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 2025.08.07 00:29:23
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Optical_timeev_PMDABAPP_3_geofrom1074
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
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
NBANDS = 866
ICHARG = 2
LOPTICS = .TRUE.
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.32 0.75 0.73
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
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 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
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
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 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.053 115.676 0.19E-03 0.21E-03 0.38E-06
0 9 10.053 87.132 0.19E-03 0.21E-03 0.38E-06
1 9 10.053 4.429 0.87E-04 0.11E-03 0.39E-06
1 9 10.053 2.733 0.59E-04 0.62E-04 0.43E-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 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.16E-03 0.20E-03 0.36E-06
0 8 9.919 12.209 0.16E-03 0.20E-03 0.35E-06
1 8 9.919 4.655 0.19E-03 0.46E-03 0.40E-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 1.70 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.61E-04 0.98E-04 0.61E-06
0 10 10.053 66.151 0.60E-04 0.98E-04 0.61E-06
1 10 10.053 8.350 0.17E-03 0.71E-03 0.45E-05
1 10 10.053 5.531 0.18E-03 0.77E-03 0.49E-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 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.150 20.381 0.17E-03 0.18E-03 0.41E-06
0 9 10.150 15.268 0.18E-03 0.20E-03 0.43E-06
1 9 10.150 5.964 0.16E-03 0.20E-03 0.36E-06
1 9 10.150 5.382 0.13E-03 0.16E-03 0.33E-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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: Optical_timeev_PMDABAPP_3_geofrom1074
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 0.101 0.954 0.910- 4 1.39 2 1.40 7 1.49
2 0.120 0.050 0.876- 3 1.39 1 1.40 8 1.48
3 0.089 0.085 0.785- 112 1.09 6 1.39 2 1.39
4 0.050 0.885 0.852- 113 1.09 1 1.39 5 1.39
5 0.021 0.920 0.759- 4 1.39 6 1.40 10 1.49
6 0.038 0.017 0.728- 3 1.39 5 1.40 9 1.48
7 0.147 0.942 0.009- 193 1.22 186 1.42 1 1.49
8 0.177 0.104 0.953- 192 1.23 186 1.41 2 1.48
9 0.983 0.035 0.634- 195 1.22 187 1.41 6 1.48
10 0.962 0.869 0.680- 194 1.22 187 1.42 5 1.49
11 0.855 0.937 0.545- 14 1.35 187 1.44 12 1.46
12 0.849 0.854 0.475- 115 1.09 13 1.35 11 1.46
13 0.769 0.828 0.422- 114 1.09 12 1.35 16 1.51
14 0.782 0.002 0.565- 116 1.09 11 1.35 15 1.48
15 0.686 0.007 0.514- 117 1.09 14 1.48 62 1.56 61 1.61
16 0.673 0.885 0.412- 196 1.43 13 1.51 62 1.57 61 1.62
17 0.568 0.763 0.319- 196 1.39 20 1.40 18 1.40
18 0.481 0.742 0.372- 119 1.09 19 1.39 17 1.40
19 0.427 0.657 0.350- 118 1.09 18 1.39 22 1.40
20 0.598 0.699 0.244- 120 1.09 21 1.40 17 1.40
21 0.541 0.615 0.222- 121 1.09 20 1.40 22 1.40
22 0.455 0.592 0.274- 19 1.40 21 1.40 23 1.54
23 0.387 0.506 0.242- 24 1.53 37 1.54 36 1.54 22 1.54
24 0.447 0.432 0.181- 27 1.40 25 1.41 23 1.53
25 0.526 0.380 0.224- 123 1.09 26 1.39 24 1.41
26 0.590 0.322 0.168- 122 1.09 25 1.39 29 1.40
27 0.433 0.420 0.079- 124 1.09 28 1.39 24 1.40
28 0.496 0.363 0.021- 125 1.09 29 1.39 27 1.39
29 0.575 0.315 0.065- 197 1.39 28 1.39 26 1.40
30 0.626 0.241 0.913- 31 1.39 197 1.39 33 1.40
31 0.684 0.286 0.841- 127 1.09 30 1.39 32 1.40
32 0.671 0.260 0.741- 126 1.09 35 1.39 31 1.40
33 0.551 0.175 0.888- 128 1.09 34 1.39 30 1.40
34 0.536 0.152 0.788- 129 1.09 33 1.39 35 1.40
35 0.596 0.193 0.715- 184 1.09 32 1.39 34 1.40
36 0.339 0.451 0.330- 132 1.10 131 1.10 130 1.10 23 1.54
37 0.301 0.552 0.183- 134 1.10 135 1.10 133 1.10 23 1.54
38 0.878 0.164 0.909- 41 1.39 39 1.40 44 1.48
39 0.876 0.181 0.011- 40 1.40 38 1.40 45 1.50
40 0.920 0.265 0.053- 136 1.09 43 1.40 39 1.40
41 0.922 0.228 0.841- 137 1.09 42 1.39 38 1.39
42 0.965 0.311 0.883- 41 1.39 43 1.40 47 1.48
43 0.964 0.329 0.985- 40 1.40 42 1.40 46 1.49
44 0.826 0.070 0.888- 199 1.22 188 1.41 38 1.48
45 0.820 0.098 0.058- 198 1.22 188 1.42 39 1.50
46 0.015 0.425 0.003- 201 1.22 189 1.42 43 1.49
47 0.020 0.393 0.833- 200 1.22 189 1.42 42 1.48
48 0.101 0.550 0.893- 49 1.40 51 1.40 189 1.43
49 0.158 0.590 0.970- 139 1.08 50 1.39 48 1.40
50 0.214 0.675 0.954- 138 1.09 49 1.39 53 1.39
51 0.100 0.597 0.800- 140 1.09 52 1.39 48 1.40
52 0.157 0.681 0.784- 141 1.09 51 1.39 53 1.40
53 0.216 0.720 0.860- 202 1.39 50 1.39 52 1.40
54 0.348 0.814 0.785- 202 1.39 55 1.39 57 1.40
55 0.365 0.747 0.709- 143 1.09 54 1.39 56 1.39
56 0.449 0.758 0.650- 142 1.09 55 1.39 59 1.39
57 0.413 0.894 0.799- 144 1.09 58 1.39 54 1.40
58 0.496 0.902 0.739- 145 1.09 57 1.39 59 1.41
59 0.518 0.833 0.664- 56 1.39 58 1.41 60 1.55
60 0.617 0.834 0.607- 73 1.54 74 1.54 59 1.55 61 1.61
61 0.617 0.910 0.515- 64 1.51 15 1.61 60 1.61 16 1.62
62 0.699 0.997 0.400- 147 1.10 63 1.49 15 1.56 16 1.57
63 0.633 0.060 0.339- 146 1.09 66 1.34 62 1.49
64 0.514 0.944 0.492- 148 1.09 65 1.35 61 1.51
65 0.479 0.010 0.426- 149 1.09 64 1.35 66 1.45
66 0.535 0.067 0.355- 63 1.34 203 1.40 65 1.45
67 0.406 0.105 0.243- 203 1.37 70 1.40 68 1.40
68 0.406 0.011 0.201- 151 1.09 69 1.39 67 1.40
69 0.333 0.986 0.133- 150 1.09 68 1.39 72 1.40
70 0.330 0.173 0.222- 152 1.09 71 1.39 67 1.40
71 0.256 0.147 0.156- 153 1.09 70 1.39 72 1.40
72 0.259 0.054 0.109- 69 1.40 71 1.40 186 1.42
73 0.694 0.855 0.688- 154 1.09 156 1.10 155 1.10 60 1.54
74 0.640 0.728 0.572- 157 1.10 158 1.10 159 1.10 60 1.54
75 0.887 0.612 0.203- 78 1.40 76 1.40 81 1.50
76 0.925 0.543 0.271- 77 1.39 75 1.40 82 1.49
77 0.001 0.565 0.335- 160 1.09 76 1.39 80 1.39
78 0.920 0.710 0.198- 161 1.09 79 1.39 75 1.40
79 0.995 0.733 0.266- 78 1.39 80 1.40 84 1.49
80 0.035 0.663 0.330- 77 1.39 79 1.40 83 1.48
81 0.809 0.561 0.143- 205 1.22 190 1.40 75 1.50
82 0.870 0.447 0.258- 204 1.22 190 1.40 76 1.49
83 0.111 0.711 0.392- 207 1.23 191 1.42 80 1.48
84 0.042 0.831 0.288- 206 1.22 191 1.44 79 1.49
85 0.159 0.889 0.424- 88 1.41 86 1.41 191 1.43
86 0.135 0.990 0.413- 163 1.09 87 1.40 85 1.41
87 0.171 0.060 0.480- 162 1.09 86 1.40 90 1.40
88 0.225 0.861 0.499- 164 1.08 89 1.39 85 1.41
89 0.259 0.930 0.567- 165 1.09 88 1.39 90 1.39
90 0.230 0.029 0.560- 208 1.38 89 1.39 87 1.40
91 0.304 0.175 0.637- 208 1.38 92 1.39 94 1.40
92 0.360 0.204 0.555- 167 1.09 91 1.39 93 1.39
93 0.413 0.292 0.559- 166 1.09 92 1.39 96 1.40
94 0.305 0.232 0.723- 168 1.09 95 1.39 91 1.40
95 0.358 0.320 0.725- 169 1.09 94 1.39 96 1.40
96 0.413 0.353 0.643- 95 1.40 93 1.40 97 1.54
97 0.454 0.459 0.637- 96 1.54 110 1.54 98 1.54 111 1.55
98 0.489 0.505 0.735- 99 1.40 101 1.41 97 1.54
99 0.589 0.525 0.754- 171 1.09 100 1.40 98 1.40
100 0.622 0.582 0.835- 170 1.09 103 1.40 99 1.40
101 0.422 0.538 0.808- 172 1.09 102 1.39 98 1.41
102 0.453 0.595 0.888- 173 1.09 101 1.39 103 1.40
103 0.552 0.621 0.900- 209 1.39 102 1.40 100 1.40
104 0.630 0.766 0.979- 209 1.38 107 1.40 105 1.40
105 0.591 0.851 0.024- 175 1.09 106 1.39 104 1.40
106 0.644 0.939 0.028- 174 1.09 105 1.39 109 1.40
107 0.727 0.769 0.942- 176 1.08 108 1.39 104 1.40
108 0.781 0.857 0.946- 177 1.09 107 1.39 109 1.40
109 0.740 0.942 0.987- 108 1.40 106 1.40 188 1.43
110 0.537 0.465 0.559- 178 1.10 179 1.10 180 1.10 97 1.54
111 0.363 0.517 0.597- 181 1.09 183 1.10 182 1.10 97 1.55
112 0.103 0.161 0.759- 3 1.09
113 0.034 0.810 0.877- 4 1.09
114 0.774 0.762 0.376- 13 1.09
115 0.914 0.807 0.472- 12 1.09
116 0.794 0.054 0.626- 14 1.09
117 0.645 0.074 0.537- 15 1.09
118 0.359 0.644 0.392- 19 1.09
119 0.455 0.793 0.428- 18 1.09
120 0.663 0.717 0.200- 20 1.09
121 0.565 0.569 0.160- 21 1.09
122 0.650 0.280 0.202- 26 1.09
123 0.541 0.387 0.303- 25 1.09
124 0.372 0.459 0.042- 27 1.09
125 0.484 0.359 0.941- 28 1.09
126 0.717 0.293 0.684- 32 1.09
127 0.740 0.340 0.863- 31 1.09
128 0.504 0.143 0.946- 33 1.09
129 0.475 0.103 0.768- 34 1.09
130 0.288 0.394 0.303- 36 1.10
131 0.295 0.502 0.377- 36 1.10
132 0.394 0.415 0.378- 36 1.10
133 0.250 0.494 0.157- 37 1.10
134 0.328 0.593 0.118- 37 1.10
135 0.260 0.603 0.230- 37 1.10
136 0.919 0.279 0.133- 40 1.09
137 0.921 0.215 0.761- 41 1.09
138 0.256 0.708 0.014- 50 1.09
139 0.158 0.556 0.042- 49 1.08
140 0.054 0.569 0.740- 51 1.09
141 0.154 0.718 0.712- 52 1.09
142 0.462 0.703 0.592- 56 1.09
143 0.316 0.684 0.697- 55 1.09
144 0.399 0.946 0.858- 57 1.09
145 0.547 0.963 0.753- 58 1.09
146 0.668 0.105 0.281- 63 1.09
147 0.776 0.008 0.375- 62 1.10
148 0.457 0.910 0.538- 64 1.09
149 0.399 0.020 0.423- 65 1.09
150 0.333 0.913 0.098- 69 1.09
151 0.465 0.958 0.219- 68 1.09
152 0.331 0.245 0.258- 70 1.09
153 0.198 0.199 0.138- 71 1.09
154 0.768 0.832 0.665- 73 1.09
155 0.675 0.811 0.754- 73 1.10
156 0.698 0.933 0.712- 73 1.10
157 0.717 0.721 0.547- 74 1.10
158 0.592 0.703 0.510- 74 1.10
159 0.630 0.677 0.634- 74 1.10
160 0.032 0.512 0.387- 77 1.09
161 0.890 0.764 0.147- 78 1.09
162 0.149 0.137 0.473- 87 1.09
163 0.086 0.014 0.354- 86 1.09
164 0.247 0.784 0.508- 88 1.08
165 0.307 0.908 0.628- 89 1.09
166 0.456 0.312 0.494- 93 1.09
167 0.361 0.159 0.488- 92 1.09
168 0.265 0.208 0.788- 94 1.09
169 0.357 0.363 0.793- 95 1.09
170 0.700 0.595 0.844- 100 1.09
171 0.646 0.498 0.703- 99 1.09
172 0.343 0.525 0.800- 101 1.09
173 0.399 0.623 0.941- 102 1.09
174 0.612 0.005 0.062- 106 1.09
175 0.516 0.847 0.054- 105 1.09
176 0.762 0.703 0.912- 107 1.08
177 0.856 0.859 0.915- 108 1.09
178 0.569 0.540 0.558- 110 1.10
179 0.509 0.451 0.484- 110 1.10
180 0.597 0.412 0.573- 110 1.10
181 0.383 0.594 0.577- 111 1.09
182 0.302 0.519 0.650- 111 1.10
183 0.335 0.481 0.530- 111 1.10
184 0.583 0.175 0.638- 35 1.09
185 0.750 0.416 0.160- 190 1.02
186 0.193 0.035 0.030- 8 1.41 72 1.42 7 1.42
187 0.940 0.943 0.608- 9 1.41 10 1.42 11 1.44
188 0.793 0.033 0.980- 44 1.41 45 1.42 109 1.43
189 0.047 0.461 0.909- 46 1.42 47 1.42 48 1.43
190 0.802 0.466 0.183- 185 1.02 81 1.40 82 1.40
191 0.111 0.814 0.367- 83 1.42 85 1.43 84 1.44
192 0.206 0.189 0.951- 8 1.23
193 0.149 0.869 0.062- 7 1.22
194 0.935 0.783 0.677- 10 1.22
195 0.972 0.113 0.591- 9 1.22
196 0.618 0.852 0.327- 17 1.39 16 1.43
197 0.646 0.262 0.012- 29 1.39 30 1.39
198 0.800 0.086 0.146- 45 1.22
199 0.815 0.030 0.807- 44 1.22
200 0.039 0.400 0.745- 47 1.22
201 0.028 0.466 0.083- 46 1.22
202 0.271 0.806 0.853- 53 1.39 54 1.39
203 0.481 0.139 0.304- 67 1.37 66 1.40
204 0.881 0.369 0.302- 82 1.22
205 0.762 0.592 0.072- 81 1.22
206 0.024 0.910 0.248- 84 1.22
207 0.164 0.669 0.452- 83 1.23
208 0.252 0.087 0.641- 91 1.38 90 1.38
209 0.570 0.684 0.980- 104 1.38 103 1.39
LATTYP: Found a simple cubic cell.
ALAT = 13.5046362000
Lattice vectors:
A1 = ( 13.5046362000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 13.5046362000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 13.5046362000)
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 : 2462.9107
direct lattice vectors reciprocal lattice vectors
13.504636200 0.000000000 0.000000000 0.074048644 0.000000000 0.000000000
0.000000000 13.504636200 0.000000000 0.000000000 0.074048644 0.000000000
0.000000000 0.000000000 13.504636200 0.000000000 0.000000000 0.074048644
length of vectors
13.504636200 13.504636200 13.504636200 0.074048644 0.074048644 0.074048644
position of ions in fractional coordinates (direct lattice)
0.100513490 0.954121070 0.909537330
0.119608730 0.050429900 0.876388020
0.088873150 0.085413880 0.784773920
0.049853690 0.885347610 0.851630220
0.020668290 0.919711340 0.758779830
0.037727840 0.017000880 0.727844540
0.147105060 0.942402870 0.008934060
0.176524790 0.103516920 0.953151720
0.983191790 0.034586210 0.634386210
0.961881500 0.869393490 0.680348410
0.855165750 0.936739140 0.544732030
0.849478030 0.854495310 0.475265510
0.769206380 0.828174580 0.421532500
0.782385180 0.002170230 0.565303220
0.686059170 0.007290560 0.513899410
0.673120550 0.884537320 0.411801490
0.568099100 0.763071050 0.319236940
0.481456550 0.741738480 0.372107150
0.426674700 0.657029790 0.350074010
0.597677450 0.698807050 0.243905420
0.541319460 0.615144480 0.221538890
0.454806080 0.591947520 0.274207080
0.386988350 0.505789370 0.242262250
0.447342720 0.432451370 0.180501510
0.526400040 0.380344560 0.223746970
0.589807490 0.321568550 0.167593420
0.432597920 0.420368040 0.078821000
0.495888170 0.363107540 0.020673100
0.575482330 0.314931190 0.065120930
0.625607590 0.241498110 0.912916000
0.684455310 0.285578580 0.840555410
0.670572270 0.259778260 0.741359750
0.550745840 0.174863680 0.887833060
0.535594540 0.152106520 0.788396600
0.596117120 0.193250470 0.715250460
0.339205460 0.451400870 0.330401210
0.301286740 0.551658850 0.182681200
0.877799900 0.164190150 0.908765160
0.875956320 0.181162740 0.010872610
0.919619290 0.264947630 0.052952450
0.921726210 0.228462420 0.841149030
0.965290390 0.311393950 0.883256360
0.964042040 0.329322960 0.985286000
0.826106880 0.069814870 0.888066960
0.819888710 0.097861480 0.058386280
0.015464720 0.425004790 0.003095070
0.019608620 0.392840080 0.833412760
0.101487860 0.549640510 0.892764580
0.158215770 0.590205030 0.969718890
0.214040810 0.675017660 0.953565110
0.099754730 0.597089370 0.800201150
0.157118250 0.681475570 0.784158960
0.215828290 0.719555250 0.860480350
0.347997680 0.813804870 0.785328770
0.365039130 0.746825850 0.709052120
0.448810730 0.757519050 0.649850860
0.412722660 0.893539360 0.798550810
0.496191340 0.902180730 0.738515030
0.517724150 0.833157590 0.663653220
0.617137330 0.833916900 0.606995930
0.617416730 0.910051550 0.515026400
0.699298370 0.996923340 0.399828450
0.633201960 0.060460820 0.338874350
0.513670290 0.943791200 0.492181190
0.479285740 0.009530750 0.425580300
0.535466070 0.067224370 0.354940640
0.406083810 0.105402800 0.243213330
0.406302460 0.010693430 0.200913030
0.332708840 0.985663800 0.133235620
0.330130670 0.172519370 0.222437090
0.256412570 0.146975060 0.155693860
0.259061550 0.054398960 0.109166300
0.694462800 0.855064890 0.688154250
0.639597950 0.727689980 0.571586810
0.886779410 0.611926660 0.202938400
0.924770800 0.542728150 0.270677590
0.001416620 0.565489450 0.335420240
0.920348550 0.709539980 0.198083590
0.994839100 0.733249680 0.265562800
0.034580890 0.662981730 0.330154670
0.809345630 0.560698100 0.142627710
0.870024460 0.447420500 0.257982680
0.111307200 0.711130720 0.391675480
0.041961000 0.830663160 0.287644760
0.158710410 0.888701590 0.424321250
0.135459910 0.989814320 0.413078060
0.171418450 0.059775080 0.480314000
0.225096850 0.860711230 0.499453000
0.259209770 0.930441490 0.566719450
0.230136510 0.029050280 0.559814480
0.304414160 0.174725230 0.636567810
0.359520160 0.204088940 0.554596680
0.413470100 0.291861760 0.559383530
0.305135480 0.231850650 0.722794540
0.358485930 0.319868140 0.725318600
0.412877740 0.352806840 0.643492780
0.453812010 0.458696880 0.636691010
0.488980160 0.504642790 0.735382920
0.589259450 0.524877520 0.754016500
0.621554560 0.581828030 0.834517690
0.422090710 0.538173770 0.807821200
0.452722060 0.594923710 0.888177900
0.551945980 0.621440040 0.899939780
0.630463050 0.766199610 0.978552450
0.590707180 0.850867260 0.023750670
0.644445820 0.938761550 0.028142210
0.727249930 0.768965250 0.941775410
0.780808850 0.856983260 0.945837810
0.739518780 0.942291360 0.987226190
0.537167190 0.465453280 0.559057470
0.363297110 0.517399550 0.596651480
0.102642760 0.160692390 0.759480710
0.034483910 0.810304420 0.876909080
0.773719410 0.761699650 0.375683660
0.914483640 0.806623640 0.472081640
0.793824750 0.054016410 0.626055470
0.645265710 0.073572070 0.536569800
0.358677710 0.643855210 0.391799380
0.454616530 0.792902940 0.428168480
0.662799910 0.717390690 0.199922500
0.564590400 0.568915200 0.159649030
0.649674370 0.279755620 0.202463050
0.540568670 0.386946810 0.303099670
0.372075190 0.458594880 0.041694940
0.484343560 0.358571980 0.940990880
0.717406400 0.292867530 0.684344810
0.740006780 0.339770810 0.862654540
0.504016390 0.143437510 0.945824070
0.474913650 0.103294170 0.767510480
0.288053510 0.394321500 0.302734610
0.295355670 0.501997720 0.376605630
0.394078400 0.414764740 0.377667980
0.249729160 0.493889220 0.157210770
0.328443670 0.593427880 0.118443510
0.259821970 0.603209260 0.230106950
0.918791470 0.278576820 0.132636220
0.921309500 0.215165800 0.761460730
0.256253910 0.708208390 0.013771560
0.157891830 0.556069800 0.042406130
0.054330290 0.568677430 0.740199430
0.153695550 0.718103350 0.712356810
0.461723540 0.702916750 0.592122330
0.315742370 0.684481160 0.696822040
0.398988880 0.946465280 0.858135480
0.547241140 0.962866690 0.752997670
0.667616180 0.104750550 0.280743220
0.775859640 0.007558740 0.375140510
0.456610700 0.909716340 0.537646370
0.399102540 0.020020130 0.423163170
0.333221990 0.913154410 0.097793900
0.464893580 0.958204170 0.219291300
0.331089400 0.244941010 0.257812420
0.197901080 0.199444120 0.137901560
0.768479530 0.832168940 0.665492920
0.674873690 0.811085880 0.753686950
0.697609700 0.932659350 0.711657030
0.716775290 0.721367970 0.547473150
0.592378110 0.703063020 0.510291710
0.629740030 0.676562250 0.634056450
0.032257210 0.511867970 0.387358860
0.889573540 0.763699230 0.146603850
0.148650710 0.136940030 0.473499150
0.086423480 0.013533530 0.353873530
0.246990810 0.783920150 0.507880670
0.306746710 0.907859740 0.627764290
0.456260620 0.312428320 0.494164380
0.361252950 0.159335510 0.487616300
0.264715730 0.207620850 0.788284650
0.356881890 0.363341060 0.793305560
0.700421620 0.594960120 0.843748870
0.645769890 0.497962360 0.703093340
0.342799860 0.524846970 0.799872310
0.398745710 0.623413020 0.940891210
0.611981000 0.004682400 0.061578710
0.516033600 0.846905870 0.054187590
0.762419430 0.703231310 0.911869300
0.855501900 0.859373670 0.915381520
0.568836930 0.540191840 0.557695180
0.508733270 0.451150690 0.484347640
0.597178210 0.412289140 0.573405610
0.382810250 0.593501860 0.576628470
0.302173990 0.518642080 0.650249520
0.334963460 0.480713250 0.530056440
0.582757840 0.175114420 0.637788030
0.749750750 0.415537560 0.159540030
0.192533560 0.034790820 0.030264340
0.940116860 0.942738120 0.608389120
0.793214990 0.033142960 0.979904590
0.046633460 0.460955540 0.909213260
0.801572690 0.465651940 0.182512940
0.110798470 0.813603920 0.366930720
0.205842470 0.189426580 0.950987040
0.148770580 0.869393980 0.062230210
0.935196170 0.782847990 0.677331640
0.972174030 0.113422100 0.591307990
0.618260330 0.852218820 0.327445780
0.645724580 0.262211260 0.012056480
0.799981180 0.085772670 0.145651590
0.814524440 0.029955850 0.807488950
0.038792880 0.400170270 0.745407670
0.028067260 0.465935670 0.082972290
0.270762540 0.806061740 0.852720710
0.480728830 0.138768130 0.303699650
0.880873180 0.368900820 0.301819190
0.762495600 0.591574750 0.071559800
0.024379520 0.910019050 0.248461270
0.164091280 0.668940590 0.452319670
0.251871860 0.087215360 0.641417360
0.570164860 0.683603460 0.980038730
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
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
----------------------------------------------------------------------------------------
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)
0.074048644 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.074048644 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.074048644 0.000000000 0.000000000 1.000000000
Length of vectors
0.074048644 0.074048644 0.074048644
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
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The number of bands has been changed from the values supplied in |
| the INCAR file. This is a result of running the parallel version. |
| The orbitals not found in the WAVECAR file will be initialized with |
| random numbers, which is usually adequate. For correlated |
| calculations, however, you should redo the groundstate calculation. |
| I found NBANDS = 866. Now, NBANDS = 867. |
| |
-----------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 867
number of dos NEDOS = 301 number of ions NIONS = 209
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 729000
max r-space proj IRMAX = 6118 max aug-charges IRDMAX= 4039
dimension x,y,z NGX = 90 NGY = 90 NGZ = 90
dimension x,y,z NGXF= 180 NGYF= 180 NGZF= 180
support grid NGXF= 180 NGYF= 180 NGZF= 180
ions per type = 111 74 6 18
NGX,Y,Z is equivalent to a cutoff of 11.08, 11.08, 11.08 a.u.
NGXF,Y,Z is equivalent to a cutoff of 22.16, 22.16, 22.16 a.u.
SYSTEM = Optical_timeev_PMDABAPP_3_geofrom1074
POSCAR = Optical_timeev_PMDABAPP_3_geofrom1074
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura 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. 22.02 22.02 22.02*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 = -0.00025 -0.00025 -0.00025 -0.00025
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 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= -0.417E-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 1.00 14.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 5.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.32 0.75 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 656.0000 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 = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.29E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.78 79.52
Fermi-wavevector in a.u.,A,eV,Ry = 1.053319 1.990484 15.095402 1.109481
Thomas-Fermi vector in A = 2.188436
Write flags
LWAVE = T write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T 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
--------------------------------------------------------------------------------------------------------
Static calculation
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 539
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 : 2462.91
direct lattice vectors reciprocal lattice vectors
13.504636200 0.000000000 0.000000000 0.074048644 0.000000000 0.000000000
0.000000000 13.504636200 0.000000000 0.000000000 0.074048644 0.000000000
0.000000000 0.000000000 13.504636200 0.000000000 0.000000000 0.074048644
length of vectors
13.504636200 13.504636200 13.504636200 0.074048644 0.074048644 0.074048644
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)
0.10051349 0.95412107 0.90953733
0.11960873 0.05042990 0.87638802
0.08887315 0.08541388 0.78477392
0.04985369 0.88534761 0.85163022
0.02066829 0.91971134 0.75877983
0.03772784 0.01700088 0.72784454
0.14710506 0.94240287 0.00893406
0.17652479 0.10351692 0.95315172
0.98319179 0.03458621 0.63438621
0.96188150 0.86939349 0.68034841
0.85516575 0.93673914 0.54473203
0.84947803 0.85449531 0.47526551
0.76920638 0.82817458 0.42153250
0.78238518 0.00217023 0.56530322
0.68605917 0.00729056 0.51389941
0.67312055 0.88453732 0.41180149
0.56809910 0.76307105 0.31923694
0.48145655 0.74173848 0.37210715
0.42667470 0.65702979 0.35007401
0.59767745 0.69880705 0.24390542
0.54131946 0.61514448 0.22153889
0.45480608 0.59194752 0.27420708
0.38698835 0.50578937 0.24226225
0.44734272 0.43245137 0.18050151
0.52640004 0.38034456 0.22374697
0.58980749 0.32156855 0.16759342
0.43259792 0.42036804 0.07882100
0.49588817 0.36310754 0.02067310
0.57548233 0.31493119 0.06512093
0.62560759 0.24149811 0.91291600
0.68445531 0.28557858 0.84055541
0.67057227 0.25977826 0.74135975
0.55074584 0.17486368 0.88783306
0.53559454 0.15210652 0.78839660
0.59611712 0.19325047 0.71525046
0.33920546 0.45140087 0.33040121
0.30128674 0.55165885 0.18268120
0.87779990 0.16419015 0.90876516
0.87595632 0.18116274 0.01087261
0.91961929 0.26494763 0.05295245
0.92172621 0.22846242 0.84114903
0.96529039 0.31139395 0.88325636
0.96404204 0.32932296 0.98528600
0.82610688 0.06981487 0.88806696
0.81988871 0.09786148 0.05838628
0.01546472 0.42500479 0.00309507
0.01960862 0.39284008 0.83341276
0.10148786 0.54964051 0.89276458
0.15821577 0.59020503 0.96971889
0.21404081 0.67501766 0.95356511
0.09975473 0.59708937 0.80020115
0.15711825 0.68147557 0.78415896
0.21582829 0.71955525 0.86048035
0.34799768 0.81380487 0.78532877
0.36503913 0.74682585 0.70905212
0.44881073 0.75751905 0.64985086
0.41272266 0.89353936 0.79855081
0.49619134 0.90218073 0.73851503
0.51772415 0.83315759 0.66365322
0.61713733 0.83391690 0.60699593
0.61741673 0.91005155 0.51502640
0.69929837 0.99692334 0.39982845
0.63320196 0.06046082 0.33887435
0.51367029 0.94379120 0.49218119
0.47928574 0.00953075 0.42558030
0.53546607 0.06722437 0.35494064
0.40608381 0.10540280 0.24321333
0.40630246 0.01069343 0.20091303
0.33270884 0.98566380 0.13323562
0.33013067 0.17251937 0.22243709
0.25641257 0.14697506 0.15569386
0.25906155 0.05439896 0.10916630
0.69446280 0.85506489 0.68815425
0.63959795 0.72768998 0.57158681
0.88677941 0.61192666 0.20293840
0.92477080 0.54272815 0.27067759
0.00141662 0.56548945 0.33542024
0.92034855 0.70953998 0.19808359
0.99483910 0.73324968 0.26556280
0.03458089 0.66298173 0.33015467
0.80934563 0.56069810 0.14262771
0.87002446 0.44742050 0.25798268
0.11130720 0.71113072 0.39167548
0.04196100 0.83066316 0.28764476
0.15871041 0.88870159 0.42432125
0.13545991 0.98981432 0.41307806
0.17141845 0.05977508 0.48031400
0.22509685 0.86071123 0.49945300
0.25920977 0.93044149 0.56671945
0.23013651 0.02905028 0.55981448
0.30441416 0.17472523 0.63656781
0.35952016 0.20408894 0.55459668
0.41347010 0.29186176 0.55938353
0.30513548 0.23185065 0.72279454
0.35848593 0.31986814 0.72531860
0.41287774 0.35280684 0.64349278
0.45381201 0.45869688 0.63669101
0.48898016 0.50464279 0.73538292
0.58925945 0.52487752 0.75401650
0.62155456 0.58182803 0.83451769
0.42209071 0.53817377 0.80782120
0.45272206 0.59492371 0.88817790
0.55194598 0.62144004 0.89993978
0.63046305 0.76619961 0.97855245
0.59070718 0.85086726 0.02375067
0.64444582 0.93876155 0.02814221
0.72724993 0.76896525 0.94177541
0.78080885 0.85698326 0.94583781
0.73951878 0.94229136 0.98722619
0.53716719 0.46545328 0.55905747
0.36329711 0.51739955 0.59665148
0.10264276 0.16069239 0.75948071
0.03448391 0.81030442 0.87690908
0.77371941 0.76169965 0.37568366
0.91448364 0.80662364 0.47208164
0.79382475 0.05401641 0.62605547
0.64526571 0.07357207 0.53656980
0.35867771 0.64385521 0.39179938
0.45461653 0.79290294 0.42816848
0.66279991 0.71739069 0.19992250
0.56459040 0.56891520 0.15964903
0.64967437 0.27975562 0.20246305
0.54056867 0.38694681 0.30309967
0.37207519 0.45859488 0.04169494
0.48434356 0.35857198 0.94099088
0.71740640 0.29286753 0.68434481
0.74000678 0.33977081 0.86265454
0.50401639 0.14343751 0.94582407
0.47491365 0.10329417 0.76751048
0.28805351 0.39432150 0.30273461
0.29535567 0.50199772 0.37660563
0.39407840 0.41476474 0.37766798
0.24972916 0.49388922 0.15721077
0.32844367 0.59342788 0.11844351
0.25982197 0.60320926 0.23010695
0.91879147 0.27857682 0.13263622
0.92130950 0.21516580 0.76146073
0.25625391 0.70820839 0.01377156
0.15789183 0.55606980 0.04240613
0.05433029 0.56867743 0.74019943
0.15369555 0.71810335 0.71235681
0.46172354 0.70291675 0.59212233
0.31574237 0.68448116 0.69682204
0.39898888 0.94646528 0.85813548
0.54724114 0.96286669 0.75299767
0.66761618 0.10475055 0.28074322
0.77585964 0.00755874 0.37514051
0.45661070 0.90971634 0.53764637
0.39910254 0.02002013 0.42316317
0.33322199 0.91315441 0.09779390
0.46489358 0.95820417 0.21929130
0.33108940 0.24494101 0.25781242
0.19790108 0.19944412 0.13790156
0.76847953 0.83216894 0.66549292
0.67487369 0.81108588 0.75368695
0.69760970 0.93265935 0.71165703
0.71677529 0.72136797 0.54747315
0.59237811 0.70306302 0.51029171
0.62974003 0.67656225 0.63405645
0.03225721 0.51186797 0.38735886
0.88957354 0.76369923 0.14660385
0.14865071 0.13694003 0.47349915
0.08642348 0.01353353 0.35387353
0.24699081 0.78392015 0.50788067
0.30674671 0.90785974 0.62776429
0.45626062 0.31242832 0.49416438
0.36125295 0.15933551 0.48761630
0.26471573 0.20762085 0.78828465
0.35688189 0.36334106 0.79330556
0.70042162 0.59496012 0.84374887
0.64576989 0.49796236 0.70309334
0.34279986 0.52484697 0.79987231
0.39874571 0.62341302 0.94089121
0.61198100 0.00468240 0.06157871
0.51603360 0.84690587 0.05418759
0.76241943 0.70323131 0.91186930
0.85550190 0.85937367 0.91538152
0.56883693 0.54019184 0.55769518
0.50873327 0.45115069 0.48434764
0.59717821 0.41228914 0.57340561
0.38281025 0.59350186 0.57662847
0.30217399 0.51864208 0.65024952
0.33496346 0.48071325 0.53005644
0.58275784 0.17511442 0.63778803
0.74975075 0.41553756 0.15954003
0.19253356 0.03479082 0.03026434
0.94011686 0.94273812 0.60838912
0.79321499 0.03314296 0.97990459
0.04663346 0.46095554 0.90921326
0.80157269 0.46565194 0.18251294
0.11079847 0.81360392 0.36693072
0.20584247 0.18942658 0.95098704
0.14877058 0.86939398 0.06223021
0.93519617 0.78284799 0.67733164
0.97217403 0.11342210 0.59130799
0.61826033 0.85221882 0.32744578
0.64572458 0.26221126 0.01205648
0.79998118 0.08577267 0.14565159
0.81452444 0.02995585 0.80748895
0.03879288 0.40017027 0.74540767
0.02806726 0.46593567 0.08297229
0.27076254 0.80606174 0.85272071
0.48072883 0.13876813 0.30369965
0.88087318 0.36890082 0.30181919
0.76249560 0.59157475 0.07155980
0.02437952 0.91001905 0.24846127
0.16409128 0.66894059 0.45231967
0.25187186 0.08721536 0.64141736
0.57016486 0.68360346 0.98003873
position of ions in cartesian coordinates (Angst):
1.35739812 12.88505794 12.28297075
1.61527238 0.68103745 11.83530138
1.20019956 1.15348338 10.59808629
0.67325595 11.95629738 11.50095630
0.27911774 12.42036706 10.24704556
0.50950075 0.22959070 9.82927572
1.98660032 12.72680791 0.12065123
2.38390307 1.39795835 12.87196722
13.27764744 0.46707418 8.56715498
12.98985973 11.74084280 9.18785777
11.54870234 12.65032130 7.35640789
11.47189176 11.53964830 6.41828781
10.38785232 11.18419641 5.69264306
10.56582722 0.02930817 7.63421433
9.26497950 0.09845636 6.94002458
9.09024815 11.94535471 5.56122931
7.67197167 10.30499693 4.31117874
6.50189555 10.01690833 5.02517169
5.76208660 8.87294829 4.72762215
8.07141653 9.43713498 3.29385396
7.31032238 8.30730241 2.99180211
6.14199065 7.99403591 3.70306686
5.22613688 6.83050144 3.27166355
6.04120069 5.84009843 2.43760723
7.10884104 5.13641491 3.02162143
7.96513558 4.34266628 2.26328817
5.84207753 5.67691745 1.06444893
6.69678933 4.90363523 0.27918269
7.77167951 4.25303115 0.87943447
8.44860291 3.26134412 12.32859846
9.24331996 3.85663483 11.35139502
9.05583455 3.50821089 10.01179372
7.43762221 2.36147038 11.98986248
7.23300941 2.05414322 10.64700926
8.05034484 2.60977729 9.65919725
4.58084633 6.09600453 4.46194814
4.06876782 7.44995208 2.46704315
11.85436831 2.21732824 12.27254288
11.82947143 2.44653690 0.14683064
12.41912395 3.57802136 0.71510357
12.44757714 3.08530187 11.35941164
13.03589554 4.20526201 11.92805581
13.01903703 4.44738677 13.30592898
11.15627288 0.94282442 11.99302122
11.07229875 1.32158369 0.78848547
0.20884542 5.73953507 0.04179779
0.26480728 5.30516237 11.25493613
1.37055663 7.42269513 12.05646087
2.13664641 7.97050421 13.09570083
2.89054327 9.11586793 12.87754990
1.34715134 8.06347472 10.80642542
2.12182481 9.20307965 10.58978148
2.91468254 9.71733188 11.62047408
4.69958207 10.99013871 10.60557934
4.92972065 10.08561141 9.57549093
6.06102563 10.23001918 8.77599945
5.57366937 12.06692399 10.78413818
6.70088353 12.18362255 9.97337681
6.99167630 11.25149015 8.96239530
8.33421513 11.26174436 8.19725921
8.33798832 12.28991511 6.95524417
9.44377008 13.46308703 5.39953776
8.55116211 0.81650138 4.57637481
6.93693039 12.74555680 6.64672792
6.47257955 0.12870931 5.74730713
7.23127447 0.90784066 4.79334422
5.48401412 1.42342647 3.28450754
5.48696691 0.14441088 2.71325738
4.49311184 13.31103103 1.79929858
4.45829460 2.32981133 3.00393198
3.46275847 1.98484472 2.10258894
3.49853199 0.73463816 1.47425117
9.37846747 11.54734027 9.29327280
8.63753763 9.82718845 7.71907193
11.97563332 8.26384692 2.74060926
12.48869322 7.32934622 3.65540238
0.01913094 7.63672930 4.52972832
12.42897234 9.58207930 2.67504682
13.43494012 9.90227017 3.58632900
0.46700234 8.95332707 4.45861871
10.92991829 7.57202386 1.92613534
11.74936382 6.04225108 3.48396224
1.50316324 9.60356166 5.28943487
0.56666804 11.21780378 3.88453784
2.14332635 12.00159166 5.73030411
1.82933680 13.36708230 5.57846892
2.31494381 0.80724071 6.48646583
3.03985107 11.62359203 6.74493106
3.50053364 12.56527383 7.65334000
3.10790984 0.39231346 7.56009089
4.11100248 2.35960067 8.59661669
4.85518897 2.75614689 7.48962640
5.58376328 3.94148689 7.55427107
4.12074365 3.13105868 9.76107731
4.84122207 4.31970286 9.79516382
5.57576367 4.76452802 8.69013589
6.12856610 6.19453449 8.59828046
6.60349917 6.81501729 9.93107880
7.95773450 7.08827996 10.18271852
8.39386821 7.85737588 11.26985781
5.70018148 7.26784098 10.90933142
6.11384672 8.03422827 11.99451942
7.45382966 8.39232166 12.15335933
8.51417413 10.34724699 13.21499484
7.97728557 11.49065280 0.32074416
8.70300635 12.67763321 0.38005031
9.82124573 10.38459595 12.71833429
10.54453946 11.57324716 12.77319553
9.98693209 12.72530201 13.33213054
7.25424748 6.28577721 7.54986775
4.90619530 6.98729269 8.05756118
1.38615313 2.17009227 10.25651069
0.46569266 10.94286640 11.84233811
10.44879915 10.28647667 5.07347115
12.34976887 10.89315881 6.37529080
10.72031446 0.72947197 8.45465136
8.71407867 0.99356404 7.24617994
4.84381199 8.69503038 5.29110809
6.13943085 10.70786575 5.78225955
8.95087166 9.68810028 2.69988063
7.62458795 7.68299280 2.15600207
8.77361602 3.77799787 2.73418983
7.30018323 5.22557590 4.09325078
5.02474008 6.19315702 0.56307500
6.54088357 4.84238414 12.70773950
9.68831244 3.95506945 9.24182769
9.99352235 4.58848118 11.64983573
6.80655799 1.93707139 12.77300997
6.41353607 1.39495019 10.36494981
3.89005786 5.32516840 4.08832077
3.98867087 6.77929658 5.08592202
5.32188543 5.60124692 5.10026867
3.37250145 6.66979424 2.12307426
4.43551228 8.01402763 1.59953651
3.50880118 8.14612161 3.10751065
12.40794455 3.76207861 1.79120390
12.44194963 2.90573585 10.28325014
3.46061583 9.56409666 0.18597991
2.13227172 7.50952035 0.57267936
0.73371080 7.67978181 9.99612402
2.07560249 9.69772450 9.62011956
6.23540843 9.49263499 7.99639665
4.26398584 9.24366905 9.41032815
5.38819967 12.78166928 11.58880747
7.39029251 13.00316436 10.16895959
9.01591363 1.41461807 3.79133505
10.47770218 0.10207803 5.06613611
6.16636139 12.28538822 7.26071863
5.38973461 0.27036457 5.71466466
4.50004175 12.33181810 1.32067104
6.27821867 12.94019872 2.96144923
4.47124190 3.30783923 3.48166294
2.67258209 2.69342028 1.86231040
10.37803648 11.23813879 8.98723978
9.11392366 10.95341974 10.17826807
9.42096521 12.59522522 9.61066929
9.67978953 9.74181200 7.39342572
7.99985087 9.49461031 6.89130390
8.50441001 9.13672705 8.56270169
0.43562189 6.91259072 5.23114048
12.01336703 10.31348027 1.97983166
2.00747376 1.84932529 6.39443376
1.16711766 0.18276540 4.77893328
3.33552103 10.58655644 6.85874368
4.14250272 12.26031551 8.47772836
6.16163369 4.21923080 6.67351017
4.87858967 2.15176810 6.58508074
3.57488963 2.80384405 10.64549742
4.81956009 4.90678883 10.71330298
9.45893916 8.03471997 11.39452153
8.72088743 6.72480051 9.49501977
4.62938740 7.08786739 10.80198455
5.38491575 8.41896604 12.70639349
8.26458077 0.06323411 0.83159808
6.96884603 11.43715567 0.73178369
10.29619703 9.49688301 12.31446316
11.55324193 11.60552877 12.36189441
7.68193580 7.29509428 7.53147052
6.87025773 6.09262594 6.54093867
8.06467447 5.56781484 7.74363416
5.16971316 8.01502670 7.78715771
4.08074980 7.00407261 8.78138321
4.52355967 6.49185756 7.15821939
7.86993262 2.36485654 8.61309532
10.12511112 5.61168358 2.15453006
2.60009568 0.46983737 0.40870890
12.69593618 12.73133534 8.21607373
10.71207987 0.44758362 13.23325500
0.62976791 6.22503687 12.27859430
10.82494757 6.28846005 2.46477086
1.49629303 10.98742495 4.95526588
2.77982767 2.55813705 12.84273401
2.00909256 11.74084941 0.84039635
12.62948405 10.57207730 9.14711738
13.12885660 1.53172420 7.98539929
8.34938083 11.50890513 4.42203613
8.72027554 3.54106767 0.16281838
10.80345480 1.15832870 1.96697173
10.99985624 0.40454286 10.90484451
0.52388373 5.40415391 10.06645940
0.37903814 6.29229172 1.12051059
3.65654960 10.88557055 11.51568297
6.49206796 1.87401311 4.10135329
11.89587183 4.98187137 4.07595836
10.29722568 7.98900178 0.96638907
0.32923655 12.28947621 3.35537906
2.21599304 9.03379931 6.10841259
3.40143784 1.17781171 8.66210810
7.69986901 9.23181603 13.23506651
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44473
maximum and minimum number of plane-waves per node : 44473 44473
maximum number of plane-waves: 44473
maximum index in each direction:
IXMAX= 22 IYMAX= 22 IZMAX= 22
IXMIN= -22 IYMIN= -22 IZMIN= -22
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
NGX is ok and might be reduce to 90
NGY is ok and might be reduce to 90
NGZ is ok and might be reduce to 90
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 553448. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 71118. kBytes
fftplans : 68855. kBytes
grid : 170467. kBytes
one-center: 642. kBytes
wavefun : 212366. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 45 NGY = 45 NGZ = 45
(NGX =180 NGY =180 NGZ =180)
gives a total of 91125 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 656.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 5898
Maximum index for augmentation-charges 1257 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.131
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1734
total energy-change (2. order) : 0.2255785E+04 (-0.2370534E+05)
number of electron 656.0000000 magnetization
augmentation part 656.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 800.65433459
Ewald energy TEWEN = -3150.98331181
-Hartree energ DENC = -20415.22436956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2252.10932870
PAW double counting = 19671.35215215 -19774.73512948
entropy T*S EENTRO = -0.03459532
eigenvalues EBANDS = -3749.48123178
atomic energy EATOM = 26622.12821008
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2255.78538758 eV
energy without entropy = 2255.81998290 energy(sigma->0) = 2255.79691935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) :-0.3588705E+04 (-0.3414459E+04)
number of electron 656.0000000 magnetization
augmentation part 656.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 800.65433459
Ewald energy TEWEN = -3150.98331181
-Hartree energ DENC = -20415.22436956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2252.10932870
PAW double counting = 19671.35215215 -19774.73512948
entropy T*S EENTRO = 0.03990703
eigenvalues EBANDS = -7338.26112210
atomic energy EATOM = 26622.12821008
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1332.92000039 eV
energy without entropy = -1332.95990742 energy(sigma->0) = -1332.93330274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) :-0.2171622E+03 (-0.2131386E+03)
number of electron 656.0000000 magnetization
augmentation part 656.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 800.65433459
Ewald energy TEWEN = -3150.98331181
-Hartree energ DENC = -20415.22436956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2252.10932870
PAW double counting = 19671.35215215 -19774.73512948
entropy T*S EENTRO = 0.05954601
eigenvalues EBANDS = -7555.44299341
atomic energy EATOM = 26622.12821008
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1550.08223272 eV
energy without entropy = -1550.14177873 energy(sigma->0) = -1550.10208139
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