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 2024.06.26 23:52:14
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 = No title
PREC = Normal
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
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.45 0.73 1.11 0.75 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Ti_sv 26Sep2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Ti_sv 26Sep2005
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
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
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 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 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 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] 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 10.239 12.277 0.25E-04 0.71E-04 0.16E-07
0 8 10.239 11.419 0.53E-04 0.11E-03 0.30E-07
1 8 10.239 4.010 0.22E-04 0.72E-04 0.29E-07
1 8 10.239 6.182 0.36E-03 0.20E-04 0.85E-07
2 7 10.239 47.177 0.44E-03 0.46E-03 0.68E-07
2 7 10.239 42.437 0.43E-03 0.44E-03 0.66E-07
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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 Ti_sv 26Sep2005 :
energy of atom 1 EATOM=-1588.0892
kinetic energy error for atom= 0.0139 (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 Si 05Jan2001 :
energy of atom 3 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
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 0.999 0.162 0.594- 87 1.83 182 1.85 73 1.99 172 1.99 83 2.26 178 2.30 3 3.23 24 3.35
56 3.35 72 3.37 8 3.37
2 0.165 0.329 0.276- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.996 0.164 0.463- 178 1.85 83 1.88 176 1.98 77 1.98 174 2.20 79 2.23 5 3.17 1 3.23
54 3.45 22 3.45 6 3.48 70 3.48
4 0.165 0.329 0.395- 78 1.84 95 1.84 77 2.01 96 2.02 100 2.05 81 2.05 6 2.87 2 2.94
5 0.998 0.163 0.336- 180 1.84 81 1.84 79 2.05 174 2.05 75 2.05 170 2.05 7 2.94 3 3.17
6 0.164 0.331 0.511- 96 1.84 77 1.85 99 1.97 82 1.99 92 2.11 73 2.13 8 2.87 4 2.87
27 3.46 35 3.47 11 3.48 3 3.48
7 0.998 0.163 0.217- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.166 0.330 0.626- 92 1.78 73 1.79 103 1.89 86 1.90 6 2.87 9 3.34 25 3.35 1 3.37
33 3.40
9 1.000 0.494 0.592- 198 1.82 103 1.86 89 1.99 188 1.99 99 2.22 194 2.27 11 3.19 8 3.34
16 3.37 56 3.38 64 3.42
10 0.165 0.663 0.276- 90 1.84 107 1.84 101 2.05 120 2.05 116 2.05 97 2.05 12 2.94
11 0.997 0.498 0.463- 194 1.85 99 1.88 93 1.97 192 1.98 190 2.19 95 2.23 13 3.16 9 3.19
14 3.46 54 3.47 6 3.48
12 0.165 0.663 0.395- 94 1.84 111 1.84 112 2.01 93 2.01 97 2.05 116 2.05 14 2.87 10 2.94
13 0.998 0.496 0.336- 97 1.84 196 1.84 190 2.05 95 2.05 186 2.05 91 2.05 15 2.94 11 3.16
14 0.163 0.664 0.511- 112 1.85 93 1.85 115 1.96 98 2.00 108 2.08 89 2.10 16 2.86 12 2.87
11 3.46 19 3.46 35 3.46 43 3.47
15 0.998 0.496 0.217- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.164 0.663 0.626- 108 1.79 89 1.79 102 1.89 119 1.91 14 2.86 17 3.36 33 3.36 9 3.37
41 3.38
17 0.996 0.828 0.594- 119 1.85 214 1.85 204 1.95 105 2.01 210 2.28 115 2.28 19 3.23 16 3.36
72 3.36 24 3.38 64 3.39
18 0.165 0.996 0.276- 106 1.84 75 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.996 0.831 0.464- 210 1.85 115 1.87 208 1.97 109 1.98 206 2.20 111 2.24 21 3.18 17 3.23
62 3.45 70 3.46 22 3.46 14 3.46
20 0.165 0.996 0.395- 110 1.84 79 1.84 80 2.01 109 2.02 84 2.05 113 2.05 22 2.87 18 2.94
21 0.998 0.829 0.336- 113 1.84 212 1.84 206 2.05 111 2.05 202 2.05 107 2.05 23 2.94 19 3.18
22 0.162 0.998 0.511- 109 1.85 80 1.85 83 1.95 114 2.00 76 2.11 105 2.12 20 2.87 24 2.88
3 3.45 19 3.46 27 3.47
23 0.998 0.829 0.217- 117 1.84 216 1.84 202 2.05 107 2.05 21 2.94
24 0.164 0.995 0.627- 105 1.79 76 1.80 118 1.86 87 1.92 22 2.88 41 3.32 1 3.35 25 3.37
17 3.38
25 0.330 0.162 0.594- 135 1.84 86 1.84 121 1.98 76 1.98 82 2.27 131 2.27 27 3.22 8 3.35
48 3.36 32 3.36 24 3.37
26 0.498 0.329 0.276- 139 1.84 122 1.84 133 2.05 152 2.05 148 2.05 129 2.05 28 2.94
27 0.330 0.164 0.463- 82 1.85 131 1.87 125 1.97 80 1.98 78 2.19 127 2.23 29 3.17 25 3.22
6 3.46 46 3.46 30 3.47 22 3.47
28 0.498 0.329 0.395- 143 1.84 126 1.84 144 2.01 125 2.01 129 2.05 148 2.05 30 2.87 26 2.94
29 0.331 0.163 0.336- 84 1.84 129 1.84 127 2.05 78 2.05 123 2.05 74 2.05 31 2.94 27 3.17
30 0.496 0.331 0.511- 144 1.85 125 1.85 147 1.96 130 2.01 140 2.08 121 2.13 28 2.87 32 2.87
35 3.46 27 3.47 51 3.47 59 3.48
31 0.331 0.163 0.217- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.498 0.329 0.627- 140 1.79 121 1.79 151 1.89 134 1.91 30 2.87 49 3.36 33 3.36 25 3.36
57 3.39
33 0.335 0.499 0.594- 151 1.86 102 1.86 137 1.90 92 2.05 147 2.27 98 2.29 35 3.23 32 3.36
16 3.36 40 3.40 8 3.40
34 0.498 0.663 0.276- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.331 0.499 0.464- 98 1.85 147 1.88 141 1.96 96 1.99 94 2.21 143 2.24 37 3.18 33 3.23
38 3.46 30 3.46 14 3.46 6 3.47
36 0.498 0.663 0.395- 142 1.84 159 1.84 141 2.04 160 2.04 145 2.05 164 2.05 34 2.94 38 2.97
37 0.331 0.496 0.336- 100 1.84 145 1.84 94 2.05 143 2.05 90 2.05 139 2.05 39 2.94 35 3.18
38 0.496 0.663 0.515- 141 1.88 160 1.89 163 1.96 146 2.01 137 2.11 156 2.12 36 2.97 40 3.01
35 3.46
39 0.331 0.496 0.217- 104 1.84 149 1.84 90 2.05 139 2.05 37 2.94
40 0.500 0.664 0.636- 217 1.84 156 1.87 137 1.91 150 1.96 167 1.97 38 3.01 65 3.36 33 3.40
41 0.328 0.832 0.590- 167 1.76 118 1.90 108 2.00 153 2.00 114 2.21 163 2.24 43 3.16 24 3.32
16 3.38 48 3.38
42 0.498 0.996 0.276- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.330 0.830 0.463- 114 1.85 163 1.88 112 1.97 157 1.98 110 2.19 159 2.21 45 3.15 41 3.16
46 3.47 14 3.47
44 0.498 0.996 0.395- 127 1.84 158 1.84 128 2.01 157 2.01 132 2.05 161 2.05 46 2.87 42 2.94
45 0.331 0.829 0.336- 116 1.84 161 1.84 110 2.05 159 2.05 106 2.05 155 2.05 47 2.94 43 3.15
46 0.496 0.998 0.511- 157 1.85 128 1.85 131 1.96 162 2.00 153 2.09 124 2.11 44 2.87 48 2.87
27 3.46 51 3.46 43 3.47 67 3.47
47 0.331 0.829 0.217- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.497 0.996 0.627- 153 1.79 124 1.80 166 1.87 135 1.91 46 2.87 65 3.34 25 3.36 49 3.36
41 3.38
49 0.664 0.162 0.593- 134 1.85 183 1.85 124 1.98 169 1.98 179 2.26 130 2.27 51 3.21 72 3.36
32 3.36 56 3.36 48 3.36
50 0.831 0.329 0.276- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.663 0.164 0.463- 130 1.85 179 1.88 128 1.97 173 1.98 126 2.20 175 2.23 53 3.17 49 3.21
70 3.46 46 3.46 54 3.46 30 3.47
52 0.831 0.329 0.395- 191 1.84 174 1.84 192 2.01 173 2.01 177 2.05 196 2.05 54 2.86 50 2.94
53 0.665 0.163 0.336- 132 1.84 177 1.84 175 2.05 126 2.05 171 2.05 122 2.05 55 2.94 51 3.17
54 0.831 0.330 0.510- 192 1.85 173 1.85 195 1.96 178 1.99 188 2.10 169 2.12 52 2.86 56 2.87
3 3.45 51 3.46 11 3.47
55 0.665 0.163 0.217- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94
56 0.832 0.328 0.626- 169 1.79 188 1.79 199 1.87 182 1.90 54 2.87 57 3.33 1 3.35 49 3.36
9 3.38
57 0.668 0.492 0.591- 150 1.77 199 1.90 185 1.98 140 2.01 195 2.19 146 2.25 59 3.16 56 3.33
64 3.37 32 3.39
58 0.831 0.663 0.276- 186 1.84 203 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.663 0.498 0.463- 146 1.85 195 1.89 189 1.97 144 1.99 142 2.18 191 2.23 61 3.16 57 3.16
30 3.48
60 0.831 0.663 0.395- 190 1.84 207 1.84 208 2.02 189 2.02 193 2.05 212 2.05 62 2.90 58 2.94
61 0.665 0.496 0.336- 193 1.84 148 1.84 191 2.05 142 2.05 187 2.05 138 2.05 63 2.94 59 3.16
62 0.830 0.665 0.512- 208 1.86 189 1.86 211 1.96 194 2.01 185 2.10 204 2.13 60 2.90 64 2.92
19 3.45 67 3.47
63 0.665 0.496 0.217- 197 1.84 152 1.84 187 2.05 138 2.05 61 2.94
64 0.830 0.660 0.630- 185 1.80 204 1.83 198 1.92 215 1.94 219 2.58 62 2.92 57 3.37 17 3.39
9 3.42 65 3.45
65 0.660 0.829 0.593- 215 1.81 166 1.88 156 1.93 201 2.04 162 2.24 211 2.27 67 3.20 48 3.34
40 3.36 72 3.40 64 3.45
66 0.831 0.996 0.276- 171 1.84 202 1.84 184 2.05 213 2.05 209 2.05 180 2.05 68 2.94
67 0.662 0.829 0.464- 162 1.86 211 1.88 160 1.96 205 2.00 158 2.20 207 2.23 69 3.17 65 3.20
62 3.47 46 3.47 70 3.48
68 0.831 0.996 0.395- 175 1.84 206 1.84 176 2.01 205 2.02 180 2.05 209 2.05 70 2.86 66 2.94
69 0.665 0.829 0.336- 209 1.84 164 1.84 207 2.05 158 2.05 203 2.05 154 2.05 71 2.94 67 3.17
70 0.829 0.997 0.511- 205 1.84 176 1.86 179 1.96 210 2.00 201 2.09 172 2.13 68 2.86 72 2.87
19 3.46 51 3.46 67 3.48 3 3.48
71 0.665 0.829 0.217- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.830 0.996 0.626- 201 1.78 172 1.79 183 1.90 214 1.91 70 2.87 49 3.36 17 3.36 1 3.37
65 3.40
73 0.098 0.262 0.578- 8 1.79 1 1.99 6 2.13
74 0.259 0.235 0.276- 2 1.84 31 2.05 29 2.05
75 0.071 0.090 0.276- 18 1.84 7 2.05 5 2.05
76 0.231 0.063 0.577- 24 1.80 25 1.98 22 2.11
77 0.099 0.263 0.457- 6 1.85 3 1.98 4 2.01
78 0.259 0.235 0.395- 4 1.84 29 2.05 27 2.19
79 0.071 0.090 0.395- 20 1.84 5 2.05 3 2.23
80 0.230 0.063 0.457- 22 1.85 27 1.98 20 2.01
81 0.092 0.257 0.336- 5 1.84 4 2.05 2 2.05
82 0.265 0.229 0.518- 27 1.85 6 1.99 25 2.27
83 0.063 0.097 0.518- 3 1.88 22 1.95 1 2.26
84 0.237 0.069 0.336- 29 1.84 20 2.05 18 2.05
85 0.092 0.257 0.217- 7 1.84 2 2.05
86 0.260 0.233 0.642- 25 1.84 8 1.90
87 0.069 0.091 0.643- 1 1.83 24 1.92
88 0.237 0.069 0.217- 31 1.84 18 2.05
89 0.098 0.595 0.577- 16 1.79 9 1.99 14 2.10
90 0.259 0.569 0.276- 10 1.84 39 2.05 37 2.05
91 0.071 0.423 0.276- 2 1.84 15 2.05 13 2.05
92 0.232 0.397 0.577- 8 1.78 33 2.05 6 2.11
93 0.098 0.597 0.457- 14 1.85 11 1.97 12 2.01
94 0.259 0.569 0.395- 12 1.84 37 2.05 35 2.21
95 0.071 0.423 0.395- 4 1.84 13 2.05 11 2.23
96 0.231 0.396 0.457- 6 1.84 35 1.99 4 2.02
97 0.092 0.590 0.336- 13 1.84 12 2.05 10 2.05
98 0.265 0.563 0.518- 35 1.85 14 2.00 33 2.29
99 0.064 0.430 0.518- 11 1.88 6 1.97 9 2.22
100 0.237 0.402 0.336- 37 1.84 4 2.05 2 2.05
101 0.092 0.590 0.217- 15 1.84 10 2.05
102 0.258 0.568 0.643- 33 1.86 16 1.89
103 0.070 0.423 0.642- 9 1.86 8 1.89
104 0.237 0.402 0.217- 39 1.84 2 2.05
105 0.096 0.928 0.578- 24 1.79 17 2.01 22 2.12
106 0.259 0.902 0.276- 18 1.84 47 2.05 45 2.05
107 0.071 0.757 0.276- 10 1.84 23 2.05 21 2.05
108 0.228 0.731 0.576- 16 1.79 41 2.00 14 2.08
109 0.097 0.930 0.457- 22 1.85 19 1.98 20 2.02
110 0.259 0.902 0.395- 20 1.84 45 2.05 43 2.19
111 0.071 0.757 0.395- 12 1.84 21 2.05 19 2.24
112 0.230 0.729 0.457- 14 1.85 43 1.97 12 2.01
113 0.092 0.923 0.336- 21 1.84 20 2.05 18 2.05
114 0.264 0.896 0.517- 43 1.85 22 2.00 41 2.21
115 0.062 0.763 0.518- 19 1.87 14 1.96 17 2.28
116 0.237 0.735 0.336- 45 1.84 12 2.05 10 2.05
117 0.092 0.923 0.217- 23 1.84 18 2.05
118 0.257 0.903 0.643- 24 1.86 41 1.90
119 0.069 0.758 0.643- 17 1.85 16 1.91
120 0.237 0.735 0.217- 47 1.84 10 2.05
121 0.430 0.262 0.578- 32 1.79 25 1.98 30 2.13
122 0.592 0.235 0.276- 26 1.84 55 2.05 53 2.05
123 0.404 0.090 0.276- 42 1.84 31 2.05 29 2.05
124 0.564 0.064 0.578- 48 1.80 49 1.98 46 2.11
125 0.431 0.263 0.457- 30 1.85 27 1.97 28 2.01
126 0.592 0.235 0.395- 28 1.84 53 2.05 51 2.20
127 0.404 0.090 0.395- 44 1.84 29 2.05 27 2.23
128 0.564 0.062 0.457- 46 1.85 51 1.97 44 2.01
129 0.425 0.257 0.336- 29 1.84 28 2.05 26 2.05
130 0.598 0.228 0.518- 51 1.85 30 2.01 49 2.27
131 0.397 0.097 0.518- 27 1.87 46 1.96 25 2.27
132 0.571 0.069 0.336- 53 1.84 44 2.05 42 2.05
133 0.425 0.257 0.217- 31 1.84 26 2.05
134 0.593 0.233 0.642- 49 1.85 32 1.91
135 0.402 0.092 0.642- 25 1.84 48 1.91
136 0.571 0.069 0.217- 55 1.84 42 2.05
137 0.431 0.595 0.582- 33 1.90 40 1.91 38 2.11
138 0.592 0.569 0.276- 34 1.84 63 2.05 61 2.05
139 0.404 0.423 0.276- 26 1.84 39 2.05 37 2.05
140 0.565 0.393 0.577- 32 1.79 57 2.01 30 2.08
141 0.432 0.597 0.459- 38 1.88 35 1.96 36 2.04
142 0.592 0.569 0.395- 36 1.84 61 2.05 59 2.18
143 0.404 0.423 0.395- 28 1.84 37 2.05 35 2.24
144 0.563 0.396 0.457- 30 1.85 59 1.99 28 2.01
145 0.425 0.590 0.336- 37 1.84 36 2.05 34 2.05
146 0.599 0.561 0.518- 59 1.85 38 2.01 57 2.25
147 0.397 0.431 0.519- 35 1.88 30 1.96 33 2.27
148 0.571 0.402 0.336- 61 1.84 28 2.05 26 2.05
149 0.425 0.590 0.217- 39 1.84 34 2.05
150 0.597 0.561 0.636- 57 1.77 40 1.96
151 0.403 0.423 0.643- 33 1.86 32 1.89
152 0.571 0.402 0.217- 63 1.84 26 2.05
153 0.430 0.931 0.577- 48 1.79 41 2.00 46 2.09
154 0.592 0.902 0.276- 42 1.84 71 2.05 69 2.05
155 0.404 0.757 0.276- 34 1.84 47 2.05 45 2.05
156 0.564 0.731 0.581- 40 1.87 65 1.93 38 2.12
157 0.431 0.930 0.457- 46 1.85 43 1.98 44 2.01
158 0.592 0.902 0.395- 44 1.84 69 2.05 67 2.20
159 0.404 0.757 0.395- 36 1.84 45 2.05 43 2.21
160 0.563 0.728 0.459- 38 1.89 67 1.96 36 2.04
161 0.425 0.923 0.336- 45 1.84 44 2.05 42 2.05
162 0.598 0.895 0.518- 67 1.86 46 2.00 65 2.24
163 0.396 0.764 0.518- 43 1.88 38 1.96 41 2.24
164 0.571 0.735 0.336- 69 1.84 36 2.05 34 2.05
165 0.425 0.923 0.217- 47 1.84 42 2.05
166 0.592 0.904 0.643- 48 1.87 65 1.88
167 0.395 0.760 0.635- 41 1.76 40 1.97
168 0.571 0.735 0.217- 71 1.84 34 2.05
169 0.764 0.261 0.577- 56 1.79 49 1.98 54 2.12
170 0.925 0.235 0.276- 50 1.84 7 2.05 5 2.05
171 0.737 0.090 0.276- 66 1.84 55 2.05 53 2.05
172 0.898 0.063 0.578- 72 1.79 1 1.99 70 2.13
173 0.765 0.263 0.457- 54 1.85 51 1.98 52 2.01
174 0.925 0.235 0.395- 52 1.84 5 2.05 3 2.20
175 0.737 0.090 0.395- 68 1.84 53 2.05 51 2.23
176 0.897 0.062 0.457- 70 1.86 3 1.98 68 2.01
177 0.759 0.257 0.336- 53 1.84 52 2.05 50 2.05
178 0.932 0.229 0.518- 3 1.85 54 1.99 1 2.30
179 0.730 0.097 0.518- 51 1.88 70 1.96 49 2.26
180 0.904 0.069 0.336- 5 1.84 68 2.05 66 2.05
181 0.759 0.257 0.217- 55 1.84 50 2.05
182 0.927 0.233 0.643- 1 1.85 56 1.90
183 0.736 0.092 0.642- 49 1.85 72 1.90
184 0.904 0.069 0.217- 7 1.84 66 2.05
185 0.766 0.594 0.578- 64 1.80 57 1.98 62 2.10
186 0.925 0.569 0.276- 58 1.84 15 2.05 13 2.05
187 0.737 0.423 0.276- 50 1.84 63 2.05 61 2.05
188 0.899 0.395 0.577- 56 1.79 9 1.99 54 2.10
189 0.765 0.597 0.458- 62 1.86 59 1.97 60 2.02
190 0.925 0.569 0.395- 60 1.84 13 2.05 11 2.19
191 0.737 0.423 0.395- 52 1.84 61 2.05 59 2.23
192 0.897 0.395 0.457- 54 1.85 11 1.98 52 2.01
193 0.759 0.590 0.336- 61 1.84 60 2.05 58 2.05
194 0.932 0.562 0.518- 11 1.85 62 2.01 9 2.27
195 0.730 0.430 0.517- 59 1.89 54 1.96 57 2.19
196 0.904 0.402 0.336- 13 1.84 52 2.05 50 2.05
197 0.759 0.590 0.217- 63 1.84 58 2.05
198 0.930 0.565 0.640- 9 1.82 64 1.92
199 0.739 0.421 0.643- 56 1.87 57 1.90
200 0.904 0.402 0.217- 15 1.84 50 2.05
201 0.763 0.931 0.577- 72 1.78 65 2.04 70 2.09
202 0.925 0.902 0.276- 66 1.84 23 2.05 21 2.05
203 0.737 0.757 0.276- 58 1.84 71 2.05 69 2.05
204 0.898 0.730 0.580- 64 1.83 17 1.95 62 2.13
205 0.765 0.930 0.457- 70 1.84 67 2.00 68 2.02
206 0.925 0.902 0.395- 68 1.84 21 2.05 19 2.20
207 0.737 0.757 0.395- 60 1.84 69 2.05 67 2.23
208 0.897 0.729 0.458- 62 1.86 19 1.97 60 2.02
209 0.759 0.923 0.336- 69 1.84 68 2.05 66 2.05
210 0.931 0.895 0.518- 19 1.85 70 2.00 17 2.28
211 0.730 0.764 0.518- 67 1.88 62 1.96 65 2.27
212 0.904 0.735 0.336- 21 1.84 60 2.05 58 2.05
213 0.759 0.923 0.217- 71 1.84 66 2.05
214 0.925 0.901 0.643- 17 1.85 72 1.91
215 0.735 0.761 0.639- 65 1.81 64 1.94
216 0.904 0.735 0.217- 23 1.84 58 2.05
217 0.511 0.676 0.710- 218 1.82 40 1.84
218 0.463 0.700 0.777- 217 1.82 221 1.84 220 1.85 222 1.87
219 0.784 0.652 0.731- 240 1.00 223 1.44 224 1.44 64 2.58
220 0.357 0.618 0.785- 227 1.08 225 1.08 226 1.10 218 1.85
221 0.545 0.677 0.834- 230 1.08 229 1.09 228 1.09 218 1.84
222 0.426 0.830 0.776- 231 1.06 233 1.07 232 1.08 218 1.87
223 0.846 0.725 0.752- 235 1.03 234 1.03 236 1.07 219 1.44
224 0.794 0.557 0.755- 239 1.04 238 1.04 237 1.07 219 1.44
225 0.311 0.623 0.749- 220 1.08
226 0.379 0.542 0.790- 220 1.10
227 0.314 0.637 0.820- 220 1.08
228 0.570 0.602 0.834- 221 1.09
229 0.607 0.725 0.832- 221 1.09
230 0.510 0.689 0.872- 221 1.08
231 0.390 0.848 0.812- 222 1.06
232 0.487 0.877 0.772- 222 1.08
233 0.379 0.844 0.743- 222 1.07
234 0.838 0.733 0.794- 223 1.03
235 0.916 0.704 0.744- 223 1.03
236 0.834 0.795 0.735- 223 1.07
237 0.744 0.506 0.738- 224 1.07
238 0.863 0.531 0.747- 224 1.04
239 0.784 0.563 0.796- 224 1.04
240 0.715 0.670 0.722- 219 1.00
LATTYP: Found a simple tetragonal cell.
ALAT = 13.8353400000
C/A-ratio = 1.7901952536
Lattice vectors:
A1 = ( 13.8353400000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 13.8353400000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 24.7679600000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 4740.9995
direct lattice vectors reciprocal lattice vectors
13.835340000 0.000000000 0.000000000 0.072278672 0.000000000 0.000000000
0.000000000 13.835340000 0.000000000 0.000000000 0.072278672 0.000000000
0.000000000 0.000000000 24.767960000 0.000000000 0.000000000 0.040374742
length of vectors
13.835340000 13.835340000 24.767960000 0.072278672 0.072278672 0.040374742
position of ions in fractional coordinates (direct lattice)
0.998830900 0.162038350 0.593988760
0.164533380 0.329305140 0.276201780
0.996490410 0.163915250 0.463438880
0.164533380 0.329305140 0.394983870
0.997866710 0.162638470 0.335592830
0.164393100 0.330962300 0.510729330
0.997866710 0.162638470 0.216810740
0.165713600 0.330006170 0.626459940
0.999658930 0.493689280 0.591867900
0.164533380 0.662638470 0.276201780
0.996553350 0.497507860 0.463239420
0.164533380 0.662638470 0.394983870
0.997866710 0.495971810 0.335592830
0.162600520 0.664104820 0.510736240
0.997866710 0.495971810 0.216810740
0.164168260 0.662649550 0.626385970
0.995905520 0.828003660 0.594183270
0.164533380 0.995971810 0.276201780
0.995698150 0.830555890 0.463868990
0.164533380 0.995971810 0.394983870
0.997866710 0.829305140 0.335592830
0.161948340 0.997724520 0.510659380
0.997866710 0.829305140 0.216810740
0.163969230 0.995015180 0.626735310
0.330307330 0.162330240 0.593582950
0.497866710 0.329305140 0.276201780
0.329770030 0.164076530 0.463429070
0.497866710 0.329305140 0.394983870
0.331200040 0.162638470 0.335592830
0.496380270 0.330956750 0.510689010
0.331200040 0.162638470 0.216810740
0.497570930 0.328728270 0.626564450
0.334681550 0.499428110 0.594320130
0.497866710 0.662638470 0.276201780
0.330802290 0.498658590 0.464112700
0.497866710 0.662638470 0.394983870
0.331200040 0.495971810 0.335592830
0.495546500 0.663321310 0.514704270
0.331200040 0.495971810 0.216810740
0.500381580 0.664168750 0.636362370
0.327647990 0.831963960 0.590443590
0.497866710 0.995971810 0.276201780
0.329928020 0.830273140 0.462776910
0.497866710 0.995971810 0.394983870
0.331200040 0.829305140 0.335592830
0.496089020 0.997524130 0.510722690
0.331200040 0.829305140 0.216810740
0.496851350 0.996202150 0.626707800
0.663929460 0.162343440 0.593095370
0.831200040 0.329305140 0.276201780
0.662971300 0.163728480 0.463425610
0.831200040 0.329305140 0.394983870
0.664533380 0.162638470 0.335592830
0.830523650 0.329658010 0.510372000
0.664533380 0.162638470 0.216810740
0.831776140 0.327651240 0.626265760
0.668205180 0.491944960 0.590531810
0.831200040 0.662638470 0.276201780
0.663253640 0.498480090 0.463020450
0.831200040 0.662638470 0.394983870
0.664533380 0.495971810 0.335592830
0.830278600 0.664826130 0.512208810
0.664533380 0.495971810 0.216810740
0.829617880 0.659539050 0.630134350
0.660152390 0.829397760 0.592687570
0.831200040 0.995971810 0.276201780
0.661735150 0.828767320 0.463651380
0.831200040 0.995971810 0.394983870
0.664533380 0.829305140 0.335592830
0.828805510 0.996557340 0.510634720
0.664533380 0.829305140 0.216810740
0.830294200 0.996157310 0.626320310
0.097660940 0.262074100 0.577852490
0.258566710 0.235271810 0.276201780
0.070500040 0.090005140 0.276201780
0.230909430 0.062964030 0.577494360
0.098612900 0.263432770 0.457493090
0.258566710 0.235271810 0.394983870
0.070500040 0.090005140 0.394983870
0.229575370 0.062500740 0.457345810
0.091900040 0.256671810 0.335592830
0.264957870 0.228802580 0.518068500
0.062981080 0.097340300 0.518371210
0.237166710 0.068605140 0.335592830
0.091900040 0.256671810 0.216810740
0.259514020 0.233378720 0.642429780
0.068769130 0.091382240 0.642870980
0.237166710 0.068605140 0.216810740
0.098076130 0.594984310 0.577150030
0.258566710 0.568605140 0.276201780
0.070500040 0.423338470 0.276201780
0.231939240 0.396857560 0.577496880
0.098230140 0.596564310 0.457074460
0.258566710 0.568605140 0.394983870
0.070500040 0.423338470 0.394983870
0.230608700 0.395807620 0.457357160
0.091900040 0.590005140 0.335592830
0.265336860 0.562874580 0.518270460
0.063504080 0.430413220 0.517789930
0.237166710 0.401938470 0.335592830
0.091900040 0.590005140 0.216810740
0.258210930 0.568330580 0.642856640
0.069916710 0.423351430 0.642241790
0.237166710 0.401938470 0.216810740
0.096316980 0.928460470 0.577571610
0.258566710 0.901938470 0.276201780
0.070500040 0.756671810 0.276201780
0.227526880 0.730974930 0.576457130
0.097462730 0.930468420 0.457276120
0.258566710 0.901938470 0.394983870
0.070500040 0.756671810 0.394983870
0.229924940 0.728989410 0.457245210
0.091900040 0.923338470 0.335592830
0.264039930 0.895996340 0.516656130
0.061991780 0.763148630 0.518016600
0.237166710 0.735271810 0.335592830
0.091900040 0.923338470 0.216810740
0.257190430 0.902695410 0.642930470
0.068598630 0.757501570 0.643021930
0.237166710 0.735271810 0.216810740
0.429714340 0.261694290 0.577751820
0.591900040 0.235271810 0.276201780
0.403833380 0.090005140 0.276201780
0.564301280 0.063616280 0.577518700
0.431195320 0.263496120 0.457216990
0.591900040 0.235271810 0.394983870
0.403833380 0.090005140 0.394983870
0.563579450 0.062047500 0.457178240
0.425233380 0.256671810 0.335592830
0.597962900 0.228260270 0.517735680
0.396511100 0.097450990 0.517717220
0.570500040 0.068605140 0.335592830
0.425233380 0.256671810 0.216810740
0.592551160 0.233021920 0.642163470
0.401528640 0.091925940 0.642446830
0.570500040 0.068605140 0.216810740
0.430507760 0.595243490 0.581852370
0.591900040 0.568605140 0.276201780
0.403833380 0.423338470 0.276201780
0.565285650 0.392776760 0.576720160
0.432103760 0.597447790 0.458825550
0.591900040 0.568605140 0.394983870
0.403833380 0.423338470 0.394983870
0.563465670 0.395615300 0.457333760
0.425233380 0.590005140 0.335592830
0.598762380 0.561496410 0.518135350
0.397121190 0.430989530 0.518552040
0.570500040 0.401938470 0.335592830
0.425233380 0.590005140 0.216810740
0.597034320 0.561076440 0.635547270
0.402786050 0.423147700 0.642827930
0.570500040 0.401938470 0.216810740
0.429504180 0.931492330 0.576787980
0.591900040 0.901938470 0.276201780
0.403833380 0.756671810 0.276201780
0.563869210 0.730830670 0.581308450
0.431435860 0.930204320 0.457242170
0.591900040 0.901938470 0.394983870
0.403833380 0.756671810 0.394983870
0.562709910 0.728001050 0.459132860
0.425233380 0.923338470 0.335592830
0.597711950 0.895473660 0.517915690
0.395752970 0.763983690 0.517955890
0.570500040 0.735271810 0.335592830
0.425233380 0.923338470 0.216810740
0.591516410 0.904037320 0.642988040
0.395484170 0.760229210 0.635301770
0.570500040 0.735271810 0.216810740
0.763831280 0.261182530 0.577079810
0.925233380 0.235271810 0.276201780
0.737166710 0.090005140 0.276201780
0.898499190 0.063328090 0.577855210
0.765134590 0.262984760 0.457042450
0.925233380 0.235271810 0.394983870
0.737166710 0.090005140 0.394983870
0.897090900 0.061928680 0.457448410
0.758566710 0.256671810 0.335592830
0.931599870 0.228664640 0.517709570
0.729594070 0.097171250 0.517970220
0.903833380 0.068605140 0.335592830
0.758566710 0.256671810 0.216810740
0.926986750 0.232847180 0.642749370
0.735586370 0.091776100 0.642090930
0.903833380 0.068605140 0.216810740
0.766458030 0.593948700 0.578308680
0.925233380 0.568605140 0.276201780
0.737166710 0.423338470 0.276201780
0.898686230 0.394781950 0.576903390
0.765327240 0.597489030 0.458161830
0.925233380 0.568605140 0.394983870
0.737166710 0.423338470 0.394983870
0.897261190 0.395203230 0.457146460
0.758566710 0.590005140 0.335592830
0.932188560 0.562102380 0.517716520
0.730427020 0.429709060 0.516960940
0.903833380 0.401938470 0.335592830
0.758566710 0.590005140 0.216810740
0.929802500 0.564970720 0.639581880
0.738648060 0.420706040 0.642901780
0.903833380 0.401938470 0.216810740
0.763281870 0.930860150 0.577046060
0.925233380 0.901938470 0.276201780
0.737166710 0.756671810 0.276201780
0.898270320 0.729553890 0.580306620
0.764564830 0.929911240 0.457302560
0.925233380 0.901938470 0.394983870
0.737166710 0.756671810 0.394983870
0.896622130 0.728933400 0.457751050
0.758566710 0.923338470 0.335592830
0.930840260 0.894950000 0.518462080
0.729665170 0.763635260 0.518345680
0.903833380 0.735271810 0.335592830
0.758566710 0.923338470 0.216810740
0.925498800 0.901208620 0.642967750
0.735092800 0.761436310 0.638954860
0.903833380 0.735271810 0.216810740
0.510799400 0.675635920 0.710252290
0.462527290 0.699821170 0.777460900
0.783742160 0.651917700 0.730880700
0.356992430 0.618270370 0.784848140
0.545269330 0.676717620 0.834338360
0.426029210 0.829560760 0.775890050
0.846171290 0.725322010 0.752359370
0.793988000 0.557352400 0.754772040
0.311422100 0.622815840 0.749422790
0.378579800 0.542478180 0.789647990
0.314233860 0.637489750 0.819723150
0.570093840 0.601791960 0.834475860
0.607306220 0.724852790 0.832375910
0.509700440 0.688711700 0.872342990
0.389558770 0.848301830 0.812274570
0.487374700 0.876970520 0.771593360
0.378793580 0.844282970 0.742622790
0.837751850 0.733033600 0.793602410
0.916062620 0.703832020 0.744276540
0.834422160 0.795225320 0.734664040
0.744421170 0.505955840 0.738465560
0.862678500 0.530504270 0.746817280
0.784365750 0.563368650 0.796133070
0.715304000 0.669851140 0.721853960
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
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----------------------------------------------------------------------------------------
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)
0.072278672 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.072278672 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.040374742 0.000000000 0.000000000 1.000000000
Length of vectors
0.072278672 0.072278672 0.040374742
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 1068
number of dos NEDOS = 301 number of ions NIONS = 240
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 617400
max r-space proj IRMAX = 2493 max aug-charges IRDMAX= 5255
dimension x,y,z NGX = 70 NGY = 70 NGZ = 126
dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 252
support grid NGXF= 140 NGYF= 140 NGZF= 252
ions per type = 72 145 1 1 5 16
NGX,Y,Z is equivalent to a cutoff of 8.41, 8.41, 8.46 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.82, 16.82, 16.91 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 22.56 22.56 40.39*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050 -0.00050
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= -0.437E-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 = 47.88 16.00 28.09 14.00 12.01 1.00
Ionic Valenz
ZVAL = 12.00 6.00 4.00 5.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.73 1.11 0.75 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 1779.0000 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 = 0.23E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.75 133.31
Fermi-wavevector in a.u.,A,eV,Ry = 1.180801 2.231391 18.970492 1.394292
Thomas-Fermi vector in A = 2.317087
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 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 178
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 : 4741.00
direct lattice vectors reciprocal lattice vectors
13.835340000 0.000000000 0.000000000 0.072278672 0.000000000 0.000000000
0.000000000 13.835340000 0.000000000 0.000000000 0.072278672 0.000000000
0.000000000 0.000000000 24.767960000 0.000000000 0.000000000 0.040374742
length of vectors
13.835340000 13.835340000 24.767960000 0.072278672 0.072278672 0.040374742
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)
0.99883090 0.16203835 0.59398876
0.16453338 0.32930514 0.27620178
0.99649041 0.16391525 0.46343888
0.16453338 0.32930514 0.39498387
0.99786671 0.16263847 0.33559283
0.16439310 0.33096230 0.51072933
0.99786671 0.16263847 0.21681074
0.16571360 0.33000617 0.62645994
0.99965893 0.49368928 0.59186790
0.16453338 0.66263847 0.27620178
0.99655335 0.49750786 0.46323942
0.16453338 0.66263847 0.39498387
0.99786671 0.49597181 0.33559283
0.16260052 0.66410482 0.51073624
0.99786671 0.49597181 0.21681074
0.16416826 0.66264955 0.62638597
0.99590552 0.82800366 0.59418327
0.16453338 0.99597181 0.27620178
0.99569815 0.83055589 0.46386899
0.16453338 0.99597181 0.39498387
0.99786671 0.82930514 0.33559283
0.16194834 0.99772452 0.51065938
0.99786671 0.82930514 0.21681074
0.16396923 0.99501518 0.62673531
0.33030733 0.16233024 0.59358295
0.49786671 0.32930514 0.27620178
0.32977003 0.16407653 0.46342907
0.49786671 0.32930514 0.39498387
0.33120004 0.16263847 0.33559283
0.49638027 0.33095675 0.51068901
0.33120004 0.16263847 0.21681074
0.49757093 0.32872827 0.62656445
0.33468155 0.49942811 0.59432013
0.49786671 0.66263847 0.27620178
0.33080229 0.49865859 0.46411270
0.49786671 0.66263847 0.39498387
0.33120004 0.49597181 0.33559283
0.49554650 0.66332131 0.51470427
0.33120004 0.49597181 0.21681074
0.50038158 0.66416875 0.63636237
0.32764799 0.83196396 0.59044359
0.49786671 0.99597181 0.27620178
0.32992802 0.83027314 0.46277691
0.49786671 0.99597181 0.39498387
0.33120004 0.82930514 0.33559283
0.49608902 0.99752413 0.51072269
0.33120004 0.82930514 0.21681074
0.49685135 0.99620215 0.62670780
0.66392946 0.16234344 0.59309537
0.83120004 0.32930514 0.27620178
0.66297130 0.16372848 0.46342561
0.83120004 0.32930514 0.39498387
0.66453338 0.16263847 0.33559283
0.83052365 0.32965801 0.51037200
0.66453338 0.16263847 0.21681074
0.83177614 0.32765124 0.62626576
0.66820518 0.49194496 0.59053181
0.83120004 0.66263847 0.27620178
0.66325364 0.49848009 0.46302045
0.83120004 0.66263847 0.39498387
0.66453338 0.49597181 0.33559283
0.83027860 0.66482613 0.51220881
0.66453338 0.49597181 0.21681074
0.82961788 0.65953905 0.63013435
0.66015239 0.82939776 0.59268757
0.83120004 0.99597181 0.27620178
0.66173515 0.82876732 0.46365138
0.83120004 0.99597181 0.39498387
0.66453338 0.82930514 0.33559283
0.82880551 0.99655734 0.51063472
0.66453338 0.82930514 0.21681074
0.83029420 0.99615731 0.62632031
0.09766094 0.26207410 0.57785249
0.25856671 0.23527181 0.27620178
0.07050004 0.09000514 0.27620178
0.23090943 0.06296403 0.57749436
0.09861290 0.26343277 0.45749309
0.25856671 0.23527181 0.39498387
0.07050004 0.09000514 0.39498387
0.22957537 0.06250074 0.45734581
0.09190004 0.25667181 0.33559283
0.26495787 0.22880258 0.51806850
0.06298108 0.09734030 0.51837121
0.23716671 0.06860514 0.33559283
0.09190004 0.25667181 0.21681074
0.25951402 0.23337872 0.64242978
0.06876913 0.09138224 0.64287098
0.23716671 0.06860514 0.21681074
0.09807613 0.59498431 0.57715003
0.25856671 0.56860514 0.27620178
0.07050004 0.42333847 0.27620178
0.23193924 0.39685756 0.57749688
0.09823014 0.59656431 0.45707446
0.25856671 0.56860514 0.39498387
0.07050004 0.42333847 0.39498387
0.23060870 0.39580762 0.45735716
0.09190004 0.59000514 0.33559283
0.26533686 0.56287458 0.51827046
0.06350408 0.43041322 0.51778993
0.23716671 0.40193847 0.33559283
0.09190004 0.59000514 0.21681074
0.25821093 0.56833058 0.64285664
0.06991671 0.42335143 0.64224179
0.23716671 0.40193847 0.21681074
0.09631698 0.92846047 0.57757161
0.25856671 0.90193847 0.27620178
0.07050004 0.75667181 0.27620178
0.22752688 0.73097493 0.57645713
0.09746273 0.93046842 0.45727612
0.25856671 0.90193847 0.39498387
0.07050004 0.75667181 0.39498387
0.22992494 0.72898941 0.45724521
0.09190004 0.92333847 0.33559283
0.26403993 0.89599634 0.51665613
0.06199178 0.76314863 0.51801660
0.23716671 0.73527181 0.33559283
0.09190004 0.92333847 0.21681074
0.25719043 0.90269541 0.64293047
0.06859863 0.75750157 0.64302193
0.23716671 0.73527181 0.21681074
0.42971434 0.26169429 0.57775182
0.59190004 0.23527181 0.27620178
0.40383338 0.09000514 0.27620178
0.56430128 0.06361628 0.57751870
0.43119532 0.26349612 0.45721699
0.59190004 0.23527181 0.39498387
0.40383338 0.09000514 0.39498387
0.56357945 0.06204750 0.45717824
0.42523338 0.25667181 0.33559283
0.59796290 0.22826027 0.51773568
0.39651110 0.09745099 0.51771722
0.57050004 0.06860514 0.33559283
0.42523338 0.25667181 0.21681074
0.59255116 0.23302192 0.64216347
0.40152864 0.09192594 0.64244683
0.57050004 0.06860514 0.21681074
0.43050776 0.59524349 0.58185237
0.59190004 0.56860514 0.27620178
0.40383338 0.42333847 0.27620178
0.56528565 0.39277676 0.57672016
0.43210376 0.59744779 0.45882555
0.59190004 0.56860514 0.39498387
0.40383338 0.42333847 0.39498387
0.56346567 0.39561530 0.45733376
0.42523338 0.59000514 0.33559283
0.59876238 0.56149641 0.51813535
0.39712119 0.43098953 0.51855204
0.57050004 0.40193847 0.33559283
0.42523338 0.59000514 0.21681074
0.59703432 0.56107644 0.63554727
0.40278605 0.42314770 0.64282793
0.57050004 0.40193847 0.21681074
0.42950418 0.93149233 0.57678798
0.59190004 0.90193847 0.27620178
0.40383338 0.75667181 0.27620178
0.56386921 0.73083067 0.58130845
0.43143586 0.93020432 0.45724217
0.59190004 0.90193847 0.39498387
0.40383338 0.75667181 0.39498387
0.56270991 0.72800105 0.45913286
0.42523338 0.92333847 0.33559283
0.59771195 0.89547366 0.51791569
0.39575297 0.76398369 0.51795589
0.57050004 0.73527181 0.33559283
0.42523338 0.92333847 0.21681074
0.59151641 0.90403732 0.64298804
0.39548417 0.76022921 0.63530177
0.57050004 0.73527181 0.21681074
0.76383128 0.26118253 0.57707981
0.92523338 0.23527181 0.27620178
0.73716671 0.09000514 0.27620178
0.89849919 0.06332809 0.57785521
0.76513459 0.26298476 0.45704245
0.92523338 0.23527181 0.39498387
0.73716671 0.09000514 0.39498387
0.89709090 0.06192868 0.45744841
0.75856671 0.25667181 0.33559283
0.93159987 0.22866464 0.51770957
0.72959407 0.09717125 0.51797022
0.90383338 0.06860514 0.33559283
0.75856671 0.25667181 0.21681074
0.92698675 0.23284718 0.64274937
0.73558637 0.09177610 0.64209093
0.90383338 0.06860514 0.21681074
0.76645803 0.59394870 0.57830868
0.92523338 0.56860514 0.27620178
0.73716671 0.42333847 0.27620178
0.89868623 0.39478195 0.57690339
0.76532724 0.59748903 0.45816183
0.92523338 0.56860514 0.39498387
0.73716671 0.42333847 0.39498387
0.89726119 0.39520323 0.45714646
0.75856671 0.59000514 0.33559283
0.93218856 0.56210238 0.51771652
0.73042702 0.42970906 0.51696094
0.90383338 0.40193847 0.33559283
0.75856671 0.59000514 0.21681074
0.92980250 0.56497072 0.63958188
0.73864806 0.42070604 0.64290178
0.90383338 0.40193847 0.21681074
0.76328187 0.93086015 0.57704606
0.92523338 0.90193847 0.27620178
0.73716671 0.75667181 0.27620178
0.89827032 0.72955389 0.58030662
0.76456483 0.92991124 0.45730256
0.92523338 0.90193847 0.39498387
0.73716671 0.75667181 0.39498387
0.89662213 0.72893340 0.45775105
0.75856671 0.92333847 0.33559283
0.93084026 0.89495000 0.51846208
0.72966517 0.76363526 0.51834568
0.90383338 0.73527181 0.33559283
0.75856671 0.92333847 0.21681074
0.92549880 0.90120862 0.64296775
0.73509280 0.76143631 0.63895486
0.90383338 0.73527181 0.21681074
0.51079940 0.67563592 0.71025229
0.46252729 0.69982117 0.77746090
0.78374216 0.65191770 0.73088070
0.35699243 0.61827037 0.78484814
0.54526933 0.67671762 0.83433836
0.42602921 0.82956076 0.77589005
0.84617129 0.72532201 0.75235937
0.79398800 0.55735240 0.75477204
0.31142210 0.62281584 0.74942279
0.37857980 0.54247818 0.78964799
0.31423386 0.63748975 0.81972315
0.57009384 0.60179196 0.83447586
0.60730622 0.72485279 0.83237591
0.50970044 0.68871170 0.87234299
0.38955877 0.84830183 0.81227457
0.48737470 0.87697052 0.77159336
0.37879358 0.84428297 0.74262279
0.83775185 0.73303360 0.79360241
0.91606262 0.70383202 0.74427654
0.83442216 0.79522532 0.73466404
0.74442117 0.50595584 0.73846556
0.86267850 0.53050427 0.74681728
0.78436575 0.56336865 0.79613307
0.71530400 0.66985114 0.72185396
position of ions in cartesian coordinates (Angst):
13.81916510 2.24185567 14.71188985
2.27637525 4.55604858 6.84095464
13.78678363 2.26782321 11.47843564
2.27637525 4.55604858 9.78294469
13.80582521 2.25015853 8.31194979
2.27443443 4.57897595 12.64972362
13.80582521 2.25015853 5.36995974
2.29270400 4.56574756 15.51613474
13.83062118 6.83035904 14.65936047
2.27637525 9.16782853 6.84095464
13.78765443 6.88319040 11.47349542
2.27637525 9.16782853 9.78294469
13.80582521 6.86193862 8.31194979
2.24963348 9.18811598 12.64989476
13.80582521 6.86193862 5.36995974
2.27132369 9.16798183 15.51430265
13.77869148 11.45571216 14.71670746
2.27637525 13.77960862 6.84095464
13.77582244 11.49102313 11.48908859
2.27637525 13.77960862 9.78294469
13.80582521 11.47371858 8.31194979
2.24061035 13.80385796 12.64799110
13.80582521 11.47371858 5.36995974
2.26857005 13.76637332 15.52295509
4.56991422 2.24589406 14.70183876
6.88815521 4.55604858 6.84095464
4.56248049 2.27005458 11.47819267
6.88815521 4.55604858 9.78294469
4.58226516 2.25015853 8.31194979
6.86758980 4.57889916 12.64872497
4.58226516 2.25015853 5.36995974
6.88406299 4.54806738 15.51872324
4.63043304 6.90975771 14.72009721
6.88815521 9.16782853 6.84095464
4.57676215 6.89911114 11.49512479
6.88815521 9.16782853 9.78294469
4.58226516 6.86193862 8.31194979
6.85605431 9.17727585 12.74817477
4.58226516 6.86193862 5.36995974
6.92294929 9.18900047 15.76139773
4.53312134 11.51050425 14.62408322
6.88815521 13.77960862 6.84095464
4.56466633 11.48711118 11.46204000
6.88815521 13.77960862 9.78294469
4.58226516 11.47371858 8.31194979
6.86356026 13.80108550 12.64955916
4.58226516 11.47371858 5.36995974
6.87410736 13.78279545 15.52227372
9.18568982 2.24607669 14.68976240
11.49993516 4.55604858 6.84095464
9.17243335 2.26523919 11.47810697
11.49993516 4.55604858 9.78294469
9.19404525 2.25015853 8.31194979
11.49057708 4.56093065 12.64087328
9.19404525 2.25015853 5.36995974
11.50790570 4.53316631 15.51132529
9.24484586 6.80622578 14.62626825
11.49993516 9.16782853 6.84095464
9.17633962 6.89664153 11.46807198
11.49993516 9.16782853 9.78294469
9.19404525 6.86193862 8.31194979
11.48718673 9.19809555 12.68636732
9.19404525 6.86193862 5.36995974
11.47804544 9.12494700 15.60714238
9.13343277 11.47500000 14.67966203
11.49993516 13.77960862 6.84095464
9.15533079 11.46627765 11.48369883
11.49993516 13.77960862 9.78294469
9.19404525 11.47371858 8.31194979
11.46680602 13.78770963 12.64738032
9.19404525 11.47371858 5.36995974
11.48740256 13.78217508 15.51267639
1.35117231 3.62588428 14.31222736
3.57735835 3.25506548 6.84095464
0.97539202 1.24525171 6.84095464
3.19471047 0.87112876 14.30335721
1.36434300 3.64468194 11.33117055
3.57735835 3.25506548 9.78294469
0.97539202 1.24525171 9.78294469
3.17625330 0.86471899 11.32752273
1.27146830 3.55114176 8.31194979
3.66578222 3.16556149 12.83149989
0.87136466 1.34673615 12.83899739
3.28128207 0.94917544 8.31194979
1.27146830 3.55114176 5.36995974
3.59046470 3.22887394 15.91167509
0.95144430 1.26430436 15.92260272
3.28128207 0.94917544 5.36995974
1.35691660 8.23181022 14.29482886
3.57735835 7.86684544 6.84095464
0.97539202 5.85703167 6.84095464
3.20895824 5.49065927 14.30341962
1.35904739 8.25367006 11.32080194
3.57735835 7.86684544 9.78294469
0.97539202 5.85703167 9.78294469
3.19054977 5.47613300 11.32780384
1.27146830 8.16292171 8.31194979
3.67102567 7.78756119 12.83650202
0.87860054 5.95491324 12.82460027
3.28128207 5.56095539 8.31194979
1.27146830 8.16292171 5.36995974
3.57243601 7.86304681 15.92224755
0.96732145 5.85721097 15.90701897
3.28128207 5.56095539 5.36995974
1.33257817 12.84556628 14.30527053
3.57735835 12.47862539 6.84095464
0.97539202 10.46881176 6.84095464
3.14791174 10.11328669 14.27766714
1.34843001 12.87334695 11.32579665
3.57735835 12.47862539 9.78294469
0.97539202 10.46881176 9.78294469
3.18108972 10.08581634 11.32503107
1.27146830 12.77470167 8.31194979
3.65308221 12.39641400 12.79651836
0.85767735 10.55842077 12.83021443
3.28128207 10.17273548 8.31194979
1.27146830 12.77470167 5.36995974
3.55831704 12.48909791 15.92407616
0.94908537 10.48029177 15.92634144
3.28128207 10.17273548 5.36995974
5.94524400 3.62062948 14.30973397
8.18913830 3.25506548 6.84095464
5.58717212 1.24525171 6.84095464
7.80730007 0.88015286 14.30396006
5.96573386 3.64555841 11.32433212
8.18913830 3.25506548 9.78294469
5.58717212 1.24525171 9.78294469
7.79731331 0.85844826 11.32337236
5.88324839 3.55114176 8.31194979
8.27302003 3.15805844 12.82325661
5.48586588 1.34826758 12.82279940
7.89306202 0.94917544 8.31194979
5.88324839 3.55114176 5.36995974
8.19814677 3.22393749 15.90507914
5.55528525 1.27182663 15.91209739
7.89306202 0.94917544 5.36995974
5.95622123 8.23539607 14.41129623
8.18913830 7.86684544 6.84095464
5.58717212 5.85703167 6.84095464
7.82091916 5.43420002 14.28418185
5.97830243 8.26589331 11.36417287
8.18913830 7.86684544 9.78294469
5.58717212 5.85703167 9.78294469
7.79573912 5.47347218 11.32722427
5.88324839 8.16292171 8.31194979
8.28408111 7.76849374 12.83315562
5.49430668 5.96288668 12.84347618
7.89306202 5.56095539 8.31194979
5.88324839 8.16292171 5.36995974
8.26017281 7.76268331 15.74120936
5.57268195 5.85439230 15.92153646
7.89306202 5.56095539 5.36995974
5.94233636 12.88751309 14.28586162
8.18913830 12.47862539 6.84095464
5.58717212 10.46881176 6.84095464
7.80132224 10.11129080 14.39782444
5.96906181 12.86969304 11.32495578
8.18913830 12.47862539 9.78294469
5.58717212 10.46881176 9.78294469
7.78528293 10.07214205 11.37178431
5.88324839 12.77470167 8.31194979
8.26954805 12.38918255 12.82771509
5.47537690 10.56997411 12.82871077
7.89306202 10.17273548 8.31194979
5.88324839 12.77470167 5.36995974
8.18383065 12.50766369 15.92550206
5.47165796 10.51802960 15.73512883
7.89306202 10.17273548 5.36995974
10.56786546 3.61354910 14.29308965
12.80091839 3.25506548 6.84095464
10.19895207 1.24525171 6.84095464
12.43104178 0.87616566 14.31229473
10.58589720 3.63848357 11.32000912
12.80091839 3.25506548 9.78294469
10.19895207 1.24525171 9.78294469
12.41155761 0.85680434 11.33006392
10.49502835 3.55114176 8.31194979
12.88900095 3.16365304 12.82260992
10.09418202 1.34439728 12.82906569
12.50484212 0.94917544 8.31194979
10.49502835 3.55114176 5.36995974
12.82517686 3.22151990 15.91959069
10.17708753 1.26975355 15.90328247
12.50484212 0.94917544 5.36995974
10.60420744 8.21748221 14.32352625
12.80091839 7.86684544 6.84095464
10.19895207 5.85703167 6.84095464
12.43362955 5.46194250 14.28872009
10.58856258 8.26646388 11.34773388
12.80091839 7.86684544 9.78294469
10.19895207 5.85703167 9.78294469
12.41391363 5.46777106 11.32258524
10.49502835 8.16292171 8.31194979
12.89714567 7.77687754 12.82278206
10.10570617 5.94517095 12.80406788
12.50484212 5.56095539 8.31194979
10.49502835 8.16292171 5.36995974
12.86413372 7.81656200 15.84113842
10.21944705 5.82061110 15.92336557
12.50484212 5.56095539 5.36995974
10.56026419 12.87876667 14.29225373
12.80091839 12.47862539 6.84095464
10.19895207 10.46881176 6.84095464
12.42787529 10.09362612 14.37301115
10.57801438 12.86563818 11.32645151
12.80091839 12.47862539 9.78294469
10.19895207 10.46881176 9.78294469
12.40507202 10.08504143 11.33755970
10.49502835 12.77470167 8.31194979
12.87849148 12.38193753 12.84124806
10.09516571 10.56515346 12.83836507
12.50484212 10.17273548 8.31194979
10.49502835 12.77470167 5.36995974
12.80459057 12.46852767 15.92499951
10.17025882 10.53473024 15.82560841
12.50484212 10.17273548 5.36995974
7.06708337 9.34765267 17.59150031
6.39922232 9.68226383 19.25612047
10.84333926 9.01950303 18.10242394
4.93911165 8.55398078 19.43908734
7.54398657 9.36261836 20.66485913
5.89425897 11.47725517 19.21721372
11.70706750 10.03507662 18.63440678
10.98509394 7.71115995 18.69416370
4.30863064 8.61686890 18.56167369
5.23778025 7.50537006 19.55796983
4.34753229 8.81988744 20.30287019
7.88744211 8.32599638 20.66826472
8.40228804 10.02858480 20.61625324
7.05187889 9.52856053 21.60615628
5.38967803 11.73654424 20.11838406
6.74299468 12.13318531 19.11079348
5.24073797 11.68094195 18.39325156
11.59058168 10.14176909 19.65591275
12.67403781 9.73775530 18.43421157
11.54451429 11.00221268 18.19612956
10.29931999 7.00007107 18.29028545
11.93545036 7.33970695 18.49714052
10.85196684 7.79439682 19.71859203
9.89647404 9.26761827 17.87885001
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 86205
maximum and minimum number of plane-waves per node : 86205 86205
maximum number of plane-waves: 86205
maximum index in each direction:
IXMAX= 22 IYMAX= 22 IZMAX= 40
IXMIN= -22 IYMIN= -22 IZMIN= -40
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 90 to avoid them
WARNING: aliasing errors must be expected set NGY to 90 to avoid them
WARNING: aliasing errors must be expected set NGZ to 162 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 809779. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 40170. kBytes
fftplans : 58450. kBytes
grid : 171640. kBytes
one-center: 3732. kBytes
wavefun : 505787. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 45 NGY = 45 NGZ = 81
(NGX =140 NGY =140 NGZ =252)
gives a total of 164025 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1779.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2373
Maximum index for augmentation-charges 1762 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.106
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------