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 2024.04.25 21:00:25
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 = Optical spectra, MC-H30, from job 697
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 0
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
NBANDS = 1896
ICHARG = 11
LOPTICS = .TRUE.
CSHIFT = 0.1
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NEDOS = 3000
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: Optical spectra, MC-H30, from job 697
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 0.077 0.050 0.050- 66 1.63 51 1.63 65 1.65 53 1.70
2 0.240 0.134 0.362- 86 1.62 52 1.63 106 1.63 57 1.68
3 0.180 0.267 0.208- 55 1.62 54 1.65 56 1.65 52 1.66
4 0.260 0.047 0.924- 94 1.63 60 1.64 113 1.65 65 1.65
5 0.145 0.166 0.633- 64 1.69 152 1.71 61 1.72 75 1.78 59 1.83
6 0.338 0.169 0.753- 62 1.62 60 1.64 64 1.65 63 1.73
7 0.029 0.362 0.979- 69 1.67 81 1.72 82 1.74 67 1.77 169 1.90
8 0.190 0.422 0.351- 54 1.61 120 1.62 68 1.67 73 1.67
9 0.047 0.526 0.120- 197 1.47 160 1.63 69 1.63 83 1.65
10 0.084 0.540 0.646- 80 1.59 167 1.63 91 1.64 77 1.65
11 0.237 0.493 0.808- 80 1.70 76 1.72 78 1.73 127 1.76 79 1.76
12 0.121 0.683 0.989- 83 1.62 98 1.64 85 1.64 97 1.69
13 0.291 0.811 0.451- 89 1.62 84 1.64 135 1.64 70 1.67
14 0.131 0.850 0.126- 88 1.63 175 1.63 51 1.63 85 1.63
15 0.275 0.931 0.284- 88 1.61 87 1.62 86 1.63 84 1.64
16 0.136 0.735 0.582- 90 1.61 89 1.61 91 1.63 93 1.68
17 0.240 0.876 0.790- 95 1.62 94 1.63 92 1.68 96 1.69
18 0.446 0.032 0.040- 101 1.63 112 1.63 99 1.63 113 1.64
19 0.365 0.234 0.102- 114 1.62 101 1.62 55 1.62 104 1.64
20 0.528 0.322 0.206- 104 1.60 118 1.63 103 1.65 100 1.68
21 0.439 0.203 0.433- 187 1.47 106 1.62 108 1.69 105 1.70
22 0.625 0.014 0.898- 107 1.60 112 1.62 137 1.62 155 1.71
23 0.640 0.179 0.749- 107 1.62 109 1.64 110 1.73 111 1.76
24 0.369 0.405 0.971- 127 1.61 128 1.62 114 1.64 115 1.65
25 0.606 0.534 0.231- 203 1.46 118 1.62 116 1.65 117 1.68
26 0.329 0.430 0.525- 120 1.63 123 1.65 119 1.66 121 1.69
27 0.549 0.641 0.737- 125 1.61 124 1.62 122 1.69 126 1.69
28 0.413 0.747 0.984- 188 1.46 130 1.64 138 1.64 139 1.68
29 0.564 0.691 0.375- 134 1.62 116 1.65 129 1.67 178 1.68
30 0.443 0.857 0.172- 87 1.62 130 1.63 99 1.64 133 1.68
31 0.482 0.795 0.534- 189 1.47 135 1.62 134 1.64 136 1.70
32 0.612 0.788 0.886- 137 1.62 138 1.62 186 1.62 124 1.63
33 0.909 0.132 0.285- 58 1.61 146 1.64 141 1.65 174 1.70
34 0.691 0.335 0.083- 156 1.64 103 1.64 145 1.65 142 1.68 35 2.66
35 0.839 0.307 0.198- 143 1.61 141 1.61 145 1.66 144 1.70 34 2.66
36 0.752 0.046 0.407- 150 1.62 148 1.64 146 1.64 147 1.68
37 0.917 0.044 0.902- 66 1.61 149 1.61 182 1.67 154 1.67
38 0.944 0.199 0.747- 149 1.63 152 1.65 151 1.68 153 1.71
39 0.577 0.483 0.972- 115 1.59 156 1.63 170 1.69 158 1.69
40 0.900 0.414 0.373- 157 1.62 143 1.62 162 1.62 74 1.70
41 0.931 0.609 0.300- 161 1.61 160 1.62 157 1.65 159 1.65
42 0.716 0.407 0.481- 204 1.48 163 1.63 165 1.64 162 1.66
43 0.711 0.604 0.591- 165 1.60 168 1.62 125 1.64 179 1.68
44 0.880 0.602 0.727- 167 1.61 166 1.61 168 1.62 164 1.65
45 0.786 0.758 0.013- 185 1.61 173 1.62 186 1.63 171 1.63
46 0.975 0.760 0.437- 172 1.60 90 1.62 159 1.63 177 1.68
47 0.778 0.919 0.161- 176 1.60 140 1.62 173 1.63 132 1.68
48 0.982 0.886 0.259- 196 1.47 172 1.61 176 1.61 175 1.65
49 0.955 0.760 0.874- 166 1.60 185 1.61 98 1.62 180 1.70
50 0.817 0.911 0.567- 190 1.48 148 1.62 181 1.67 184 1.68
51 0.088 0.935 0.059- 1 1.63 14 1.63
52 0.162 0.198 0.303- 2 1.63 3 1.66
53 0.063 0.096 0.162- 174 1.49 1 1.70
54 0.227 0.363 0.259- 8 1.61 3 1.65
55 0.257 0.215 0.140- 3 1.62 19 1.62
56 0.080 0.300 0.156- 67 1.48 3 1.65
57 0.185 0.092 0.460- 61 1.50 2 1.68
58 0.981 0.177 0.363- 207 0.98 33 1.61
59 0.114 0.040 0.618- 193 0.99 208 1.04 5 1.83
60 0.313 0.130 0.861- 4 1.64 6 1.64
61 0.165 0.184 0.513- 57 1.50 5 1.72
62 0.335 0.284 0.743- 212 1.01 6 1.62
63 0.452 0.127 0.728- 111 1.53 6 1.73
64 0.248 0.133 0.685- 6 1.65 5 1.69
65 0.174 0.087 0.994- 1 1.65 4 1.65
66 0.978 0.077 0.994- 37 1.61 1 1.63
67 0.069 0.270 0.055- 56 1.48 7 1.77
68 0.196 0.539 0.326- 71 1.47 8 1.67
69 0.993 0.437 0.065- 9 1.63 7 1.67
70 0.308 0.719 0.377- 72 1.51 13 1.67
71 0.265 0.557 0.249- 191 1.00 68 1.47
72 0.203 0.720 0.352- 192 1.00 70 1.51
73 0.078 0.382 0.352- 74 1.47 8 1.67
74 0.008 0.401 0.428- 73 1.47 40 1.70
75 0.174 0.289 0.651- 201 1.02 215 1.04 5 1.78
76 0.145 0.418 0.841- 81 1.49 11 1.72
77 0.082 0.432 0.598- 216 1.00 10 1.65
78 0.259 0.595 0.873- 97 1.48 11 1.73
79 0.320 0.475 0.714- 123 1.47 11 1.76
80 0.150 0.541 0.738- 10 1.59 11 1.70
81 0.143 0.367 0.935- 76 1.49 7 1.72
82 0.960 0.279 0.916- 151 1.50 7 1.74
83 0.046 0.622 0.052- 12 1.62 9 1.65
84 0.239 0.897 0.390- 13 1.64 15 1.64
85 0.171 0.764 0.058- 14 1.63 12 1.64
86 0.274 0.048 0.294- 2 1.62 15 1.63
87 0.382 0.892 0.263- 30 1.62 15 1.62
88 0.214 0.898 0.192- 15 1.61 14 1.63
89 0.238 0.778 0.548- 16 1.61 13 1.62
90 0.056 0.785 0.516- 16 1.61 46 1.62
91 0.123 0.620 0.570- 16 1.63 10 1.64
92 0.265 0.786 0.865- 139 1.49 17 1.68
93 0.128 0.751 0.700- 96 1.48 16 1.68
94 0.211 0.971 0.851- 4 1.63 17 1.63
95 0.328 0.901 0.719- 195 0.98 17 1.62
96 0.137 0.852 0.732- 93 1.48 17 1.69
97 0.195 0.593 0.957- 78 1.48 12 1.69
98 0.066 0.737 0.901- 49 1.62 12 1.64
99 0.482 0.954 0.119- 18 1.63 30 1.64
100 0.561 0.288 0.316- 105 1.48 20 1.68
101 0.424 0.135 0.090- 19 1.62 18 1.63
102 0.402 0.484 0.370- 199 0.99 119 1.48
103 0.591 0.283 0.114- 34 1.64 20 1.65
104 0.419 0.295 0.186- 20 1.60 19 1.64
105 0.523 0.194 0.345- 100 1.48 21 1.70
106 0.332 0.200 0.390- 21 1.62 2 1.63
107 0.626 0.077 0.802- 22 1.60 23 1.62
108 0.463 0.312 0.480- 121 1.50 21 1.69
109 0.647 0.275 0.816- 211 0.97 23 1.64
110 0.750 0.162 0.695- 153 1.53 23 1.73
111 0.530 0.192 0.689- 63 1.53 23 1.76
112 0.536 0.043 0.966- 22 1.62 18 1.63
113 0.346 0.999 0.988- 18 1.64 4 1.65
114 0.361 0.293 0.003- 19 1.62 24 1.64
115 0.485 0.417 0.957- 39 1.59 24 1.65
116 0.540 0.600 0.304- 29 1.65 25 1.65
117 0.623 0.582 0.123- 158 1.47 25 1.68
118 0.544 0.437 0.217- 25 1.62 20 1.63
119 0.398 0.512 0.472- 102 1.48 26 1.66
120 0.242 0.402 0.453- 8 1.62 26 1.63
121 0.390 0.331 0.557- 108 1.50 26 1.69
122 0.518 0.563 0.824- 170 1.51 27 1.69
123 0.279 0.484 0.617- 79 1.47 26 1.65
124 0.595 0.737 0.783- 27 1.62 32 1.63
125 0.621 0.588 0.664- 27 1.61 43 1.64
126 0.446 0.665 0.679- 136 1.48 27 1.69
127 0.321 0.421 0.867- 24 1.61 11 1.76
128 0.331 0.477 0.054- 202 0.98 24 1.62
129 0.545 0.792 0.314- 133 1.48 29 1.67
130 0.389 0.794 0.090- 30 1.63 28 1.64
131 0.718 0.886 0.332- 132 1.43 147 1.49
132 0.699 0.865 0.234- 131 1.43 47 1.68
133 0.524 0.777 0.212- 129 1.48 30 1.68
134 0.497 0.698 0.469- 29 1.62 31 1.64
135 0.393 0.853 0.489- 31 1.62 13 1.64
136 0.458 0.767 0.650- 126 1.48 31 1.70
137 0.623 0.902 0.868- 22 1.62 32 1.62
138 0.526 0.768 0.961- 32 1.62 28 1.64
139 0.367 0.805 0.889- 92 1.49 28 1.68
140 0.753 0.031 0.150- 198 0.98 47 1.62
141 0.824 0.205 0.248- 35 1.61 33 1.65
142 0.772 0.256 0.043- 144 1.51 34 1.68
143 0.909 0.368 0.267- 35 1.61 40 1.62
144 0.865 0.293 0.081- 142 1.51 35 1.70
145 0.739 0.370 0.184- 34 1.65 35 1.66
146 0.850 0.048 0.342- 33 1.64 36 1.64
147 0.668 0.977 0.356- 131 1.49 36 1.68
148 0.777 0.005 0.514- 50 1.62 36 1.64
149 0.948 0.099 0.806- 37 1.61 38 1.63
150 0.701 0.149 0.422- 205 0.98 36 1.62
151 0.981 0.292 0.812- 82 1.50 38 1.68
152 0.030 0.188 0.667- 38 1.65 5 1.71
153 0.829 0.232 0.720- 110 1.53 38 1.71
154 0.800 0.067 0.892- 155 1.47 37 1.67
155 0.726 0.039 0.961- 154 1.47 22 1.71
156 0.670 0.422 0.008- 39 1.63 34 1.64
157 0.875 0.526 0.361- 40 1.62 41 1.65
158 0.546 0.567 0.053- 117 1.47 39 1.69
159 0.000 0.662 0.379- 46 1.63 41 1.65
160 0.992 0.555 0.218- 41 1.62 9 1.63
161 0.857 0.687 0.259- 213 1.00 41 1.61
162 0.821 0.367 0.444- 40 1.62 42 1.66
163 0.663 0.332 0.553- 206 0.98 42 1.63
164 0.838 0.511 0.789- 209 0.97 44 1.65
165 0.739 0.506 0.539- 43 1.60 42 1.64
166 0.913 0.690 0.794- 49 1.60 44 1.61
167 0.972 0.564 0.669- 44 1.61 10 1.63
168 0.798 0.644 0.656- 43 1.62 44 1.62
169 0.991 0.461 0.894- 210 0.99 200 1.03 7 1.90
170 0.611 0.529 0.866- 122 1.51 39 1.69
171 0.784 0.667 0.086- 214 0.99 45 1.63
172 0.964 0.850 0.367- 46 1.60 48 1.61
173 0.760 0.859 0.062- 45 1.62 47 1.63
174 0.959 0.107 0.177- 53 1.49 33 1.70
175 0.048 0.810 0.198- 14 1.63 48 1.65
176 0.885 0.900 0.197- 47 1.60 48 1.61
177 0.872 0.743 0.496- 181 1.47 46 1.68
178 0.674 0.665 0.416- 179 1.47 29 1.68
179 0.678 0.693 0.518- 178 1.47 43 1.68
180 0.935 0.868 0.822- 182 1.48 49 1.70
181 0.811 0.828 0.481- 177 1.47 50 1.67
182 0.957 0.932 0.902- 180 1.48 37 1.67
183 0.949 0.981 0.668- 194 1.01 184 1.47
184 0.935 0.913 0.589- 183 1.47 50 1.68
185 0.894 0.759 0.972- 49 1.61 45 1.61
186 0.710 0.742 0.927- 32 1.62 45 1.63
187 0.458 0.122 0.497- 21 1.47
188 0.385 0.647 0.986- 28 1.46
189 0.565 0.859 0.540- 31 1.47
190 0.764 0.893 0.656- 50 1.48
191 0.325 0.552 0.287- 71 1.00
192 0.189 0.650 0.356- 72 1.00
193 0.133 0.017 0.554- 59 0.99
194 0.956 0.936 0.723- 183 1.01
195 0.373 0.850 0.702- 95 0.98
196 0.035 0.976 0.269- 48 1.47
197 0.146 0.500 0.141- 9 1.47
198 0.746 0.055 0.085- 140 0.98
199 0.460 0.520 0.351- 102 0.99
200 0.048 0.456 0.847- 169 1.03
201 0.238 0.300 0.685- 75 1.02
202 0.278 0.519 0.038- 128 0.98
203 0.705 0.532 0.267- 25 1.46
204 0.656 0.429 0.398- 42 1.48
205 0.645 0.162 0.383- 150 0.98
206 0.596 0.319 0.537- 163 0.98
207 0.046 0.195 0.345- 58 0.98
208 0.046 0.018 0.637- 59 1.04
209 0.771 0.510 0.807- 164 0.97
210 0.929 0.457 0.859- 169 0.99
211 0.591 0.316 0.812- 109 0.97
212 0.339 0.333 0.796- 62 1.01
213 0.832 0.680 0.193- 161 1.00
214 0.721 0.636 0.095- 171 0.99
215 0.134 0.349 0.632- 75 1.04
216 0.049 0.420 0.536- 77 1.00
LATTYP: Found a simple cubic cell.
ALAT = 13.9900000000
Lattice vectors:
A1 = ( 13.9900000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 13.9900000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 13.9900000000)
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 : 2738.1242
direct lattice vectors reciprocal lattice vectors
13.990000000 0.000000000 0.000000000 0.071479628 0.000000000 0.000000000
0.000000000 13.990000000 0.000000000 0.000000000 0.071479628 0.000000000
0.000000000 0.000000000 13.990000000 0.000000000 0.000000000 0.071479628
length of vectors
13.990000000 13.990000000 13.990000000 0.071479628 0.071479628 0.071479628
position of ions in fractional coordinates (direct lattice)
0.076910280 0.050316400 0.049601820
0.239796550 0.134363640 0.361983420
0.180460130 0.267476180 0.208494700
0.260335870 0.047080390 0.923723050
0.144932500 0.166399420 0.632685760
0.338432000 0.168640040 0.752818940
0.028641780 0.362421320 0.979101780
0.190477780 0.422365250 0.350959450
0.046826960 0.525801860 0.119617080
0.083895860 0.539551730 0.645742930
0.237260670 0.492626430 0.807607490
0.121190210 0.683340670 0.988610550
0.290842340 0.810978230 0.450815140
0.131289940 0.849536990 0.126297920
0.274571480 0.931449150 0.284439240
0.136065890 0.735132630 0.581595740
0.240093410 0.875917270 0.789511340
0.446327220 0.032052010 0.039502760
0.365375160 0.233571800 0.101743580
0.527905190 0.322288490 0.206083930
0.439393800 0.203363410 0.433049640
0.625026250 0.014092470 0.897801960
0.640101350 0.179230700 0.749371770
0.368649970 0.405350980 0.970871600
0.606027660 0.533872550 0.231469300
0.329416100 0.430051070 0.524773160
0.549319850 0.641020070 0.736954040
0.412552350 0.747310260 0.984486660
0.564013840 0.690859170 0.374508590
0.443270240 0.857148100 0.171632540
0.482496600 0.794770020 0.534322820
0.611673020 0.788429250 0.885752280
0.908691310 0.131532000 0.285215620
0.690647170 0.334676550 0.082562910
0.838583310 0.307469200 0.198423250
0.752106730 0.046272150 0.407036850
0.916991780 0.044485590 0.902389350
0.944018480 0.198554710 0.746607400
0.577279580 0.482698480 0.972014830
0.899958400 0.414117890 0.372904430
0.931038030 0.609355240 0.299915070
0.716268870 0.406753870 0.481403400
0.711193140 0.604022490 0.591047890
0.880304840 0.602123930 0.726542310
0.786360650 0.757893080 0.012743450
0.974597600 0.760436650 0.437225330
0.778035750 0.918598910 0.161423550
0.982123480 0.886284030 0.258585800
0.955069190 0.759827460 0.874075840
0.817367810 0.910680110 0.566892100
0.087930590 0.934550040 0.059137030
0.162479230 0.198076560 0.302643910
0.063388590 0.096118810 0.161557950
0.227163640 0.363121580 0.258959340
0.257458150 0.215097120 0.140244700
0.079971450 0.300458300 0.155854750
0.185075320 0.092460550 0.460109510
0.980575730 0.176918450 0.363179950
0.113966560 0.040161660 0.618014170
0.313410460 0.130437170 0.860860010
0.164700760 0.183582790 0.512710250
0.334594590 0.284313510 0.743381070
0.451779950 0.126731330 0.727955080
0.248156900 0.132987940 0.685458430
0.173937400 0.086700100 0.993646000
0.977542640 0.076700480 0.994467100
0.068573810 0.269801960 0.054967490
0.195915900 0.538977550 0.326096560
0.993477000 0.437459220 0.065338080
0.308232190 0.718846850 0.376853110
0.265208170 0.556760810 0.248787020
0.203497140 0.719671100 0.352110400
0.077810030 0.382427070 0.351648000
0.007925920 0.401099010 0.427685120
0.174388310 0.288827490 0.650996730
0.145036750 0.417890510 0.840600870
0.081606360 0.431639710 0.598060620
0.259261910 0.595189160 0.872903070
0.319757670 0.475384590 0.714182460
0.149789390 0.541046470 0.738268080
0.143266830 0.366970640 0.934506460
0.960054050 0.279449200 0.916165060
0.045924910 0.622029580 0.051760010
0.239209330 0.896818490 0.390434620
0.171308440 0.763956980 0.057682370
0.274496780 0.047503890 0.294304840
0.381697780 0.891896970 0.263322050
0.213607930 0.898225710 0.192415160
0.237768450 0.778216480 0.548270200
0.056231720 0.785213070 0.515511820
0.123384310 0.620000150 0.570389850
0.265423500 0.786083360 0.865440580
0.128320440 0.751368430 0.700314640
0.211281820 0.970578490 0.850966410
0.328025490 0.901388690 0.719001090
0.136527400 0.852134530 0.731651250
0.194551130 0.592932620 0.956848540
0.065571010 0.736668760 0.900732570
0.481738100 0.954024940 0.118645400
0.560616490 0.288464140 0.316230140
0.424253200 0.134638530 0.089542880
0.401625540 0.483675770 0.369912920
0.590580670 0.283042600 0.114472790
0.418525080 0.294998000 0.186438220
0.523327790 0.193635510 0.345365030
0.331970880 0.199947330 0.390006780
0.625688600 0.077198240 0.802206270
0.462627650 0.312239190 0.480162600
0.647237330 0.274932860 0.816209200
0.749945230 0.162109970 0.695160740
0.530225000 0.192146010 0.689229470
0.536099260 0.043015100 0.965840960
0.346363190 0.998707430 0.988014480
0.361120530 0.292975230 0.002762580
0.485372330 0.417305180 0.957036550
0.540149000 0.599826890 0.303908430
0.623486310 0.582033130 0.122611580
0.544495520 0.437109850 0.216652460
0.397602550 0.511957420 0.472045620
0.242190360 0.401702040 0.452607700
0.390482060 0.330889530 0.556882510
0.517984150 0.563207830 0.823645600
0.279396270 0.483964270 0.617285160
0.594893270 0.736842880 0.782612950
0.621405100 0.587598460 0.664428940
0.445921220 0.665473230 0.679466080
0.321268990 0.420630250 0.866874810
0.331475250 0.476828360 0.054058550
0.544882150 0.791819440 0.314155040
0.389431590 0.793950910 0.089571200
0.717714520 0.885896810 0.332479290
0.698988190 0.865213050 0.234437150
0.523931250 0.777442030 0.211724910
0.496828390 0.698492680 0.468848780
0.393321990 0.853253910 0.488725580
0.457814470 0.766590220 0.649854050
0.623324330 0.902380990 0.867841240
0.525783020 0.767809490 0.961129280
0.367499220 0.805060910 0.888925590
0.753077580 0.030892400 0.150258440
0.823653710 0.204510610 0.248448390
0.771676120 0.255842590 0.042570220
0.908593530 0.368307030 0.266546590
0.865448880 0.293407430 0.080607160
0.738582190 0.369537750 0.184337950
0.849569790 0.047765010 0.341794770
0.667962240 0.977039730 0.355964720
0.777372640 0.005079230 0.513597490
0.948494380 0.098595630 0.805935050
0.701029660 0.148739880 0.422487820
0.981263960 0.291891610 0.811860030
0.029767630 0.187729240 0.666718900
0.829464690 0.232446530 0.719951150
0.800227040 0.067142090 0.892131150
0.726165730 0.038769600 0.961332830
0.670119860 0.422424740 0.008143110
0.874606140 0.526253220 0.361389630
0.545935530 0.566541590 0.053413410
0.000071590 0.662240610 0.379492340
0.992019840 0.554903380 0.218168100
0.856529940 0.687403650 0.259469160
0.821135890 0.366633480 0.443772830
0.662930860 0.331933700 0.552808830
0.838041570 0.511346460 0.789022840
0.739019570 0.506368680 0.538612170
0.912526540 0.689778580 0.794309430
0.971961060 0.563627670 0.668721380
0.798411610 0.643755020 0.655964580
0.990853240 0.460759670 0.893503980
0.611023740 0.529260420 0.866030760
0.783940850 0.667271800 0.086384330
0.964271560 0.849986660 0.366534320
0.759804180 0.859371880 0.062496070
0.958661120 0.107090910 0.177056460
0.048116340 0.809584710 0.197619880
0.885475570 0.900430720 0.197265680
0.871513820 0.742897500 0.496377880
0.674057390 0.665397100 0.416030420
0.678370280 0.692803630 0.517680880
0.934936310 0.867513320 0.821629860
0.811380430 0.827949870 0.481300610
0.957061600 0.932029150 0.902498680
0.949224780 0.981186690 0.667535040
0.935230820 0.913250940 0.588582330
0.894315630 0.758706150 0.971988240
0.709776810 0.741684950 0.926711380
0.458171960 0.122240940 0.497442350
0.385218760 0.646620790 0.986126670
0.565329580 0.859401500 0.539815140
0.764023840 0.893064440 0.656125610
0.325245860 0.552093990 0.286699970
0.189489260 0.649608460 0.355762090
0.133275720 0.016634250 0.554405240
0.955971710 0.935738710 0.722912220
0.372556700 0.849704410 0.701643000
0.035220340 0.976094960 0.269446610
0.146080130 0.499850000 0.141357700
0.746277380 0.055447940 0.084776060
0.459613000 0.519996520 0.351240210
0.048030610 0.456175510 0.846993330
0.237862280 0.300300210 0.685324740
0.277754160 0.519256250 0.038270820
0.704507080 0.532080130 0.266949510
0.655551250 0.428913230 0.397845930
0.644574960 0.162495400 0.383346800
0.595916710 0.318861180 0.537095370
0.045994340 0.194607240 0.344642010
0.045886490 0.017858300 0.636632030
0.770732750 0.510386760 0.806964950
0.928922310 0.457298500 0.859147220
0.591019210 0.315738780 0.812233140
0.338849840 0.333356770 0.796076520
0.831604000 0.679738890 0.193252220
0.720612210 0.636404590 0.095253010
0.134100750 0.348785400 0.632016060
0.049393470 0.419878050 0.535711110
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
210 210
211 211
212 212
213 213
214 214
215 215
216 216
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.035739814 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.035739814 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.035739814 0.000000000 0.000000000 0.500000000
Length of vectors
0.035739814 0.035739814 0.035739814
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.035740 0.000000 0.000000 1.000000
0.000000 0.035740 0.000000 1.000000
0.000000 0.000000 0.035740 1.000000
0.035740 0.035740 0.000000 1.000000
0.000000 0.035740 0.035740 1.000000
0.035740 0.000000 0.035740 1.000000
0.035740 0.035740 0.035740 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 1896
number of dos NEDOS = 3000 number of ions NIONS = 216
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 343000
max r-space proj IRMAX = 1430 max aug-charges IRDMAX= 4387
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 = 50 136 30
NGX,Y,Z is equivalent to a cutoff of 8.32, 8.32, 8.32 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.64, 16.64, 16.64 a.u.
SYSTEM = Optical spectra, MC-H30, from job 697
POSCAR = Optical spectra, MC-H30, from job 697
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 = 11 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. 22.81 22.81 22.81*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; 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
Ionic relaxation
EDIFFG = 0.1E-03 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 = 0 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= -0.447E-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 = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 1046.0000 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 = 0; SIGMA = 0.05 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 = 0.13E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.68 85.55
Fermi-wavevector in a.u.,A,eV,Ry = 1.187867 2.244742 19.198189 1.411027
Thomas-Fermi vector in A = 2.324009
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
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential remain constant 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
no mixing
using additional bands 1373
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
WARNING: stress and forces are not correct
(second derivative of E(xc) not defined)
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2738.12
direct lattice vectors reciprocal lattice vectors
13.990000000 0.000000000 0.000000000 0.071479628 0.000000000 0.000000000
0.000000000 13.990000000 0.000000000 0.000000000 0.071479628 0.000000000
0.000000000 0.000000000 13.990000000 0.000000000 0.000000000 0.071479628
length of vectors
13.990000000 13.990000000 13.990000000 0.071479628 0.071479628 0.071479628
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.03573981 0.00000000 0.00000000 0.125
0.00000000 0.03573981 0.00000000 0.125
0.00000000 0.00000000 0.03573981 0.125
0.03573981 0.03573981 0.00000000 0.125
0.00000000 0.03573981 0.03573981 0.125
0.03573981 0.00000000 0.03573981 0.125
0.03573981 0.03573981 0.03573981 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.07691028 0.05031640 0.04960182
0.23979655 0.13436364 0.36198342
0.18046013 0.26747618 0.20849470
0.26033587 0.04708039 0.92372305
0.14493250 0.16639942 0.63268576
0.33843200 0.16864004 0.75281894
0.02864178 0.36242132 0.97910178
0.19047778 0.42236525 0.35095945
0.04682696 0.52580186 0.11961708
0.08389586 0.53955173 0.64574293
0.23726067 0.49262643 0.80760749
0.12119021 0.68334067 0.98861055
0.29084234 0.81097823 0.45081514
0.13128994 0.84953699 0.12629792
0.27457148 0.93144915 0.28443924
0.13606589 0.73513263 0.58159574
0.24009341 0.87591727 0.78951134
0.44632722 0.03205201 0.03950276
0.36537516 0.23357180 0.10174358
0.52790519 0.32228849 0.20608393
0.43939380 0.20336341 0.43304964
0.62502625 0.01409247 0.89780196
0.64010135 0.17923070 0.74937177
0.36864997 0.40535098 0.97087160
0.60602766 0.53387255 0.23146930
0.32941610 0.43005107 0.52477316
0.54931985 0.64102007 0.73695404
0.41255235 0.74731026 0.98448666
0.56401384 0.69085917 0.37450859
0.44327024 0.85714810 0.17163254
0.48249660 0.79477002 0.53432282
0.61167302 0.78842925 0.88575228
0.90869131 0.13153200 0.28521562
0.69064717 0.33467655 0.08256291
0.83858331 0.30746920 0.19842325
0.75210673 0.04627215 0.40703685
0.91699178 0.04448559 0.90238935
0.94401848 0.19855471 0.74660740
0.57727958 0.48269848 0.97201483
0.89995840 0.41411789 0.37290443
0.93103803 0.60935524 0.29991507
0.71626887 0.40675387 0.48140340
0.71119314 0.60402249 0.59104789
0.88030484 0.60212393 0.72654231
0.78636065 0.75789308 0.01274345
0.97459760 0.76043665 0.43722533
0.77803575 0.91859891 0.16142355
0.98212348 0.88628403 0.25858580
0.95506919 0.75982746 0.87407584
0.81736781 0.91068011 0.56689210
0.08793059 0.93455004 0.05913703
0.16247923 0.19807656 0.30264391
0.06338859 0.09611881 0.16155795
0.22716364 0.36312158 0.25895934
0.25745815 0.21509712 0.14024470
0.07997145 0.30045830 0.15585475
0.18507532 0.09246055 0.46010951
0.98057573 0.17691845 0.36317995
0.11396656 0.04016166 0.61801417
0.31341046 0.13043717 0.86086001
0.16470076 0.18358279 0.51271025
0.33459459 0.28431351 0.74338107
0.45177995 0.12673133 0.72795508
0.24815690 0.13298794 0.68545843
0.17393740 0.08670010 0.99364600
0.97754264 0.07670048 0.99446710
0.06857381 0.26980196 0.05496749
0.19591590 0.53897755 0.32609656
0.99347700 0.43745922 0.06533808
0.30823219 0.71884685 0.37685311
0.26520817 0.55676081 0.24878702
0.20349714 0.71967110 0.35211040
0.07781003 0.38242707 0.35164800
0.00792592 0.40109901 0.42768512
0.17438831 0.28882749 0.65099673
0.14503675 0.41789051 0.84060087
0.08160636 0.43163971 0.59806062
0.25926191 0.59518916 0.87290307
0.31975767 0.47538459 0.71418246
0.14978939 0.54104647 0.73826808
0.14326683 0.36697064 0.93450646
0.96005405 0.27944920 0.91616506
0.04592491 0.62202958 0.05176001
0.23920933 0.89681849 0.39043462
0.17130844 0.76395698 0.05768237
0.27449678 0.04750389 0.29430484
0.38169778 0.89189697 0.26332205
0.21360793 0.89822571 0.19241516
0.23776845 0.77821648 0.54827020
0.05623172 0.78521307 0.51551182
0.12338431 0.62000015 0.57038985
0.26542350 0.78608336 0.86544058
0.12832044 0.75136843 0.70031464
0.21128182 0.97057849 0.85096641
0.32802549 0.90138869 0.71900109
0.13652740 0.85213453 0.73165125
0.19455113 0.59293262 0.95684854
0.06557101 0.73666876 0.90073257
0.48173810 0.95402494 0.11864540
0.56061649 0.28846414 0.31623014
0.42425320 0.13463853 0.08954288
0.40162554 0.48367577 0.36991292
0.59058067 0.28304260 0.11447279
0.41852508 0.29499800 0.18643822
0.52332779 0.19363551 0.34536503
0.33197088 0.19994733 0.39000678
0.62568860 0.07719824 0.80220627
0.46262765 0.31223919 0.48016260
0.64723733 0.27493286 0.81620920
0.74994523 0.16210997 0.69516074
0.53022500 0.19214601 0.68922947
0.53609926 0.04301510 0.96584096
0.34636319 0.99870743 0.98801448
0.36112053 0.29297523 0.00276258
0.48537233 0.41730518 0.95703655
0.54014900 0.59982689 0.30390843
0.62348631 0.58203313 0.12261158
0.54449552 0.43710985 0.21665246
0.39760255 0.51195742 0.47204562
0.24219036 0.40170204 0.45260770
0.39048206 0.33088953 0.55688251
0.51798415 0.56320783 0.82364560
0.27939627 0.48396427 0.61728516
0.59489327 0.73684288 0.78261295
0.62140510 0.58759846 0.66442894
0.44592122 0.66547323 0.67946608
0.32126899 0.42063025 0.86687481
0.33147525 0.47682836 0.05405855
0.54488215 0.79181944 0.31415504
0.38943159 0.79395091 0.08957120
0.71771452 0.88589681 0.33247929
0.69898819 0.86521305 0.23443715
0.52393125 0.77744203 0.21172491
0.49682839 0.69849268 0.46884878
0.39332199 0.85325391 0.48872558
0.45781447 0.76659022 0.64985405
0.62332433 0.90238099 0.86784124
0.52578302 0.76780949 0.96112928
0.36749922 0.80506091 0.88892559
0.75307758 0.03089240 0.15025844
0.82365371 0.20451061 0.24844839
0.77167612 0.25584259 0.04257022
0.90859353 0.36830703 0.26654659
0.86544888 0.29340743 0.08060716
0.73858219 0.36953775 0.18433795
0.84956979 0.04776501 0.34179477
0.66796224 0.97703973 0.35596472
0.77737264 0.00507923 0.51359749
0.94849438 0.09859563 0.80593505
0.70102966 0.14873988 0.42248782
0.98126396 0.29189161 0.81186003
0.02976763 0.18772924 0.66671890
0.82946469 0.23244653 0.71995115
0.80022704 0.06714209 0.89213115
0.72616573 0.03876960 0.96133283
0.67011986 0.42242474 0.00814311
0.87460614 0.52625322 0.36138963
0.54593553 0.56654159 0.05341341
0.00007159 0.66224061 0.37949234
0.99201984 0.55490338 0.21816810
0.85652994 0.68740365 0.25946916
0.82113589 0.36663348 0.44377283
0.66293086 0.33193370 0.55280883
0.83804157 0.51134646 0.78902284
0.73901957 0.50636868 0.53861217
0.91252654 0.68977858 0.79430943
0.97196106 0.56362767 0.66872138
0.79841161 0.64375502 0.65596458
0.99085324 0.46075967 0.89350398
0.61102374 0.52926042 0.86603076
0.78394085 0.66727180 0.08638433
0.96427156 0.84998666 0.36653432
0.75980418 0.85937188 0.06249607
0.95866112 0.10709091 0.17705646
0.04811634 0.80958471 0.19761988
0.88547557 0.90043072 0.19726568
0.87151382 0.74289750 0.49637788
0.67405739 0.66539710 0.41603042
0.67837028 0.69280363 0.51768088
0.93493631 0.86751332 0.82162986
0.81138043 0.82794987 0.48130061
0.95706160 0.93202915 0.90249868
0.94922478 0.98118669 0.66753504
0.93523082 0.91325094 0.58858233
0.89431563 0.75870615 0.97198824
0.70977681 0.74168495 0.92671138
0.45817196 0.12224094 0.49744235
0.38521876 0.64662079 0.98612667
0.56532958 0.85940150 0.53981514
0.76402384 0.89306444 0.65612561
0.32524586 0.55209399 0.28669997
0.18948926 0.64960846 0.35576209
0.13327572 0.01663425 0.55440524
0.95597171 0.93573871 0.72291222
0.37255670 0.84970441 0.70164300
0.03522034 0.97609496 0.26944661
0.14608013 0.49985000 0.14135770
0.74627738 0.05544794 0.08477606
0.45961300 0.51999652 0.35124021
0.04803061 0.45617551 0.84699333
0.23786228 0.30030021 0.68532474
0.27775416 0.51925625 0.03827082
0.70450708 0.53208013 0.26694951
0.65555125 0.42891323 0.39784593
0.64457496 0.16249540 0.38334680
0.59591671 0.31886118 0.53709537
0.04599434 0.19460724 0.34464201
0.04588649 0.01785830 0.63663203
0.77073275 0.51038676 0.80696495
0.92892231 0.45729850 0.85914722
0.59101921 0.31573878 0.81223314
0.33884984 0.33335677 0.79607652
0.83160400 0.67973889 0.19325222
0.72061221 0.63640459 0.09525301
0.13410075 0.34878540 0.63201606
0.04939347 0.41987805 0.53571111
position of ions in cartesian coordinates (Angst):
1.07597482 0.70392644 0.69392946
3.35475373 1.87974732 5.06414805
2.52463722 3.74199176 2.91684085
3.64209882 0.65865466 12.92288547
2.02760568 2.32792789 8.85127378
4.73466368 2.35927416 10.53193697
0.40069850 5.07027427 13.69763390
2.66478414 5.90888985 4.90992271
0.65510917 7.35596802 1.67344295
1.17370308 7.54832870 9.03394359
3.31927677 6.89184376 11.29842879
1.69545104 9.55993597 13.83066159
4.06888434 11.34558544 6.30690381
1.83674626 11.88502249 1.76690790
3.84125501 13.03097361 3.97930497
1.90356180 10.28450549 8.13652440
3.35890681 12.25408261 11.04526365
6.24411781 0.44840762 0.55264361
5.11159849 3.26766948 1.42339268
7.38539361 4.50881598 2.88311418
6.14711926 2.84505411 6.05836446
8.74411724 0.19715366 12.56024942
8.95501789 2.50743749 10.48371106
5.15741308 5.67086021 13.58249368
8.47832696 7.46887697 3.23825551
4.60853124 6.01641447 7.34157651
7.68498470 8.96787078 10.30998702
5.77160738 10.45487054 13.77296837
7.89055362 9.66511979 5.23937517
6.20135066 11.99150192 2.40113923
6.75012743 11.11883258 7.47517625
8.55730555 11.03012521 12.39167440
12.71259143 1.84013268 3.99016652
9.66215391 4.68212493 1.15505511
11.73178051 4.30149411 2.77594127
10.52197315 0.64734738 5.69444553
12.82871500 0.62235340 12.62442701
13.20681854 2.77778039 10.44503753
8.07614132 6.75295174 13.59848747
12.59041802 5.79350928 5.21693298
13.02522204 8.52487981 4.19581183
10.02060149 5.69048664 6.73483357
9.94959203 8.45027464 8.26875998
12.31546471 8.42371378 10.16432692
11.00118549 10.60292419 0.17828087
13.63462042 10.63850873 6.11678237
10.88472014 12.85119875 2.25831546
13.73990749 12.39911358 3.61761534
13.36141797 10.62998617 12.22832100
11.43497566 12.74041474 7.93082048
1.23014895 13.07435506 0.82732705
2.27308443 2.77109107 4.23398830
0.88680637 1.34470215 2.26019572
3.17801932 5.08007090 3.62284117
3.60183952 3.00920871 1.96202335
1.11880059 4.20341162 2.18040795
2.58920373 1.29352309 6.43693204
13.71825446 2.47508912 5.08088750
1.59439217 0.56186162 8.64601824
4.38461234 1.82481601 12.04343154
2.30416363 2.56832323 7.17281640
4.68097831 3.97754600 10.39990117
6.32040150 1.77297131 10.18409157
3.47171503 1.86050128 9.58956344
2.43338423 1.21293440 13.90110754
13.67582153 1.07303972 13.91259473
0.95934760 3.77452942 0.76899519
2.74086344 7.54029592 4.56209087
13.89874323 6.12005449 0.91407974
4.31216834 10.05666743 5.27217501
3.71026230 7.78908373 3.48053041
2.84692499 10.06819869 4.92602450
1.08856232 5.35015471 4.91955552
0.11088362 5.61137515 5.98331483
2.43969246 4.04069659 9.10744425
2.02906413 5.84628823 11.76000617
1.14167298 6.03863954 8.36686807
3.62707412 8.32669635 12.21191395
4.47340980 6.65063041 9.99141262
2.09555357 7.56924012 10.32837044
2.00430295 5.13391925 13.07374538
13.43115616 3.90949431 12.81714919
0.64248949 8.70219382 0.72412254
3.34653853 12.54649068 5.46218033
2.39660508 10.68775815 0.80697636
3.84020995 0.66457942 4.11732471
5.33995194 12.47763861 3.68387548
2.98837494 12.56617768 2.69188809
3.32638062 10.88724856 7.67030010
0.78668176 10.98513085 7.21201036
1.72614650 8.67380210 7.97975400
3.71327476 10.99730621 12.10751371
1.79520296 10.51164434 9.79740181
2.95583266 13.57839308 11.90502008
4.58907661 12.61042777 10.05882525
1.91001833 11.92136207 10.23580099
2.72177031 8.29512735 13.38631107
0.91733843 10.30599595 12.60124865
6.73951602 13.34680891 1.65984915
7.84302470 4.03561332 4.42405966
5.93530227 1.88359303 1.25270489
5.61874130 6.76662402 5.17508175
8.26222357 3.95976597 1.60147433
5.85516587 4.12702202 2.60827070
7.32135578 2.70896078 4.83165677
4.64427261 2.79726315 5.45619485
8.75338351 1.08000338 11.22286572
6.47216082 4.36822627 6.71747477
9.05485025 3.84631071 11.41876671
10.49173377 2.26791848 9.72529875
7.41784775 2.68812268 9.64232029
7.50002865 0.60178125 13.51211503
4.84562103 13.97191695 13.82232258
5.05207621 4.09872347 0.03864849
6.79035890 5.83809947 13.38894133
7.55668451 8.39157819 4.25167894
8.72257348 8.14264349 1.71533600
7.61749232 6.11516680 3.03096792
5.56245967 7.16228431 6.60391822
3.38824314 5.61981154 6.33198172
5.46284402 4.62914452 7.79078631
7.24659826 7.87927754 11.52280194
3.90875382 6.77066014 8.63581939
8.32255685 10.30843189 10.94875517
8.69345735 8.22050246 9.29536087
6.23843787 9.30997049 9.50573046
4.49455317 5.88461720 12.12757859
4.63733875 6.67082876 0.75627911
7.62290128 11.07755397 4.39502901
5.44814794 11.10737323 1.25310109
10.04082613 12.39369637 4.65138527
9.77884478 12.10433057 3.27977573
7.32979819 10.87641400 2.96203149
6.95062918 9.77191259 6.55919443
5.50257464 11.93702220 6.83727086
6.40482444 10.72459718 9.09145816
8.72030738 12.62431005 12.14109895
7.35570445 10.74165477 13.44619863
5.14131409 11.26280213 12.43606900
10.53555534 0.43218468 2.10211558
11.52291540 2.86110343 3.47579298
10.79574892 3.57923783 0.59555738
12.71122348 5.15261535 3.72898679
12.10762983 4.10476995 1.12769417
10.33276484 5.16983312 2.57888792
11.88548136 0.66823249 4.78170883
9.34479174 13.66878582 4.97994643
10.87544323 0.07105843 7.18522889
13.26943638 1.37935286 11.27503135
9.80740494 2.08087092 5.91060460
13.72788280 4.08356362 11.35792182
0.41644914 2.62633207 9.32739741
11.60421101 3.25192695 10.07211659
11.19517629 0.93931784 12.48091479
10.15905856 0.54238670 13.44904629
9.37497684 5.90972211 0.11392211
12.23573990 7.36228255 5.05584092
7.63763806 7.92591684 0.74725361
0.00100154 9.26474613 5.30909784
13.87835756 7.76309829 3.05217172
11.98285386 9.61677706 3.62997355
11.48769110 5.12920239 6.20838189
9.27440273 4.64375246 7.73379553
11.72420156 7.15373698 11.03842953
10.33888378 7.08409783 7.53518426
12.76624629 9.65000233 11.11238893
13.59773523 7.88515110 9.35541211
11.16977842 9.00613273 9.17694447
13.86203683 6.44602778 12.50012068
8.54822212 7.40435328 12.11577033
10.96733249 9.33513248 1.20851678
13.49015912 11.89131337 5.12781514
10.62966048 12.02261260 0.87432002
13.41166907 1.49820183 2.47701988
0.67314760 11.32609009 2.76470212
12.38780322 12.59702577 2.75974686
12.19247834 10.39313602 6.94432654
9.43006289 9.30890543 5.82026558
9.49040022 9.69232278 7.24235551
13.07975898 12.13651135 11.49460174
11.35121222 11.58301868 6.73339553
13.38929178 13.03908781 12.62595653
13.27965467 13.72680179 9.33881521
13.08387917 12.77638065 8.23426680
12.51147566 10.61429904 13.59811548
9.92977757 10.37617245 12.96469221
6.40982572 1.71015075 6.95921848
5.38921045 9.04622485 13.79591211
7.90896082 12.02302698 7.55201381
10.68869352 12.49397152 9.17919728
4.55018958 7.72379492 4.01093258
2.65095475 9.08802236 4.97711164
1.86452732 0.23271316 7.75612931
13.37404422 13.09098455 10.11354196
5.21206823 11.88736470 9.81598557
0.49273256 13.65556849 3.76955807
2.04366102 6.99290150 1.97759422
10.44042055 0.77571668 1.18601708
6.42998587 7.27475131 4.91385054
0.67194823 6.38189538 11.84943669
3.32769330 4.20119994 9.58769311
3.88578070 7.26439494 0.53540877
9.85605405 7.44380102 3.73462364
9.17116199 6.00049609 5.56586456
9.01760369 2.27331065 5.36302173
8.33687477 4.46086791 7.51396423
0.64346082 2.72255529 4.82154172
0.64195200 0.24983762 8.90648210
10.78255117 7.14031077 11.28943965
12.99562312 6.39760602 12.01946961
8.26835875 4.41718553 11.36314163
4.74050926 4.66366121 11.13711051
11.63413996 9.50954707 2.70359856
10.08136482 8.90330021 1.33258961
1.87606949 4.87950775 8.84190468
0.69101465 5.87409392 7.49459843
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 49557
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 49758
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 49758
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 49758
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 49760
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 49760
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 49760
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 49736
maximum and minimum number of plane-waves per node : 49760 49557
maximum number of plane-waves: 49760
maximum index in each direction:
IXMAX= 22 IYMAX= 22 IZMAX= 22
IXMIN= -23 IYMIN= -23 IZMIN= -23
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 96 to avoid them
WARNING: aliasing errors must be expected set NGY to 96 to avoid them
WARNING: aliasing errors must be expected set NGZ to 96 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 3254758. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22640. kBytes
fftplans : 24743. kBytes
grid : 58172. kBytes
one-center: 663. kBytes
wavefun : 3118540. kBytes
initial charge density was supplied:
number of electron 1046.0000170 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 1045 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.127
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 30344
total energy-change (2. order) : 0.4594413E+04 (-0.3637337E+05)
number of electron 1046.0000170 magnetization
augmentation part 1046.0000170 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.86888900
Ewald energy TEWEN = -33240.05207155
-Hartree energ DENC = -30423.30536927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3576.97088190
PAW double counting = 135091.12734362 -134488.70607185
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1628.93113403
atomic energy EATOM = 64315.44095221
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4594.41342004 eV
energy without entropy = 4594.41342004 energy(sigma->0) = 4594.41342004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------