
rms(total) = 0.34147E+01 rms(broyden)= 0.34131E+01
rms(prec ) = 0.37886E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3842
1.3842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = -6724.49831226
-Hartree energ DENC = -21282.61874870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2515.47573022
PAW double counting = 36242.23956893 -36376.65454247
entropy T*S EENTRO = 0.05642740
eigenvalues EBANDS = -7006.89717393
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.39014604 eV
energy without entropy = -1448.44657344 energy(sigma->0) = -1448.40895517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.1799782E+02 (-0.4837519E+01)
number of electron 692.0000045 magnetization
augmentation part 29.9740078 magnetization
Broyden mixing:
rms(total) = 0.15952E+01 rms(broyden)= 0.15948E+01
rms(prec ) = 0.17143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5408
0.9730 2.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = -6724.49831226
-Hartree energ DENC = -21816.09816357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2545.82521957
PAW double counting = 50561.57958210 -50699.52303073
entropy T*S EENTRO = 0.05377685
eigenvalues EBANDS = -6482.23830252
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1430.39232578 eV
energy without entropy = -1430.44610263 energy(sigma->0) = -1430.41025140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1800761E+01 (-0.1058636E+01)
number of electron 692.0000043 magnetization
augmentation part 29.6195857 magnetization
Broyden mixing:
rms(total) = 0.58299E+00 rms(broyden)= 0.58269E+00
rms(prec ) = 0.62920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5589
2.3693 0.9592 1.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = -6724.49831226
-Hartree energ DENC = -22093.72533470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2563.75366174
PAW double counting = 61506.66402502 -61646.87695737
entropy T*S EENTRO = 0.05154586
eigenvalues EBANDS = -6218.46709740
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.59156434 eV
energy without entropy = -1428.64311019 energy(sigma->0) = -1428.60874629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.5111249E-01 (-0.1299145E+00)
number of electron 692.0000043 magnetization
augmentation part 29.4106108 magnetization
Broyden mixing:
rms(total) = 0.19760E+00 rms(broyden)= 0.19730E+00
rms(prec ) = 0.23309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4796
2.3652 0.9293 0.9293 1.6947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = -6724.49831226
-Hartree energ DENC = -22137.12941852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.17178158
PAW double counting = 65281.28071852 -65420.88041592
entropy T*S EENTRO = 0.05597583
eigenvalues EBANDS = -6179.04768585
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.54045184 eV
energy without entropy = -1428.59642767 energy(sigma->0) = -1428.55911045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.2936138E-02 (-0.3437030E-01)
number of electron 692.0000043 magnetization
augmentation part 29.5057016 magnetization
Broyden mixing:
rms(total) = 0.69918E-01 rms(broyden)= 0.69780E-01
rms(prec ) = 0.97561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
2.3111 1.7511 0.9273 0.9744 0.9744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = -6724.49831226
-Hartree energ DENC = -22132.91776302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.76190973
PAW double counting = 65819.65870306 -65958.63580895
entropy T*S EENTRO = 0.05194789
eigenvalues EBANDS = -6183.46509694
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.53751571 eV
energy without entropy = -1428.58946359 energy(sigma->0) = -1428.55483167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.6633872E-02 (-0.7985109E-02)
number of electron 692.0000043 magnetization
augmentation part 29.5279675 magnetization
Broyden mixing:
rms(total) = 0.39964E-01 rms(broyden)= 0.39884E-01
rms(prec ) = 0.63173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3212
2.2657 1.8343 1.2036 0.9076 0.9076 0.8087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = -6724.49831226
-Hartree energ DENC = -22136.64823321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2566.82137565
PAW double counting = 65818.22893979 -65957.12864617
entropy T*S EENTRO = 0.05356762
eigenvalues EBANDS = -6179.87974578
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.54414958 eV
energy without entropy = -1428.59771720 energy(sigma->0) = -1428.56200545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.9153152E-03 (-0.1108804E-02)
number of electron 692.0000043 magnetization
augmentation part 29.5171782 magnetization
Broyden mixing:
rms(total) = 0.23131E-01 rms(broyden)= 0.23107E-01
rms(prec ) = 0.40348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3796
2.2905 2.2905 1.2520 1.2520 0.9562 0.9562 0.6593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = -6724.49831226
-Hartree energ DENC = -22142.66575865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.06752737
PAW double counting = 65797.40744641 -65936.29480092
entropy T*S EENTRO = 0.05188496
eigenvalues EBANDS = -6174.11995659
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.54506489 eV
energy without entropy = -1428.59694985 energy(sigma->0) = -1428.56235988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.9264424E-03 (-0.6231259E-03)
number of electron 692.0000043 magnetization
augmentation part 29.5140399 magnetization
Broyden mixing:
rms(total) = 0.11110E-01 rms(broyden)= 0.11097E-01
rms(prec ) = 0.20648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4202
2.5346 2.5346 1.5338 0.9751 0.9751 1.0832 1.0832 0.6422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = -6724.49831226
-Hartree energ DENC = -22149.78836331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.32442065
PAW double counting = 65787.89602981 -65926.73275161
entropy T*S EENTRO = 0.05184949
eigenvalues EBANDS = -6167.30391600
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.54413845 eV
energy without entropy = -1428.59598794 energy(sigma->0) = -1428.56142161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1653132E-02 (-0.3287284E-03)
number of electron 692.0000043 magnetization
augmentation part 29.5130690 magnetization
Broyden mixing:
rms(total) = 0.67538E-02 rms(broyden)= 0.67444E-02
rms(prec ) = 0.10722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4520
2.9558 2.5433 1.6157 1.1881 1.1881 0.9818 0.9818 0.9717 0.6417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = -6724.49831226
-Hartree energ DENC = -22153.91394677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.46908259
PAW double counting = 65759.46225617 -65898.29435301
entropy T*S EENTRO = 0.05129286
eigenvalues EBANDS = -6163.32540967
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.54248532 eV
energy without entropy = -1428.59377818 energy(sigma->0) = -1428.55958294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.5182725E-03 (-0.1417631E-03)
number of electron 692.0000043 magnetization
augmentation part 29.5132795 magnetization
Broyden mixing:
rms(total) = 0.41699E-02 rms(broyden)= 0.41625E-02
rms(prec ) = 0.63646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
3.4170 2.4275 1.7810 1.3543 1.0231 1.0231 1.0567 0.9632 0.9632 0.6440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = -6724.49831226
-Hartree energ DENC = -22154.90990511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.49305224
PAW double counting = 65736.48759450 -65875.32194368
entropy T*S EENTRO = 0.05092058
eigenvalues EBANDS = -6162.35027809
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.54196705 eV
energy without entropy = -1428.59288762 energy(sigma->0) = -1428.55894057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1742222E-03 (-0.2276009E-04)
number of electron 692.0000043 magnetization
augmentation part 29.5123536 magnetization
Broyden mixing:
rms(total) = 0.24870E-02 rms(broyden)= 0.24846E-02
rms(prec ) = 0.40506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4903
3.7405 2.3588 2.1102 1.4405 1.0864 1.0864 1.0083 1.0083 0.9549 0.9549
0.6447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = -6724.49831226
-Hartree energ DENC = -22155.46575368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.50992122
PAW double counting = 65734.79450686 -65873.63031700
entropy T*S EENTRO = 0.05074581
eigenvalues EBANDS = -6161.80948855
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.54179282 eV
energy without entropy = -1428.59253863 energy(sigma->0) = -1428.55870809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.7573614E-04 (-0.3791842E-05)
number of electron 692.0000043 magnetization
augmentation part 29.5122658 magnetization
Broyden mixing:
rms(total) = 0.12595E-02 rms(broyden)= 0.12580E-02
rms(prec ) = 0.24374E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5506
4.0986 2.4930 2.4930 1.5126 1.5126 0.9705 0.9705 0.6452 0.9419 0.9419
1.0139 1.0139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = -6724.49831226
-Hartree energ DENC = -22155.49939337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.50313483
PAW double counting = 65733.34135333 -65872.17786465
entropy T*S EENTRO = 0.05043342
eigenvalues EBANDS = -6161.76797317
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.54171709 eV
energy without entropy = -1428.59215051 energy(sigma->0) = -1428.55852823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.3514256E-04 (-0.2322993E-05)
number of electron 692.0000043 magnetization
augmentation part 29.5123203 magnetization
Broyden mixing:
rms(total) = 0.73776E-03 rms(broyden)= 0.73638E-03
rms(prec ) = 0.15254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5953
4.5715 2.8106 2.4330 1.7597 1.4339 1.1334 1.1334 0.9667 0.9667 0.6455
0.9581 0.9581 0.9684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = -6724.49831226
-Hartree energ DENC = -22155.42257719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.49282105
PAW double counting = 65733.95388161 -65872.79003596
entropy T*S EENTRO = 0.05012678
eigenvalues EBANDS = -6161.83449075
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.54168195 eV
energy without entropy = -1428.59180873 energy(sigma->0) = -1428.55839087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1411293E-04 (-0.3913580E-05)
number of electron 692.0000043 magnetization
augmentation part 29.5126061 magnetization
Broyden mixing:
rms(total) = 0.58866E-03 rms(broyden)= 0.58720E-03
rms(prec ) = 0.10980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
4.6679 2.9251 2.4566 1.7856 1.4082 1.1679 1.1679 0.9617 0.9617 0.6454
0.9512 0.9512 0.8808 0.8808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = -6724.49831226
-Hartree energ DENC = -22155.30034068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.48438593
PAW double counting = 65734.77299420 -65873.60846271
entropy T*S EENTRO = 0.04982006
eigenvalues EBANDS = -6161.94865714
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.54166783 eV
energy without entropy = -1428.59148789 energy(sigma->0) = -1428.55827452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.4940986E-05 (-0.2078079E-05)
number of electron 692.0000043 magnetization
augmentation part 29.5126061 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 900.29345529
Ewald energy TEWEN = -6724.49831226
-Hartree energ DENC = -22155.31230270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2567.48535914
PAW double counting = 65736.36672487 -65875.20252996
entropy T*S EENTRO = 0.04965784
eigenvalues EBANDS = -6161.93716459
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.54166289 eV
energy without entropy = -1428.59132073 energy(sigma->0) = -1428.55821551
--------------------------------------------------------------------------------------------------------
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 -57.1282 2 -55.2117 3 -55.2313 4 -57.1502 5 -55.0729
6 -55.2778 7 -55.2938 8 -55.1782 9 -57.2150 10 -57.2367
11 -55.3248 12 -54.4083 13 -54.2906 14 -55.8397 15 -54.3444
16 -54.4605 17 -55.6578 18 -54.2386 19 -54.3392 20 -55.3845
21 -54.3926 22 -54.2297 23 -57.4068 24 -55.5174 25 -55.5138
26 -57.4503 27 -55.4171 28 -55.5236 29 -55.4886 30 -55.3368
31 -57.3849 32 -57.4339 33 -55.3086 34 -54.1101 35 -54.0632
36 -55.4208 37 -53.8688 38 -54.1315 39 -55.5658 40 -54.1314
41 -54.2985 42 -55.2474 43 -54.2596 44 -54.1188 45 -57.2955
46 -55.3208 47 -55.4014 48 -57.2875 49 -55.2677 50 -55.4717
51 -55.2424 52 -55.1894 53 -56.9311 54 -57.4814 55 -55.3628
56 -54.1956 57 -54.2828 58 -55.6894 59 -54.1674 60 -54.2626
61 -55.9711 62 -54.3756 63 -54.5518 64 -55.3957 65 -54.6588
66 -54.5025 67 -57.2033 68 -55.3765 69 -55.3785 70 -57.2687
71 -55.2184 72 -55.3221 73 -55.3678 74 -55.2988 75 -57.3080
76 -57.1585 77 -55.2929 78 -54.1541 79 -54.2084 80 -55.7348
81 -54.1202 82 -54.1728 83 -56.4356 84 -55.0129 85 -55.0115
86 -56.0263 87 -55.1681 88 -54.6065 89 -57.8551 90 -55.5855
91 -55.5913 92 -57.7029 93 -55.3992 94 -55.4274 95 -55.4086
96 -55.3879 97 -57.3348 98 -57.2801 99 -55.4376 100 -54.5328
101 -54.4224 102 -55.8514 103 -54.3028 104 -54.5103 105 -55.4523
106 -53.7796 107 -53.8410 108 -53.6440 109 -53.9723 110 -54.0377
111 -70.2543 112 -70.5891 113 -70.8918 114 -70.8542 115 -70.6765
116 -70.5515 117 -70.5813 118 -70.6765 119 -71.1724 120 -70.7851
121 -77.2342 122 -75.8232 123 -75.7939 124 -75.9175 125 -75.9752
126 -76.8504 127 -76.0789 128 -76.1722 129 -76.1279 130 -76.1380
131 -77.2912 132 -76.0755 133 -75.9220 134 -75.5147 135 -75.7408
136 -77.1757 137 -75.8332 138 -76.0040 139 -75.9949 140 -75.8656
141 -77.1185 142 -76.6771 143 -76.4271 144 -76.0501 145 -75.9705
146 -37.9336 147 -38.0881 148 -37.5947 149 -37.6051 150 -37.7274
151 -37.7399 152 -37.4616 153 -37.4879 154 -37.7306 155 -37.6322
156 -38.3892 157 -38.1981 158 -37.2686 159 -37.3995 160 -36.9431
161 -37.2668 162 -37.3225 163 -37.4101 164 -37.5652 165 -37.4300
166 -38.2727 167 -38.1016 168 -37.2386 169 -37.7086 170 -37.4001
171 -37.4266 172 -37.6109 173 -37.7101 174 -38.0216 175 -37.8581
176 -38.1592 177 -38.2485 178 -37.2511 179 -37.6627 180 -37.3568
181 -37.1862 182 -37.8551 183 -38.0944 184 -38.1679 185 -37.7280
186 -38.3178 187 -38.3531 188 -37.6899 189 -37.7344 190 -37.5905
191 -37.8053 192 -36.8751 193 -37.0324 194 -37.3277 195 -37.5675
196 -39.8380 197 -36.8093
E-fermi : -0.3790 XC(G=0): -7.3705 alpha+bet : -6.2188
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9702 2.00000
2 -22.6544 2.00000
3 -22.6326 2.00000
4 -22.6086 2.00000
5 -22.6061 2.00000
6 -22.5576 2.00000
7 -22.5447 2.00000
8 -22.5195 2.00000
9 -22.4455 2.00000
10 -22.4253 2.00000
11 -22.3821 2.00000
12 -22.3685 2.00000
13 -22.3287 2.00000
14 -22.2739 2.00000
15 -22.2037 2.00000
16 -22.0823 2.00000
17 -22.0686 2.00000
18 -21.9616 2.00000
19 -21.9110 2.00000
20 -21.8657 2.00000
21 -21.8599 2.00000
22 -21.8418 2.00000
23 -21.7812 2.00000
24 -21.7186 2.00000
25 -21.4778 2.00000
26 -20.2606 2.00000
27 -19.9322 2.00000
28 -19.8689 2.00000
29 -19.8602 2.00000
30 -19.7561 2.00000
31 -19.7179 2.00000
32 -19.7021 2.00000
33 -19.6775 2.00000
34 -19.6308 2.00000
35 -19.3638 2.00000
36 -18.1470 2.00000
37 -18.0827 2.00000
38 -17.9556 2.00000
39 -17.9123 2.00000
40 -17.7266 2.00000
41 -17.2659 2.00000
42 -17.1134 2.00000
43 -17.0931 2.00000
44 -16.9586 2.00000
45 -16.8830 2.00000
46 -16.8242 2.00000
47 -16.7452 2.00000
48 -16.6703 2.00000
49 -16.5721 2.00000
50 -16.3877 2.00000
51 -16.0038 2.00000
52 -15.9337 2.00000
53 -15.8404 2.00000
54 -15.7341 2.00000
55 -15.5967 2.00000
56 -15.3429 2.00000
57 -15.2574 2.00000
58 -15.2323 2.00000
59 -15.0494 2.00000
60 -14.9840 2.00000
61 -14.9679 2.00000
62 -14.7621 2.00000
63 -14.7329 2.00000
64 -14.7001 2.00000
65 -14.4025 2.00000
66 -14.3193 2.00000
67 -14.2743 2.00000
68 -14.1944 2.00000
69 -14.1761 2.00000
70 -14.1540 2.00000
71 -14.0625 2.00000
72 -14.0139 2.00000
73 -13.9696 2.00000
74 -13.9503 2.00000
75 -13.9064 2.00000
76 -13.8486 2.00000
77 -13.6919 2.00000
78 -13.6290 2.00000
79 -13.4709 2.00000
80 -13.3655 2.00000
81 -13.0224 2.00000
82 -12.8976 2.00000
83 -12.8672 2.00000
84 -12.7660 2.00000
85 -12.6401 2.00000
86 -12.5417 2.00000
87 -12.5292 2.00000
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soft charge-density along one line, spin component 1
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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 900.29346 900.29346 900.29346
Ewald -3810.65225 77.99828 -2992.11057 -197.61759 2256.75477 1109.87437
Hartree 5996.83851 9649.08577 6509.32416 -320.47305 1151.34910 202.99414
E(xc) -2772.67191 -2774.56030 -2772.34267 0.99425 5.78943 4.86601
Local -10820.65713-18453.50119-12210.13105 545.02332 -3336.89889 -1233.89534
n-local -1260.18915 -1258.86884 -1258.01524 -8.12025 -0.03714 -5.14941
augment 137.05810 139.32865 140.81067 -0.37363 2.29055 0.26597
Kinetic 11610.78521 11704.96447 11664.22048 -17.58956 -80.60182 -74.77173
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.1951621 -15.2596905 -17.9507719 1.8434874 -1.3539890 4.1840048
in kB -12.5813742 -10.0018888 -11.7657448 1.2083047 -0.8874654 2.7423853
external PRESSURE = -11.4496693 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2444.41
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.563E+02 0.212E+01 0.157E+02 0.606E+02 -.349E+01 -.194E+02 -.433E+01 0.137E+01 0.370E+01 0.130E-02 -.948E-03 -.590E-03
-.711E+02 -.897E+01 -.119E+02 0.768E+02 0.916E+01 0.136E+02 -.561E+01 -.191E+00 -.167E+01 0.127E-02 -.133E-02 0.567E-03
0.453E+02 -.284E+02 -.234E+02 -.496E+02 0.300E+02 0.270E+02 0.432E+01 -.155E+01 -.357E+01 0.247E-05 -.254E-03 0.328E-03
0.752E+02 -.206E+01 0.952E+01 -.807E+02 0.167E+01 -.112E+02 0.559E+01 0.384E+00 0.167E+01 -.139E-03 -.212E-03 0.457E-04
-.519E+02 -.367E+02 0.301E+02 0.566E+02 0.403E+02 -.304E+02 -.469E+01 -.362E+01 0.259E+00 0.105E-02 -.407E-03 0.312E-03
0.481E+02 0.327E+02 -.620E+01 -.528E+02 -.363E+02 0.643E+01 0.468E+01 0.362E+01 -.226E+00 -.808E-05 -.218E-03 0.185E-03
0.656E+02 0.177E+02 0.126E+02 -.698E+02 -.199E+02 -.164E+02 0.417E+01 0.217E+01 0.376E+01 -.205E-03 0.190E-03 -.619E-03
0.654E+02 0.123E+02 -.866E+01 -.710E+02 -.126E+02 0.102E+02 0.557E+01 0.236E+00 -.156E+01 -.522E-04 0.206E-03 -.267E-03
-.622E+02 -.322E+02 -.494E+02 0.663E+02 0.339E+02 0.533E+02 -.403E+01 -.168E+01 -.384E+01 0.398E-03 0.654E-03 -.137E-03
-.710E+02 -.840E+01 -.315E+02 0.768E+02 0.817E+01 0.302E+02 -.577E+01 0.231E+00 0.135E+01 0.449E-03 0.134E-03 -.770E-03
0.114E+02 -.722E+01 0.422E+02 -.107E+02 0.753E+01 -.481E+02 -.761E+00 -.308E+00 0.588E+01 -.965E-05 0.457E-03 -.261E-03
0.483E+02 -.339E+02 0.471E+02 -.521E+02 0.367E+02 -.504E+02 0.384E+01 -.283E+01 0.331E+01 -.743E-03 0.900E-03 0.244E-03
-.166E+01 0.146E+02 -.593E+02 0.120E+01 -.143E+02 0.650E+02 0.466E+00 -.232E+00 -.569E+01 -.644E-03 0.228E-03 0.404E-03
-.373E+02 0.288E+02 -.383E+02 0.413E+02 -.314E+02 0.415E+02 -.398E+01 0.267E+01 -.319E+01 0.123E-04 0.102E-03 0.370E-03
-.402E+02 -.251E+02 -.967E+01 0.450E+02 0.287E+02 0.976E+01 -.473E+01 -.360E+01 -.920E-01 -.147E-02 0.368E-03 -.292E-03
0.555E+02 0.320E+02 0.183E+02 -.604E+02 -.353E+02 -.184E+02 0.485E+01 0.338E+01 0.105E+00 0.203E-03 0.953E-03 -.378E-03
0.414E+02 0.310E+02 0.387E+02 -.446E+02 -.354E+02 -.411E+02 0.323E+01 0.445E+01 0.244E+01 0.124E-02 0.580E-04 -.178E-03
0.477E+02 0.296E+02 0.113E+02 -.536E+02 -.297E+02 -.121E+02 0.589E+01 0.403E-01 0.831E+00 0.147E-02 -.436E-03 -.244E-03
-.455E+02 -.330E+02 -.476E+02 0.483E+02 0.373E+02 0.504E+02 -.281E+01 -.427E+01 -.279E+01 -.358E-03 -.105E-02 -.129E-02
-.679E+02 -.692E+01 -.523E+02 0.737E+02 0.626E+01 0.538E+02 -.576E+01 0.663E+00 -.155E+01 -.840E-03 -.392E-03 -.943E-03
0.657E+01 -.259E+02 -.575E+02 -.828E+01 0.276E+02 0.627E+02 0.172E+01 -.165E+01 -.517E+01 0.323E-03 0.514E-03 -.255E-03
0.733E+02 0.117E+02 0.498E-01 -.790E+02 -.125E+02 0.108E+01 0.573E+01 0.805E+00 -.112E+01 0.285E-03 0.206E-03 0.191E-03
-.339E+02 -.270E+02 0.652E+02 0.354E+02 0.295E+02 -.704E+02 -.153E+01 -.248E+01 0.514E+01 0.738E-03 0.655E-03 -.220E-04
-.413E+02 -.186E+02 0.138E+02 0.470E+02 0.197E+02 -.148E+02 -.576E+01 -.111E+01 0.981E+00 0.304E-03 0.252E-03 -.266E-03
-.409E+02 0.216E+02 0.634E+02 0.432E+02 -.230E+02 -.687E+02 -.234E+01 0.135E+01 0.525E+01 0.814E-03 0.107E-03 -.119E-03
0.242E+02 -.180E+02 -.570E+02 -.266E+02 0.193E+02 0.622E+02 0.241E+01 -.138E+01 -.522E+01 -.302E-03 0.148E-03 0.681E-04
0.229E+02 0.497E+02 0.549E+02 -.229E+02 -.548E+02 -.579E+02 0.460E-01 0.504E+01 0.300E+01 -.135E-02 -.703E-03 0.511E-03
0.381E+02 0.215E+02 0.614E+02 -.416E+02 -.221E+02 -.660E+02 0.353E+01 0.627E+00 0.463E+01 -.102E-02 -.123E-02 0.434E-03
-.553E-01 -.462E+02 -.371E+02 -.557E-01 0.513E+02 0.401E+02 0.113E+00 -.507E+01 -.296E+01 -.825E-03 -.366E-03 0.859E-03
-.276E+02 -.339E+02 -.467E+02 0.310E+02 0.344E+02 0.515E+02 -.334E+01 -.497E+00 -.477E+01 -.733E-03 -.310E-03 0.633E-03
0.380E+02 -.159E+02 -.446E+02 -.401E+02 0.173E+02 0.500E+02 0.210E+01 -.136E+01 -.534E+01 -.211E-03 0.478E-03 0.861E-03
0.440E+02 -.293E+02 -.180E+02 -.489E+02 0.324E+02 0.184E+02 0.484E+01 -.309E+01 -.428E+00 -.337E-03 0.103E-02 0.697E-04
-.144E+02 0.260E+02 0.248E+02 0.166E+02 -.275E+02 -.299E+02 -.221E+01 0.151E+01 0.507E+01 -.243E-03 -.420E-03 -.114E-02
-.398E+02 0.358E+02 0.208E+02 0.447E+02 -.387E+02 -.213E+02 -.494E+01 0.293E+01 0.470E+00 -.193E-03 -.346E-03 -.260E-03
0.562E+02 0.238E+01 0.316E+02 -.618E+02 -.423E+01 -.359E+02 0.559E+01 0.184E+01 0.431E+01 0.989E-03 0.214E-03 0.438E-03
0.937E+01 -.183E+02 0.177E+02 -.123E+02 0.201E+02 -.225E+02 0.290E+01 -.184E+01 0.486E+01 -.390E-03 0.653E-04 -.916E-03
-----------------------------------------------------------------------------------------------
0.855E+01 0.466E+01 0.604E+02 -.805E-12 0.113E-11 0.547E-12 -.860E+01 -.470E+01 -.603E+02 0.100E-01 -.132E-01 -.125E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60089 5.99172 11.86719 0.005524 -0.006432 0.005750
0.29685 6.68924 12.46503 -0.006404 -0.012240 0.000537
0.38449 7.96368 11.88704 -0.002038 -0.003928 0.009704
12.77469 8.08002 10.85658 0.007519 0.005905 0.008134
1.30760 8.90636 12.32486 -0.006159 0.008771 -0.011603
2.11929 8.48970 13.37294 0.010955 -0.006273 0.000331
2.04547 7.20559 0.46094 0.001953 0.000735 0.002192
1.13762 6.25386 0.01318 0.002650 0.005768 -0.000257
2.89767 7.17247 1.67678 0.004748 0.004266 0.005767
3.01492 9.31821 0.74384 0.007912 -0.006726 0.007054
3.65981 9.06626 3.11001 0.000282 -0.000993 -0.001475
4.59312 10.09098 3.25146 0.001995 0.002589 0.001291
4.67749 10.80284 4.44918 -0.002194 0.007991 0.008850
3.82323 10.46801 5.49790 -0.000145 0.004526 -0.008839
2.89483 9.42778 5.36422 0.000834 0.010688 0.010029
2.81316 8.72766 4.17481 0.000666 -0.001411 -0.006127
4.46543 12.27002 7.01650 -0.005283 -0.004908 -0.001746
5.85353 12.37210 7.04731 0.003229 0.001729 0.000040
6.43538 0.03126 7.61994 0.003887 0.002332 0.005463
5.62537 1.03882 8.14627 -0.000373 -0.006909 -0.001967
4.23256 0.94367 8.07083 0.005669 0.005640 0.005943
3.65801 13.29235 7.50211 0.006931 -0.001027 -0.002417
7.18154 2.06214 9.84170 0.002787 -0.001365 0.005465
7.29915 3.43137 10.41422 -0.006834 -0.001082 -0.004701
6.33814 4.24488 9.80580 0.003883 0.005810 -0.000566
5.65281 3.44870 8.76533 0.004544 0.006237 0.007907
6.13258 5.57501 10.15986 -0.009026 -0.003747 -0.010330
7.00672 6.05770 11.12543 0.005127 -0.004453 -0.003466
7.98764 5.25171 11.70885 0.002486 0.008324 0.011178
8.15871 3.90776 11.39772 0.007500 -0.001022 0.006441
8.84092 6.10533 12.56284 -0.005724 -0.002302 -0.003077
7.19903 7.45025 11.61068 0.005374 0.005279 0.000809
9.26141 8.56329 12.55477 0.004752 -0.000949 0.003355
10.26621 8.50360 0.05637 0.003627 0.007649 -0.003510
11.25681 9.47612 0.08511 -0.003596 0.001925 -0.003510
11.22549 10.53096 12.64710 0.006464 -0.004033 0.002412
10.18869 10.63594 11.72044 0.003706 -0.008076 0.002248
9.20803 9.65086 11.66817 0.003586 0.003176 -0.008684
12.58082 11.97290 0.42459 -0.003525 0.003426 -0.001676
0.44959 12.10538 0.79951 0.002590 -0.001759 -0.000150
0.76811 12.50278 2.10376 0.005943 -0.001511 0.002290
13.20824 12.80132 2.99612 -0.007695 -0.001626 0.000777
11.87398 12.77595 2.56659 0.000925 0.002414 0.005757
11.55497 12.34797 1.29434 0.004924 0.004709 0.005931
12.55744 12.31818 5.29060 -0.005930 0.000997 -0.009398
12.61066 13.03244 6.57085 -0.000295 0.003071 0.007241
0.19312 0.48253 6.50555 0.004245 0.006031 -0.009387
0.67484 0.53567 5.08032 0.007494 0.005155 0.006180
0.61227 1.17343 7.63952 0.010397 -0.004929 -0.007036
13.31585 0.96688 8.78926 0.005808 -0.002568 -0.000839
12.15272 0.20221 8.76505 -0.001679 -0.004953 -0.001551
11.78705 12.89053 7.67609 -0.002185 -0.001726 -0.003372
11.45874 0.30716 10.06025 -0.002428 0.006763 0.002554
0.04728 1.49322 10.20318 -0.006004 0.004573 0.003209
11.92442 1.47421 12.21789 0.005049 -0.004549 -0.003226
10.57499 1.48703 12.61601 -0.005821 0.001183 0.008498
10.21071 1.93089 0.41534 -0.004301 -0.000450 -0.003182
11.18268 2.39532 1.30266 0.004397 0.000525 -0.004179
12.52742 2.36335 0.92721 0.001920 -0.000336 0.002872
12.89972 1.89424 13.14163 -0.007077 -0.001710 -0.001555
9.78823 3.38493 3.06364 0.011519 -0.006942 -0.009315
8.84048 4.02927 2.26116 -0.009088 0.006775 0.008213
7.77335 4.71052 2.85309 -0.000563 0.000653 0.004163
7.64396 4.75248 4.23976 -0.002765 0.003509 -0.003820
8.58807 4.09171 5.03888 -0.000690 0.001082 -0.001510
9.64905 3.40667 4.45947 -0.015722 0.010910 0.000163
5.40973 5.37812 5.40599 -0.007120 -0.002499 0.008618
5.13504 6.51901 6.35426 -0.001894 -0.005687 -0.001504
6.24481 7.37251 6.34454 -0.001430 0.001867 -0.001356
7.18741 6.88410 5.31521 -0.007324 0.002100 -0.005229
6.39233 8.45202 7.21232 -0.009518 0.001739 0.001686
5.32320 8.65973 8.07214 0.006060 -0.001016 0.006209
4.16914 7.87473 8.03306 -0.000493 0.001619 -0.011769
4.04282 6.77173 7.18530 0.004953 -0.007496 -0.012109
3.16715 8.49953 8.94245 -0.008954 0.011058 0.008841
5.12582 9.75901 9.04771 -0.000596 -0.007458 -0.006596
3.06287 10.79000 10.01710 -0.001935 -0.001627 -0.005959
1.69902 10.94407 9.74563 0.002475 -0.002031 -0.003663
1.02968 12.11321 10.09717 0.000576 -0.004084 -0.001845
1.73323 13.19317 10.63736 0.002554 0.000561 -0.000393
3.06320 12.99659 11.02451 -0.011809 0.005495 0.001932
3.72088 11.79972 10.74122 -0.001871 -0.012004 -0.007006
1.49179 3.64634 10.05646 0.003192 0.003097 -0.011354
0.09226 3.06793 10.20732 -0.007036 -0.002847 0.002168
12.56743 3.59421 9.21884 0.002927 -0.010514 0.011006
12.96618 4.30784 8.14056 -0.002220 -0.005527 0.000116
0.90450 4.53238 7.86403 0.016267 0.000590 -0.003857
1.85987 4.18867 8.75776 0.003575 0.001529 -0.010141
11.07764 5.87173 7.92908 -0.005955 -0.004443 0.005663
10.87065 6.99731 7.01359 0.009274 -0.000944 0.000400
11.51626 6.71160 5.80155 -0.004112 0.007891 -0.004467
12.30419 5.46765 5.98958 -0.003841 0.005753 0.003485
11.39231 7.53730 4.68681 -0.004733 0.012704 0.012395
10.63389 8.68396 4.90187 0.006326 -0.015552 0.001028
10.11101 9.01624 6.15366 0.009542 -0.002227 -0.002468
10.18844 8.18026 7.25524 -0.004520 0.003974 -0.011089
9.33511 10.26439 6.02885 -0.006858 0.000351 0.008617
10.10096 9.66725 3.92303 -0.004170 0.001362 0.001463
8.61653 11.69579 4.14608 0.000119 0.002927 -0.001194
7.82208 11.58330 3.00083 -0.002354 -0.001206 0.002445
7.02692 12.65368 2.59012 0.003168 0.002442 0.007557
7.02994 0.36929 3.33833 -0.001949 0.010717 -0.002955
7.86964 0.49539 4.45040 -0.000632 -0.005549 -0.003675
8.66392 12.90631 4.84967 -0.003646 -0.002734 -0.002743
5.58262 1.72968 1.94374 -0.000263 -0.005581 0.005994
4.39383 2.45713 2.04886 0.000435 -0.000934 -0.005246
3.75255 2.86837 0.88329 0.002119 -0.000643 0.002775
4.27863 2.55007 13.09827 0.006805 -0.005655 0.011741
5.46325 1.81814 13.01780 -0.003764 -0.000437 -0.002329
6.13493 1.41462 0.70035 -0.004232 -0.001439 -0.009892
12.06148 6.88479 10.95118 -0.003231 -0.011108 0.008401
3.39802 8.49087 1.83583 -0.007795 -0.008895 -0.005165
6.18641 2.14906 8.83307 0.001092 0.001954 -0.002131
8.40241 7.44252 12.36164 -0.002704 -0.001614 -0.000430
13.38888 13.01549 4.39477 -0.007655 -0.010646 -0.006136
12.28273 1.05335 10.90323 -0.000340 0.001718 -0.006160
6.71999 5.63168 4.89652 -0.001388 -0.010462 -0.004734
3.76799 9.66691 9.48126 -0.003213 -0.006431 0.002669
12.04686 5.03683 7.33594 -0.000686 0.000332 -0.016137
9.31070 10.57769 4.66618 -0.002531 0.006413 0.008434
3.78386 11.09560 6.71818 0.005244 0.008146 0.004821
12.17561 4.86999 12.11307 -0.000408 0.004378 -0.001618
12.53088 8.98681 10.07299 0.000997 -0.003902 -0.005197
3.09913 6.24040 2.44023 -0.002980 0.007761 0.005779
3.32303 10.49137 0.60504 -0.004199 0.001126 -0.003338
12.25523 11.47539 12.64035 0.001880 -0.003425 -0.003128
7.76501 1.04743 10.18173 -0.007356 0.002751 0.006188
4.79670 3.82513 7.97630 0.003008 -0.000043 0.000480
9.75993 5.74385 13.28003 0.003547 0.002905 0.004546
6.48501 8.41950 11.40160 0.002415 0.008356 -0.007135
10.93588 2.76965 2.61571 -0.008549 0.003498 -0.006442
11.94758 11.28494 5.04962 0.001570 -0.001734 -0.004325
1.50289 1.27271 4.57719 0.003479 -0.001139 0.004516
10.35004 13.31370 10.31123 -0.010718 -0.003178 -0.000286
2.25371 3.71984 11.02691 0.011780 -0.003899 0.005080
1.23348 1.01203 10.84063 -0.001320 -0.000144 -0.004643
4.71060 4.42900 5.11843 -0.003130 0.000668 -0.004540
8.18200 7.44277 4.87355 0.002380 0.004717 0.002864
2.02789 8.09953 9.15334 0.000982 -0.001609 0.003529
5.93929 10.59784 9.38857 -0.011670 -0.000580 -0.001431
6.20105 1.44082 3.14706 0.008149 -0.001699 0.003311
10.52360 5.66549 9.00765 0.001475 -0.003400 0.000343
13.05650 4.90575 5.21324 -0.002507 -0.007251 -0.002639
8.77914 10.88226 6.93374 0.000232 0.002168 0.000611
10.24217 9.68591 2.71522 0.004330 0.000206 -0.001864
1.34974 9.91420 11.91772 0.001144 -0.002395 0.001688
1.04211 5.26729 0.46652 -0.000646 -0.009971 0.007108
5.22889 10.36221 2.41144 -0.000725 -0.001739 -0.000410
5.38474 11.62480 4.54437 0.002082 -0.005805 0.000572
2.21678 9.21018 6.18982 -0.002348 0.001436 0.003468
2.07313 7.93630 4.05897 -0.006660 0.000379 -0.000391
6.49695 11.56630 6.70105 -0.000706 0.003691 0.001646
7.51922 0.08814 7.70620 -0.001151 0.001050 0.008082
3.60866 1.72597 8.49653 -0.000085 0.001290 0.003575
2.58067 13.14921 7.49495 -0.004340 0.002713 0.002397
5.36955 6.19317 9.68914 0.008932 0.001206 0.000880
8.93786 3.29966 11.85771 -0.004213 0.003606 0.002863
10.28898 7.69383 0.77762 -0.001875 0.005213 -0.003644
12.03260 9.43125 0.84810 -0.002088 0.003101 -0.005073
10.14414 11.48547 11.04184 0.006685 -0.002642 -0.003863
8.40450 9.74076 10.93820 0.001834 -0.005603 -0.007601
1.24669 11.84666 0.10271 0.003911 -0.000854 0.001681
1.81024 12.53622 2.42270 0.004739 -0.000486 0.000296
11.07642 13.06755 3.24960 0.004464 -0.000090 -0.003717
10.51539 12.27780 0.97741 0.005267 0.000925 -0.001336
1.47576 1.83592 7.60855 0.007371 0.002519 -0.002266
10.92413 12.22248 7.70730 0.006432 0.005502 0.001396
9.80841 1.11517 11.93892 -0.006506 -0.005092 -0.002360
9.16330 1.89178 0.71200 -0.010151 -0.003296 -0.003042
13.28605 2.68215 1.64339 0.007563 0.001006 0.007537
0.48647 1.85706 12.88591 0.013784 -0.002830 -0.002092
8.97141 4.06760 1.18318 0.000345 -0.001379 -0.002097
7.05622 5.24572 2.22872 0.001041 -0.001903 0.001341
8.49854 4.13961 6.12659 -0.004526 0.000961 -0.000018
10.39785 2.90203 5.07192 0.002136 0.002486 -0.003346
7.26621 9.10298 7.22053 -0.000191 0.002303 0.000271
3.14810 6.15360 7.16738 -0.007336 0.000874 0.001213
1.12423 10.14305 9.28799 -0.000879 0.000058 0.000639
13.43121 12.13555 9.93700 -0.010218 0.002916 -0.004649
3.59163 0.32800 11.54012 0.004121 0.005457 0.000763
4.76069 11.68150 11.03311 0.002927 -0.004980 0.001093
13.22925 3.36674 11.21657 0.006533 0.000876 0.000015
11.51042 3.42694 9.42175 0.003339 -0.000173 0.002480
1.17892 5.01049 6.92319 -0.006300 -0.004244 0.000549
2.91257 4.40481 8.57956 -0.003700 -0.005010 -0.003554
11.82789 7.28843 3.71888 -0.002694 -0.003439 -0.010188
9.73712 8.42553 8.21666 -0.002167 0.000617 0.009707
7.80178 10.64479 2.44746 -0.005952 -0.000097 0.000193
6.37134 12.53901 1.72804 0.005432 -0.000652 0.003695
7.85469 1.43119 5.00456 0.001464 0.013987 0.003306
9.29478 13.00112 5.73100 0.002459 -0.003112 0.005509
4.00477 2.70374 3.03765 0.002449 0.003769 0.005828
2.83211 3.44900 0.96009 0.000210 0.009913 0.003649
5.88196 1.54119 12.04995 -0.002430 0.000833 0.003269
7.07144 0.86388 0.62324 -0.001123 0.001188 -0.000591
11.27683 6.63279 10.34206 -0.005687 -0.004314 -0.006537
3.76068 2.87672 12.19886 -0.009541 -0.003536 -0.005602
-----------------------------------------------------------------------------------
total drift: -0.040111 -0.057420 0.043580
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5416628922 eV
energy without entropy= -1428.5913207341 energy(sigma->0) = -1428.55821551
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.244
2 0.700 1.507 0.037 2.244
3 0.700 1.498 0.037 2.234
4 0.696 1.442 0.092 2.230
5 0.699 1.491 0.033 2.223
6 0.699 1.508 0.038 2.245
7 0.699 1.506 0.037 2.243
8 0.696 1.490 0.033 2.219
9 0.697 1.443 0.091 2.231
10 0.698 1.441 0.090 2.230
11 0.682 1.490 0.047 2.219
12 0.696 1.494 0.033 2.223
13 0.692 1.510 0.032 2.234
14 0.689 1.455 0.056 2.200
15 0.695 1.510 0.032 2.238
16 0.696 1.499 0.033 2.229
17 0.688 1.459 0.055 2.202
18 0.696 1.504 0.032 2.232
19 0.695 1.494 0.032 2.222
20 0.683 1.488 0.046 2.218
21 0.697 1.502 0.033 2.232
22 0.699 1.513 0.033 2.245
23 0.698 1.445 0.091 2.233
24 0.700 1.506 0.038 2.243
25 0.700 1.511 0.038 2.249
26 0.698 1.451 0.092 2.241
27 0.696 1.492 0.033 2.221
28 0.700 1.508 0.038 2.246
29 0.701 1.511 0.038 2.250
30 0.697 1.491 0.033 2.221
31 0.698 1.448 0.091 2.237
32 0.696 1.443 0.090 2.229
33 0.682 1.480 0.046 2.208
34 0.697 1.502 0.033 2.231
35 0.697 1.508 0.033 2.238
36 0.689 1.453 0.054 2.196
37 0.698 1.507 0.032 2.237
38 0.694 1.496 0.032 2.223
39 0.689 1.451 0.055 2.195
40 0.694 1.499 0.031 2.225
41 0.694 1.489 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 1.455 0.092 2.247
46 0.701 1.520 0.039 2.260
47 0.697 1.497 0.037 2.231
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 1.459 0.093 2.248
54 0.657 1.365 0.059 2.080
55 0.680 1.472 0.045 2.197
56 0.695 1.497 0.032 2.223
57 0.693 1.506 0.032 2.232
58 0.686 1.452 0.054 2.192
59 0.695 1.501 0.032 2.229
60 0.694 1.494 0.032 2.221
61 0.686 1.447 0.055 2.188
62 0.693 1.505 0.031 2.229
63 0.697 1.487 0.033 2.217
64 0.680 1.482 0.046 2.208
65 0.696 1.492 0.033 2.221
66 0.694 1.504 0.032 2.230
67 0.695 1.432 0.090 2.218
68 0.697 1.492 0.036 2.226
69 0.700 1.508 0.038 2.246
70 0.700 1.452 0.092 2.245
71 0.696 1.494 0.033 2.223
72 0.702 1.511 0.038 2.250
73 0.698 1.505 0.037 2.241
74 0.695 1.483 0.032 2.211
75 0.695 1.437 0.089 2.221
76 0.697 1.443 0.091 2.231
77 0.681 1.478 0.045 2.203
78 0.697 1.502 0.033 2.232
79 0.694 1.510 0.033 2.237
80 0.685 1.444 0.053 2.183
81 0.695 1.501 0.032 2.228
82 0.695 1.490 0.032 2.217
83 0.703 1.435 0.077 2.215
84 0.674 1.494 0.031 2.199
85 0.696 1.477 0.031 2.204
86 0.683 1.484 0.047 2.214
87 0.702 1.480 0.033 2.215
88 0.704 1.502 0.031 2.238
89 0.700 1.444 0.090 2.234
90 0.700 1.518 0.038 2.257
91 0.698 1.505 0.037 2.240
92 0.698 1.435 0.090 2.223
93 0.695 1.487 0.033 2.214
94 0.701 1.501 0.037 2.239
95 0.703 1.513 0.038 2.254
96 0.697 1.496 0.033 2.227
97 0.698 1.450 0.091 2.240
98 0.699 1.443 0.092 2.233
99 0.682 1.492 0.047 2.220
100 0.695 1.493 0.033 2.220
101 0.692 1.505 0.032 2.228
102 0.687 1.454 0.057 2.198
103 0.698 1.510 0.032 2.240
104 0.696 1.501 0.033 2.230
105 0.688 1.453 0.055 2.195
106 0.697 1.501 0.032 2.230
107 0.696 1.487 0.033 2.216
108 0.696 1.498 0.033 2.227
109 0.695 1.492 0.033 2.220
110 0.693 1.509 0.032 2.234
111 0.973 2.267 0.027 3.267
112 0.967 2.229 0.032 3.228
113 0.966 2.235 0.032 3.234
114 0.965 2.225 0.031 3.222
115 0.966 2.232 0.032 3.229
116 0.961 2.218 0.030 3.209
117 0.965 2.233 0.032 3.229
118 0.963 2.219 0.031 3.212
119 0.966 2.227 0.031 3.225
120 0.966 2.244 0.033 3.242
121 1.244 2.931 0.022 4.197
122 1.277 2.880 0.023 4.180
123 1.276 2.877 0.023 4.176
124 1.279 2.871 0.024 4.173
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 4.173
134 1.277 2.886 0.023 4.186
135 1.278 2.867 0.022 4.167
136 1.251 2.902 0.019 4.172
137 1.281 2.870 0.025 4.176
138 1.276 2.886 0.023 4.185
139 1.276 2.879 0.023 4.178
140 1.281 2.875 0.024 4.180
141 1.247 2.925 0.022 4.195
142 1.274 2.888 0.023 4.185
143 1.281 2.869 0.024 4.174
144 1.276 2.879 0.023 4.178
145 1.280 2.880 0.024 4.184
146 0.162 0.002 0.000 0.165
147 0.162 0.002 0.000 0.165
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 0.165
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 0.153 0.004 0.000 0.157
197 0.164 0.002 0.000 0.166
--------------------------------------------------
tot 126.36 257.78 6.08 390.21
total amount of memory used by VASP MPI-rank0 226726. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25709. kBytes
fftplans : 24743. kBytes
grid : 63739. kBytes
one-center: 605. kBytes
wavefun : 81930. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 116.202
User time (sec): 90.932
System time (sec): 25.270
Elapsed time (sec): 127.296
Maximum memory used (kb): 596792.
Average memory used (kb): N/A
Minor page faults: 189149
Major page faults: 0
Voluntary context switches: 7680