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 2024.06.27 19:28:36
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 0.163 0.593- 87 1.83 182 1.84 73 1.99 172 1.99 83 2.26 178 2.29 3 3.23 24 3.35
56 3.35 72 3.37 8 3.37
2 0.165 0.330 0.276- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.998 0.164 0.463- 178 1.85 83 1.88 176 1.98 77 1.98 174 2.20 79 2.22 5 3.17 1 3.23
54 3.45 22 3.45
4 0.165 0.330 0.394- 78 1.84 95 1.84 77 2.02 96 2.02 100 2.05 81 2.05 6 2.87 2 2.94
5 0.999 0.163 0.335- 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 0.166 0.331 0.510- 96 1.84 77 1.85 99 1.97 82 1.99 92 2.11 73 2.13 4 2.87 8 2.87
27 3.46 35 3.47 11 3.47
7 0.999 0.163 0.216- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.167 0.330 0.626- 92 1.78 73 1.79 103 1.89 86 1.91 6 2.87 9 3.34 25 3.35 1 3.37
33 3.40
9 0.000 0.494 0.591- 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 3.37 64 3.41
10 0.165 0.663 0.276- 90 1.84 107 1.84 101 2.05 120 2.05 97 2.05 116 2.05 12 2.94
11 0.998 0.497 0.463- 194 1.85 99 1.88 93 1.97 192 1.98 190 2.20 95 2.22 13 3.16 9 3.19
14 3.46 54 3.47 6 3.47
12 0.165 0.663 0.394- 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 0.999 0.496 0.335- 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 0.164 0.664 0.510- 112 1.85 93 1.85 115 1.97 98 2.00 108 2.08 89 2.10 16 2.87 12 2.87
11 3.46 35 3.46 19 3.46 43 3.47
15 0.999 0.496 0.216- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.165 0.663 0.626- 108 1.79 89 1.79 102 1.89 119 1.91 14 2.87 17 3.36 33 3.36 9 3.37
41 3.38
17 0.997 0.829 0.593- 119 1.85 214 1.85 204 1.95 105 2.01 210 2.27 115 2.28 19 3.23 16 3.36
72 3.36 24 3.37 64 3.39
18 0.165 0.996 0.276- 75 1.84 106 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.997 0.830 0.463- 210 1.86 115 1.87 208 1.97 109 1.98 206 2.20 111 2.23 21 3.18 17 3.23
62 3.45 70 3.46 22 3.46 14 3.46
20 0.165 0.996 0.394- 79 1.84 110 1.84 80 2.01 109 2.02 84 2.05 113 2.05 22 2.86 18 2.94
21 0.999 0.830 0.335- 113 1.84 212 1.84 206 2.05 111 2.05 107 2.05 202 2.05 23 2.94 19 3.18
22 0.163 0.998 0.510- 109 1.85 80 1.85 83 1.96 114 1.99 76 2.11 105 2.12 20 2.86 24 2.88
3 3.45 19 3.46 27 3.47
23 0.999 0.830 0.216- 117 1.84 216 1.84 202 2.05 107 2.05 21 2.94
24 0.165 0.996 0.626- 105 1.79 76 1.80 118 1.86 87 1.91 22 2.88 41 3.32 1 3.35 25 3.37
17 3.37
25 0.331 0.163 0.593- 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 0.499 0.330 0.276- 122 1.84 139 1.84 152 2.05 133 2.05 148 2.05 129 2.05 28 2.94
27 0.331 0.164 0.463- 82 1.86 131 1.87 125 1.97 80 1.98 78 2.20 127 2.22 29 3.17 25 3.22
6 3.46 46 3.46 30 3.47 22 3.47
28 0.499 0.330 0.394- 126 1.84 143 1.84 144 2.01 125 2.01 148 2.05 129 2.05 30 2.87 26 2.94
29 0.332 0.163 0.335- 84 1.84 129 1.84 127 2.05 78 2.05 74 2.05 123 2.05 31 2.94 27 3.17
30 0.498 0.331 0.510- 144 1.85 125 1.85 147 1.97 130 2.00 140 2.08 121 2.13 28 2.87 32 2.87
35 3.46 27 3.47 51 3.47 59 3.48
31 0.332 0.163 0.216- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.499 0.329 0.626- 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 0.500 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 3.39 8 3.40
34 0.499 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 0.332 0.499 0.463- 98 1.85 147 1.88 141 1.96 96 1.99 94 2.21 143 2.24 37 3.18 33 3.23
30 3.46 38 3.46 14 3.46 6 3.47
36 0.499 0.663 0.394- 142 1.84 159 1.84 141 2.04 160 2.04 145 2.05 164 2.05 34 2.94 38 2.96
37 0.332 0.496 0.335- 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 0.497 0.663 0.514- 141 1.88 160 1.88 163 1.97 146 2.00 137 2.12 156 2.12 36 2.96 40 3.01
35 3.46 67 3.48
39 0.332 0.496 0.216- 104 1.84 149 1.84 90 2.05 139 2.05 37 2.94
40 0.500 0.665 0.636- 217 1.84 156 1.87 137 1.91 167 1.96 150 1.96 38 3.01 65 3.36 33 3.39
41 0.328 0.833 0.590- 167 1.76 118 1.89 108 2.00 153 2.00 114 2.21 163 2.24 43 3.16 24 3.32
16 3.38 48 3.38
42 0.499 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 0.331 0.830 0.462- 114 1.86 163 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 0.499 0.996 0.394- 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 0.332 0.830 0.335- 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 0.498 0.997 0.510- 157 1.85 128 1.85 131 1.97 162 1.99 153 2.09 124 2.11 44 2.87 48 2.87
27 3.46 51 3.46 43 3.47 67 3.47
47 0.332 0.830 0.216- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.498 0.997 0.626- 153 1.79 124 1.80 166 1.87 135 1.91 46 2.87 65 3.34 25 3.36 49 3.37
41 3.38
49 0.665 0.163 0.592- 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 3.37
50 0.832 0.330 0.276- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.664 0.164 0.463- 130 1.85 179 1.87 128 1.97 173 1.98 126 2.20 175 2.22 53 3.17 49 3.21
70 3.46 46 3.46 54 3.46 30 3.47
52 0.832 0.330 0.394- 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 0.335- 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 0.832 0.330 0.510- 192 1.85 173 1.85 195 1.97 178 1.98 188 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 0.216- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94
56 0.833 0.328 0.626- 169 1.79 188 1.79 199 1.87 182 1.91 54 2.87 57 3.33 1 3.35 49 3.36
9 3.37
57 0.669 0.493 0.590- 150 1.77 199 1.90 185 1.98 140 2.01 195 2.20 146 2.25 59 3.16 56 3.33
64 3.37 32 3.39
58 0.832 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 0.665 0.498 0.462- 146 1.86 195 1.88 189 1.97 144 1.99 142 2.19 191 2.22 61 3.16 57 3.16
30 3.48
60 0.832 0.663 0.394- 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 0.335- 193 1.84 148 1.84 191 2.05 142 2.05 138 2.05 187 2.05 63 2.94 59 3.16
62 0.832 0.665 0.511- 208 1.86 189 1.86 211 1.96 194 2.00 185 2.10 204 2.13 60 2.90 64 2.92
19 3.45 67 3.47
63 0.665 0.496 0.216- 197 1.84 152 1.84 187 2.05 138 2.05 61 2.94
64 0.831 0.660 0.629- 185 1.80 204 1.83 198 1.92 215 1.93 62 2.92 57 3.37 17 3.39 9 3.41
65 3.44
65 0.661 0.829 0.592- 215 1.82 166 1.87 156 1.92 201 2.04 162 2.24 211 2.27 67 3.20 48 3.34
40 3.36 72 3.40 64 3.44
66 0.832 0.996 0.276- 171 1.84 202 1.84 213 2.05 184 2.05 209 2.05 180 2.05 68 2.94
67 0.663 0.829 0.463- 162 1.86 211 1.87 160 1.96 205 2.00 158 2.21 207 2.22 69 3.17 65 3.20
62 3.47 46 3.47 70 3.48 38 3.48
68 0.832 0.996 0.394- 175 1.84 206 1.84 176 2.01 205 2.02 209 2.05 180 2.05 70 2.87 66 2.94
69 0.665 0.830 0.335- 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 0.830 0.996 0.510- 205 1.84 176 1.86 179 1.97 210 1.99 201 2.09 172 2.13 68 2.87 72 2.87
19 3.46 51 3.46 67 3.48
71 0.665 0.830 0.216- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.831 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 0.099 0.262 0.577- 8 1.79 1 1.99 6 2.13
74 0.259 0.236 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 0.232 0.063 0.577- 24 1.80 25 1.98 22 2.11
77 0.100 0.264 0.457- 6 1.85 3 1.98 4 2.02
78 0.259 0.236 0.394- 4 1.84 29 2.05 27 2.20
79 0.071 0.090 0.394- 20 1.84 5 2.05 3 2.22
80 0.231 0.063 0.457- 22 1.85 27 1.98 20 2.01
81 0.093 0.257 0.335- 5 1.84 4 2.05 2 2.05
82 0.266 0.229 0.517- 27 1.86 6 1.99 25 2.27
83 0.064 0.098 0.518- 3 1.88 22 1.96 1 2.26
84 0.238 0.069 0.335- 29 1.84 20 2.05 18 2.05
85 0.093 0.257 0.216- 7 1.84 2 2.05
86 0.260 0.234 0.642- 25 1.84 8 1.91
87 0.070 0.092 0.642- 1 1.83 24 1.91
88 0.238 0.069 0.216- 31 1.84 18 2.05
89 0.099 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 0.424 0.276- 2 1.84 15 2.05 13 2.05
92 0.233 0.397 0.577- 8 1.78 33 2.05 6 2.11
93 0.099 0.597 0.456- 14 1.85 11 1.97 12 2.01
94 0.259 0.569 0.394- 12 1.84 37 2.05 35 2.21
95 0.071 0.424 0.394- 4 1.84 13 2.05 11 2.22
96 0.232 0.396 0.457- 6 1.84 35 1.99 4 2.02
97 0.093 0.590 0.335- 13 1.84 12 2.05 10 2.05
98 0.266 0.563 0.518- 35 1.85 14 2.00 33 2.29
99 0.065 0.431 0.517- 11 1.88 6 1.97 9 2.22
100 0.238 0.402 0.335- 37 1.84 4 2.05 2 2.05
101 0.093 0.590 0.216- 15 1.84 10 2.05
102 0.259 0.569 0.642- 33 1.86 16 1.89
103 0.071 0.424 0.642- 9 1.86 8 1.89
104 0.238 0.402 0.216- 39 1.84 2 2.05
105 0.097 0.929 0.577- 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 0.229 0.731 0.576- 16 1.79 41 2.00 14 2.08
109 0.098 0.931 0.457- 22 1.85 19 1.98 20 2.02
110 0.259 0.902 0.394- 20 1.84 45 2.05 43 2.19
111 0.071 0.757 0.394- 12 1.84 21 2.05 19 2.23
112 0.231 0.729 0.457- 14 1.85 43 1.97 12 2.01
113 0.093 0.924 0.335- 21 1.84 20 2.05 18 2.05
114 0.265 0.896 0.516- 43 1.86 22 1.99 41 2.21
115 0.063 0.764 0.517- 19 1.87 14 1.97 17 2.28
116 0.238 0.736 0.335- 45 1.84 12 2.05 10 2.05
117 0.093 0.924 0.216- 23 1.84 18 2.05
118 0.258 0.903 0.642- 24 1.86 41 1.89
119 0.070 0.758 0.642- 17 1.85 16 1.91
120 0.238 0.736 0.216- 47 1.84 10 2.05
121 0.431 0.262 0.577- 32 1.79 25 1.98 30 2.13
122 0.593 0.236 0.276- 26 1.84 55 2.05 53 2.05
123 0.405 0.090 0.276- 42 1.84 31 2.05 29 2.05
124 0.565 0.064 0.577- 48 1.80 49 1.98 46 2.11
125 0.432 0.264 0.457- 30 1.85 27 1.97 28 2.01
126 0.593 0.236 0.394- 28 1.84 53 2.05 51 2.20
127 0.405 0.090 0.394- 44 1.84 29 2.05 27 2.22
128 0.565 0.062 0.457- 46 1.85 51 1.97 44 2.01
129 0.426 0.257 0.335- 29 1.84 28 2.05 26 2.05
130 0.599 0.229 0.517- 51 1.85 30 2.00 49 2.27
131 0.398 0.098 0.517- 27 1.87 46 1.97 25 2.27
132 0.571 0.069 0.335- 53 1.84 44 2.05 42 2.05
133 0.426 0.257 0.216- 31 1.84 26 2.05
134 0.594 0.233 0.642- 49 1.85 32 1.91
135 0.403 0.092 0.642- 25 1.84 48 1.91
136 0.571 0.069 0.216- 55 1.84 42 2.05
137 0.431 0.596 0.581- 33 1.90 40 1.91 38 2.12
138 0.593 0.569 0.276- 34 1.84 63 2.05 61 2.05
139 0.405 0.424 0.276- 26 1.84 39 2.05 37 2.05
140 0.566 0.393 0.576- 32 1.79 57 2.01 30 2.08
141 0.433 0.598 0.458- 38 1.88 35 1.96 36 2.04
142 0.593 0.569 0.394- 36 1.84 61 2.05 59 2.19
143 0.405 0.424 0.394- 28 1.84 37 2.05 35 2.24
144 0.564 0.396 0.457- 30 1.85 59 1.99 28 2.01
145 0.426 0.590 0.335- 37 1.84 36 2.05 34 2.05
146 0.600 0.562 0.518- 59 1.86 38 2.00 57 2.25
147 0.398 0.431 0.518- 35 1.88 30 1.97 33 2.27
148 0.571 0.402 0.335- 61 1.84 28 2.05 26 2.05
149 0.426 0.590 0.216- 39 1.84 34 2.05
150 0.598 0.562 0.635- 57 1.77 40 1.96
151 0.404 0.423 0.642- 33 1.86 32 1.89
152 0.571 0.402 0.216- 63 1.84 26 2.05
153 0.430 0.932 0.576- 48 1.79 41 2.00 46 2.09
154 0.593 0.902 0.276- 42 1.84 71 2.05 69 2.05
155 0.405 0.757 0.276- 34 1.84 47 2.05 45 2.05
156 0.565 0.731 0.581- 40 1.87 65 1.92 38 2.12
157 0.432 0.931 0.457- 46 1.85 43 1.98 44 2.01
158 0.593 0.902 0.394- 44 1.84 69 2.05 67 2.21
159 0.405 0.757 0.394- 36 1.84 45 2.05 43 2.21
160 0.564 0.728 0.458- 38 1.88 67 1.96 36 2.04
161 0.426 0.924 0.335- 45 1.84 44 2.05 42 2.05
162 0.599 0.896 0.517- 67 1.86 46 1.99 65 2.24
163 0.397 0.764 0.517- 43 1.88 38 1.97 41 2.24
164 0.571 0.736 0.335- 69 1.84 36 2.05 34 2.05
165 0.426 0.924 0.216- 47 1.84 42 2.05
166 0.593 0.904 0.642- 65 1.87 48 1.87
167 0.397 0.761 0.635- 41 1.76 40 1.96
168 0.571 0.736 0.216- 71 1.84 34 2.05
169 0.765 0.262 0.576- 56 1.79 49 1.98 54 2.12
170 0.926 0.236 0.276- 50 1.84 7 2.05 5 2.05
171 0.738 0.090 0.276- 66 1.84 55 2.05 53 2.05
172 0.899 0.064 0.577- 72 1.79 1 1.99 70 2.13
173 0.766 0.263 0.456- 54 1.85 51 1.98 52 2.01
174 0.926 0.236 0.394- 52 1.84 5 2.05 3 2.20
175 0.738 0.090 0.394- 68 1.84 53 2.05 51 2.22
176 0.898 0.062 0.457- 70 1.86 3 1.98 68 2.01
177 0.759 0.257 0.335- 53 1.84 52 2.05 50 2.05
178 0.933 0.229 0.517- 3 1.85 54 1.98 1 2.29
179 0.731 0.097 0.517- 51 1.87 70 1.97 49 2.26
180 0.905 0.069 0.335- 5 1.84 68 2.05 66 2.05
181 0.759 0.257 0.216- 55 1.84 50 2.05
182 0.928 0.233 0.642- 1 1.84 56 1.91
183 0.737 0.092 0.641- 49 1.85 72 1.90
184 0.905 0.069 0.216- 7 1.84 66 2.05
185 0.768 0.594 0.577- 64 1.80 57 1.98 62 2.10
186 0.926 0.569 0.276- 58 1.84 15 2.05 13 2.05
187 0.738 0.424 0.276- 50 1.84 63 2.05 61 2.05
188 0.900 0.395 0.576- 56 1.79 9 1.99 54 2.10
189 0.766 0.598 0.457- 62 1.86 59 1.97 60 2.02
190 0.926 0.569 0.394- 60 1.84 13 2.05 11 2.20
191 0.738 0.424 0.394- 52 1.84 61 2.05 59 2.22
192 0.898 0.396 0.457- 54 1.85 11 1.98 52 2.01
193 0.759 0.590 0.335- 61 1.84 60 2.05 58 2.05
194 0.933 0.562 0.517- 11 1.85 62 2.00 9 2.27
195 0.731 0.430 0.516- 59 1.88 54 1.97 57 2.20
196 0.905 0.402 0.335- 13 1.84 52 2.05 50 2.05
197 0.759 0.590 0.216- 63 1.84 58 2.05
198 0.930 0.566 0.639- 9 1.82 64 1.92
199 0.739 0.421 0.642- 56 1.87 57 1.90
200 0.905 0.402 0.216- 15 1.84 50 2.05
201 0.764 0.931 0.576- 72 1.78 65 2.04 70 2.09
202 0.926 0.902 0.276- 66 1.84 23 2.05 21 2.05
203 0.738 0.757 0.276- 58 1.84 71 2.05 69 2.05
204 0.899 0.730 0.579- 64 1.83 17 1.95 62 2.13
205 0.766 0.930 0.457- 70 1.84 67 2.00 68 2.02
206 0.926 0.902 0.394- 68 1.84 21 2.05 19 2.20
207 0.738 0.757 0.394- 60 1.84 69 2.05 67 2.22
208 0.898 0.729 0.457- 62 1.86 19 1.97 60 2.02
209 0.759 0.924 0.335- 69 1.84 68 2.05 66 2.05
210 0.932 0.895 0.518- 19 1.86 70 1.99 17 2.27
211 0.731 0.764 0.518- 67 1.87 62 1.96 65 2.27
212 0.905 0.736 0.335- 21 1.84 60 2.05 58 2.05
213 0.759 0.924 0.216- 71 1.84 66 2.05
214 0.927 0.902 0.642- 17 1.85 72 1.91
215 0.736 0.761 0.639- 65 1.82 64 1.93
216 0.905 0.736 0.216- 23 1.84 58 2.05
217 0.509 0.673 0.710- 40 1.84 218 2.00
218 0.464 0.695 0.785- 221 1.81 220 1.83 222 1.85 217 2.00
219 0.763 0.651 0.741- 240 1.06 223 1.40 224 1.42
220 0.362 0.610 0.789- 227 1.06 225 1.07 226 1.09 218 1.83
221 0.538 0.675 0.844- 230 1.05 229 1.08 228 1.08 218 1.81
222 0.425 0.823 0.781- 231 1.04 233 1.05 232 1.06 218 1.85
223 0.824 0.726 0.758- 235 0.98 234 0.98 236 1.05 219 1.40
224 0.778 0.557 0.762- 239 0.98 238 0.99 237 1.04 219 1.42
225 0.321 0.614 0.753- 220 1.07
226 0.385 0.535 0.795- 220 1.09
227 0.316 0.628 0.822- 220 1.06
228 0.564 0.601 0.846- 221 1.08
229 0.598 0.724 0.844- 221 1.08
230 0.499 0.686 0.880- 221 1.05
231 0.384 0.840 0.815- 222 1.04
232 0.483 0.872 0.779- 222 1.06
233 0.383 0.836 0.747- 222 1.05
234 0.824 0.733 0.797- 223 0.98
235 0.888 0.706 0.746- 223 0.98
236 0.809 0.795 0.743- 223 1.05
237 0.729 0.505 0.749- 224 1.04
238 0.841 0.532 0.750- 224 0.99
239 0.776 0.563 0.801- 224 0.98
240 0.696 0.663 0.721- 219 1.06
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)
0.999459410 0.162623230 0.593307160
0.165415660 0.329752720 0.275559900
0.997834660 0.163913030 0.462779330
0.165415660 0.329752720 0.394341990
0.998748990 0.163086050 0.334950950
0.165758990 0.330949850 0.510085280
0.998748990 0.163086050 0.216168860
0.166508450 0.330353860 0.625834950
0.000373600 0.494305840 0.591365210
0.165415660 0.663086050 0.275559900
0.997984110 0.497409760 0.462610510
0.165415660 0.663086050 0.394341990
0.998748990 0.496419390 0.334950950
0.164092030 0.663978700 0.510097080
0.998748990 0.496419390 0.216168860
0.165069170 0.663094250 0.625785330
0.997010100 0.828596680 0.593413470
0.165415660 0.996419390 0.275559900
0.997147750 0.830490980 0.463174150
0.165415660 0.996419390 0.394341990
0.998748990 0.829752720 0.334950950
0.163317430 0.997760920 0.509990500
0.998748990 0.829752720 0.216168860
0.164771340 0.995709890 0.626075970
0.331278030 0.162774420 0.592867970
0.498748990 0.329752720 0.275559900
0.331196730 0.164022540 0.462773550
0.498748990 0.329752720 0.394341990
0.332082320 0.163086050 0.334950950
0.497781630 0.330852580 0.510050470
0.332082320 0.163086050 0.216168860
0.498530260 0.329141190 0.625923610
0.335424200 0.499664990 0.593700450
0.498748990 0.663086050 0.275559900
0.332262170 0.498587920 0.463447840
0.498748990 0.663086050 0.394341990
0.332082320 0.496419390 0.334950950
0.497126190 0.663396430 0.514008620
0.332082320 0.496419390 0.216168860
0.500320470 0.664644910 0.635613480
0.328374780 0.832663600 0.589766550
0.498748990 0.996419390 0.275559900
0.331365420 0.830193750 0.462132580
0.498748990 0.996419390 0.394341990
0.332082320 0.829752720 0.334950950
0.497577810 0.997384220 0.510081240
0.332082320 0.829752720 0.216168860
0.497803440 0.996585240 0.626062180
0.664936390 0.162734190 0.592464380
0.832082320 0.329752720 0.275559900
0.664376660 0.163667260 0.462780330
0.832082320 0.329752720 0.394341990
0.665415660 0.163086050 0.334950950
0.831854600 0.329680910 0.509751010
0.665415660 0.163086050 0.216168860
0.832510920 0.328323870 0.625672430
0.668874180 0.492655180 0.589930880
0.832082320 0.663086050 0.275559900
0.664598750 0.498328220 0.462334880
0.832082320 0.663086050 0.394341990
0.665415660 0.496419390 0.334950950
0.831647240 0.664652970 0.511403160
0.665415660 0.496419390 0.216168860
0.830735340 0.660257310 0.629096620
0.661165630 0.829385460 0.592254160
0.832082320 0.996419390 0.275559900
0.663211960 0.828781300 0.463042030
0.832082320 0.996419390 0.394341990
0.665415660 0.829752720 0.334950950
0.830223940 0.996497330 0.510016240
0.665415660 0.829752720 0.216168860
0.831179980 0.996423300 0.625709290
0.098565080 0.262440880 0.577220850
0.259448990 0.235719390 0.275559900
0.071382320 0.090452720 0.275559900
0.231847690 0.063436360 0.576831570
0.099559490 0.263807220 0.456873460
0.259448990 0.235719390 0.394341990
0.071382320 0.090452720 0.394341990
0.230608390 0.062842280 0.456704200
0.092782320 0.257119390 0.334950950
0.266039230 0.229104530 0.517456510
0.064030170 0.097605440 0.517652640
0.238048990 0.069052720 0.334950950
0.092782320 0.257119390 0.216168860
0.260434810 0.233768290 0.641728110
0.069609800 0.091872560 0.642192290
0.238048990 0.069052720 0.216168860
0.098915850 0.595404250 0.576582980
0.259448990 0.569052720 0.275559900
0.071382320 0.423786050 0.275559900
0.232844670 0.397168580 0.576897040
0.099230610 0.596915620 0.456460990
0.259448990 0.569052720 0.394341990
0.071382320 0.423786050 0.394341990
0.231585120 0.396160250 0.456729240
0.092782320 0.590452720 0.334950950
0.266345240 0.563089010 0.517663140
0.064531160 0.430739900 0.517204670
0.238048990 0.402386050 0.334950950
0.092782320 0.590452720 0.216168860
0.259087510 0.568598670 0.642199750
0.070712320 0.423838080 0.641578650
0.238048990 0.402386050 0.216168860
0.097292380 0.928961660 0.576912960
0.259448990 0.902386050 0.275559900
0.071382320 0.757119390 0.275559900
0.228630150 0.731282030 0.575881730
0.098492980 0.930808570 0.456637220
0.259448990 0.902386050 0.394341990
0.071382320 0.757119390 0.394341990
0.230937570 0.729321230 0.456628200
0.092782320 0.923786050 0.334950950
0.265126790 0.896266380 0.516111670
0.063119480 0.763502500 0.517350130
0.238048990 0.735719390 0.334950950
0.092782320 0.923786050 0.216168860
0.258069480 0.903195820 0.642211530
0.069538770 0.757965480 0.642277380
0.238048990 0.735719390 0.216168860
0.430748740 0.262062730 0.577095360
0.592782320 0.235719390 0.275559900
0.404715660 0.090452720 0.275559900
0.565340860 0.063911350 0.576912560
0.432198460 0.263849720 0.456581850
0.592782320 0.235719390 0.394341990
0.404715660 0.090452720 0.394341990
0.564598550 0.062387800 0.456550220
0.426115660 0.257119390 0.334950950
0.599015070 0.228536950 0.517106540
0.397573490 0.097766070 0.517079100
0.571382320 0.069052720 0.334950950
0.426115660 0.257119390 0.216168860
0.593509890 0.233398200 0.641521750
0.402527060 0.092261900 0.641761280
0.571382320 0.069052720 0.216168860
0.431303570 0.595559220 0.581147650
0.592782320 0.569052720 0.275559900
0.404715660 0.423786050 0.275559900
0.566259490 0.393220940 0.576106670
0.433131130 0.597797620 0.458211290
0.592782320 0.569052720 0.394341990
0.404715660 0.423786050 0.394341990
0.564446400 0.395961610 0.456700770
0.426115660 0.590452720 0.334950950
0.599813240 0.561792490 0.517539580
0.398143530 0.431227110 0.517893860
0.571382320 0.402386050 0.334950950
0.426115660 0.590452720 0.216168860
0.598052890 0.561786750 0.634962380
0.403699800 0.423456370 0.642196590
0.571382320 0.402386050 0.216168860
0.430474970 0.931903090 0.576137660
0.592782320 0.902386050 0.275559900
0.404715660 0.757119390 0.275559900
0.564966000 0.731112630 0.580687240
0.432427270 0.930562390 0.456617580
0.592782320 0.902386050 0.394341990
0.404715660 0.757119390 0.394341990
0.563748150 0.728363540 0.458462710
0.426115660 0.923786050 0.334950950
0.598773300 0.895708130 0.517348570
0.396841510 0.764315020 0.517292160
0.571382320 0.735719390 0.334950950
0.426115660 0.923786050 0.216168860
0.592520150 0.904166040 0.642337890
0.396657560 0.761101360 0.634746640
0.571382320 0.735719390 0.216168860
0.764754290 0.261653790 0.576479560
0.926115660 0.235719390 0.275559900
0.738048990 0.090452720 0.275559900
0.899370430 0.063632630 0.577235130
0.766160070 0.263307300 0.456431110
0.926115660 0.235719390 0.394341990
0.738048990 0.090452720 0.394341990
0.898030000 0.062295240 0.456836300
0.759448990 0.257119390 0.334950950
0.932668930 0.228921380 0.517174080
0.730628450 0.097436840 0.517366870
0.904715660 0.069052720 0.334950950
0.759448990 0.257119390 0.216168860
0.927833300 0.233349560 0.642089420
0.736531120 0.092103680 0.641463110
0.904715660 0.069052720 0.216168860
0.767505610 0.594410070 0.577495540
0.926115660 0.569052720 0.275559900
0.738048990 0.423786050 0.275559900
0.899569550 0.395363230 0.576318610
0.766264510 0.597779040 0.457433780
0.926115660 0.569052720 0.394341990
0.738048990 0.423786050 0.394341990
0.898284330 0.395516940 0.456527010
0.759448990 0.590452720 0.334950950
0.933240120 0.562397030 0.517091310
0.731497350 0.429997170 0.516244800
0.904715660 0.402386050 0.334950950
0.759448990 0.590452720 0.216168860
0.930447080 0.565636610 0.639230660
0.739499530 0.421296590 0.642285250
0.904715660 0.402386050 0.216168860
0.764259640 0.930933770 0.576496720
0.926115660 0.902386050 0.275559900
0.738048990 0.757119390 0.275559900
0.899246670 0.729985970 0.579371380
0.765551320 0.930255880 0.456685510
0.926115660 0.902386050 0.394341990
0.738048990 0.757119390 0.394341990
0.897634920 0.729304060 0.457058280
0.759448990 0.923786050 0.334950950
0.931954690 0.895268870 0.517810370
0.730707700 0.763869800 0.517708650
0.904715660 0.735719390 0.334950950
0.759448990 0.923786050 0.216168860
0.926563560 0.901542720 0.642223500
0.736272000 0.761326180 0.638796800
0.904715660 0.735719390 0.216168860
0.509185210 0.673259230 0.709615560
0.463938530 0.694863930 0.785303490
0.762658540 0.651322300 0.740963500
0.362152440 0.610340490 0.789420290
0.538281600 0.674512990 0.844330520
0.425149900 0.822849740 0.781081210
0.824274780 0.725707300 0.757947490
0.777540750 0.557203470 0.761847610
0.320964290 0.614111960 0.753011540
0.384694150 0.535305990 0.795276390
0.315970500 0.628062020 0.822284490
0.564151780 0.600572870 0.846204290
0.598117060 0.724225230 0.844181920
0.498568400 0.685735260 0.880080260
0.384235490 0.839645010 0.814802090
0.483446150 0.872307690 0.779057910
0.383468440 0.836156810 0.746577620
0.824428920 0.733370710 0.797118710
0.888440620 0.705786810 0.745950830
0.809249650 0.795311350 0.742728770
0.728517820 0.504814770 0.748953910
0.841068040 0.531529320 0.750103710
0.776446610 0.562752080 0.801322110
0.695907480 0.662596090 0.721328420
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
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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)
0.99945941 0.16262323 0.59330716
0.16541566 0.32975272 0.27555990
0.99783466 0.16391303 0.46277933
0.16541566 0.32975272 0.39434199
0.99874899 0.16308605 0.33495095
0.16575899 0.33094985 0.51008528
0.99874899 0.16308605 0.21616886
0.16650845 0.33035386 0.62583495
0.00037360 0.49430584 0.59136521
0.16541566 0.66308605 0.27555990
0.99798411 0.49740976 0.46261051
0.16541566 0.66308605 0.39434199
0.99874899 0.49641939 0.33495095
0.16409203 0.66397870 0.51009708
0.99874899 0.49641939 0.21616886
0.16506917 0.66309425 0.62578533
0.99701010 0.82859668 0.59341347
0.16541566 0.99641939 0.27555990
0.99714775 0.83049098 0.46317415
0.16541566 0.99641939 0.39434199
0.99874899 0.82975272 0.33495095
0.16331743 0.99776092 0.50999050
0.99874899 0.82975272 0.21616886
0.16477134 0.99570989 0.62607597
0.33127803 0.16277442 0.59286797
0.49874899 0.32975272 0.27555990
0.33119673 0.16402254 0.46277355
0.49874899 0.32975272 0.39434199
0.33208232 0.16308605 0.33495095
0.49778163 0.33085258 0.51005047
0.33208232 0.16308605 0.21616886
0.49853026 0.32914119 0.62592361
0.33542420 0.49966499 0.59370045
0.49874899 0.66308605 0.27555990
0.33226217 0.49858792 0.46344784
0.49874899 0.66308605 0.39434199
0.33208232 0.49641939 0.33495095
0.49712619 0.66339643 0.51400862
0.33208232 0.49641939 0.21616886
0.50032047 0.66464491 0.63561348
0.32837478 0.83266360 0.58976655
0.49874899 0.99641939 0.27555990
0.33136542 0.83019375 0.46213258
0.49874899 0.99641939 0.39434199
0.33208232 0.82975272 0.33495095
0.49757781 0.99738422 0.51008124
0.33208232 0.82975272 0.21616886
0.49780344 0.99658524 0.62606218
0.66493639 0.16273419 0.59246438
0.83208232 0.32975272 0.27555990
0.66437666 0.16366726 0.46278033
0.83208232 0.32975272 0.39434199
0.66541566 0.16308605 0.33495095
0.83185460 0.32968091 0.50975101
0.66541566 0.16308605 0.21616886
0.83251092 0.32832387 0.62567243
0.66887418 0.49265518 0.58993088
0.83208232 0.66308605 0.27555990
0.66459875 0.49832822 0.46233488
0.83208232 0.66308605 0.39434199
0.66541566 0.49641939 0.33495095
0.83164724 0.66465297 0.51140316
0.66541566 0.49641939 0.21616886
0.83073534 0.66025731 0.62909662
0.66116563 0.82938546 0.59225416
0.83208232 0.99641939 0.27555990
0.66321196 0.82878130 0.46304203
0.83208232 0.99641939 0.39434199
0.66541566 0.82975272 0.33495095
0.83022394 0.99649733 0.51001624
0.66541566 0.82975272 0.21616886
0.83117998 0.99642330 0.62570929
0.09856508 0.26244088 0.57722085
0.25944899 0.23571939 0.27555990
0.07138232 0.09045272 0.27555990
0.23184769 0.06343636 0.57683157
0.09955949 0.26380722 0.45687346
0.25944899 0.23571939 0.39434199
0.07138232 0.09045272 0.39434199
0.23060839 0.06284228 0.45670420
0.09278232 0.25711939 0.33495095
0.26603923 0.22910453 0.51745651
0.06403017 0.09760544 0.51765264
0.23804899 0.06905272 0.33495095
0.09278232 0.25711939 0.21616886
0.26043481 0.23376829 0.64172811
0.06960980 0.09187256 0.64219229
0.23804899 0.06905272 0.21616886
0.09891585 0.59540425 0.57658298
0.25944899 0.56905272 0.27555990
0.07138232 0.42378605 0.27555990
0.23284467 0.39716858 0.57689704
0.09923061 0.59691562 0.45646099
0.25944899 0.56905272 0.39434199
0.07138232 0.42378605 0.39434199
0.23158512 0.39616025 0.45672924
0.09278232 0.59045272 0.33495095
0.26634524 0.56308901 0.51766314
0.06453116 0.43073990 0.51720467
0.23804899 0.40238605 0.33495095
0.09278232 0.59045272 0.21616886
0.25908751 0.56859867 0.64219975
0.07071232 0.42383808 0.64157865
0.23804899 0.40238605 0.21616886
0.09729238 0.92896166 0.57691296
0.25944899 0.90238605 0.27555990
0.07138232 0.75711939 0.27555990
0.22863015 0.73128203 0.57588173
0.09849298 0.93080857 0.45663722
0.25944899 0.90238605 0.39434199
0.07138232 0.75711939 0.39434199
0.23093757 0.72932123 0.45662820
0.09278232 0.92378605 0.33495095
0.26512679 0.89626638 0.51611167
0.06311948 0.76350250 0.51735013
0.23804899 0.73571939 0.33495095
0.09278232 0.92378605 0.21616886
0.25806948 0.90319582 0.64221153
0.06953877 0.75796548 0.64227738
0.23804899 0.73571939 0.21616886
0.43074874 0.26206273 0.57709536
0.59278232 0.23571939 0.27555990
0.40471566 0.09045272 0.27555990
0.56534086 0.06391135 0.57691256
0.43219846 0.26384972 0.45658185
0.59278232 0.23571939 0.39434199
0.40471566 0.09045272 0.39434199
0.56459855 0.06238780 0.45655022
0.42611566 0.25711939 0.33495095
0.59901507 0.22853695 0.51710654
0.39757349 0.09776607 0.51707910
0.57138232 0.06905272 0.33495095
0.42611566 0.25711939 0.21616886
0.59350989 0.23339820 0.64152175
0.40252706 0.09226190 0.64176128
0.57138232 0.06905272 0.21616886
0.43130357 0.59555922 0.58114765
0.59278232 0.56905272 0.27555990
0.40471566 0.42378605 0.27555990
0.56625949 0.39322094 0.57610667
0.43313113 0.59779762 0.45821129
0.59278232 0.56905272 0.39434199
0.40471566 0.42378605 0.39434199
0.56444640 0.39596161 0.45670077
0.42611566 0.59045272 0.33495095
0.59981324 0.56179249 0.51753958
0.39814353 0.43122711 0.51789386
0.57138232 0.40238605 0.33495095
0.42611566 0.59045272 0.21616886
0.59805289 0.56178675 0.63496238
0.40369980 0.42345637 0.64219659
0.57138232 0.40238605 0.21616886
0.43047497 0.93190309 0.57613766
0.59278232 0.90238605 0.27555990
0.40471566 0.75711939 0.27555990
0.56496600 0.73111263 0.58068724
0.43242727 0.93056239 0.45661758
0.59278232 0.90238605 0.39434199
0.40471566 0.75711939 0.39434199
0.56374815 0.72836354 0.45846271
0.42611566 0.92378605 0.33495095
0.59877330 0.89570813 0.51734857
0.39684151 0.76431502 0.51729216
0.57138232 0.73571939 0.33495095
0.42611566 0.92378605 0.21616886
0.59252015 0.90416604 0.64233789
0.39665756 0.76110136 0.63474664
0.57138232 0.73571939 0.21616886
0.76475429 0.26165379 0.57647956
0.92611566 0.23571939 0.27555990
0.73804899 0.09045272 0.27555990
0.89937043 0.06363263 0.57723513
0.76616007 0.26330730 0.45643111
0.92611566 0.23571939 0.39434199
0.73804899 0.09045272 0.39434199
0.89803000 0.06229524 0.45683630
0.75944899 0.25711939 0.33495095
0.93266893 0.22892138 0.51717408
0.73062845 0.09743684 0.51736687
0.90471566 0.06905272 0.33495095
0.75944899 0.25711939 0.21616886
0.92783330 0.23334956 0.64208942
0.73653112 0.09210368 0.64146311
0.90471566 0.06905272 0.21616886
0.76750561 0.59441007 0.57749554
0.92611566 0.56905272 0.27555990
0.73804899 0.42378605 0.27555990
0.89956955 0.39536323 0.57631861
0.76626451 0.59777904 0.45743378
0.92611566 0.56905272 0.39434199
0.73804899 0.42378605 0.39434199
0.89828433 0.39551694 0.45652701
0.75944899 0.59045272 0.33495095
0.93324012 0.56239703 0.51709131
0.73149735 0.42999717 0.51624480
0.90471566 0.40238605 0.33495095
0.75944899 0.59045272 0.21616886
0.93044708 0.56563661 0.63923066
0.73949953 0.42129659 0.64228525
0.90471566 0.40238605 0.21616886
0.76425964 0.93093377 0.57649672
0.92611566 0.90238605 0.27555990
0.73804899 0.75711939 0.27555990
0.89924667 0.72998597 0.57937138
0.76555132 0.93025588 0.45668551
0.92611566 0.90238605 0.39434199
0.73804899 0.75711939 0.39434199
0.89763492 0.72930406 0.45705828
0.75944899 0.92378605 0.33495095
0.93195469 0.89526887 0.51781037
0.73070770 0.76386980 0.51770865
0.90471566 0.73571939 0.33495095
0.75944899 0.92378605 0.21616886
0.92656356 0.90154272 0.64222350
0.73627200 0.76132618 0.63879680
0.90471566 0.73571939 0.21616886
0.50918521 0.67325923 0.70961556
0.46393853 0.69486393 0.78530349
0.76265854 0.65132230 0.74096350
0.36215244 0.61034049 0.78942029
0.53828160 0.67451299 0.84433052
0.42514990 0.82284974 0.78108121
0.82427478 0.72570730 0.75794749
0.77754075 0.55720347 0.76184761
0.32096429 0.61411196 0.75301154
0.38469415 0.53530599 0.79527639
0.31597050 0.62806202 0.82228449
0.56415178 0.60057287 0.84620429
0.59811706 0.72422523 0.84418192
0.49856840 0.68573526 0.88008026
0.38423549 0.83964501 0.81480209
0.48344615 0.87230769 0.77905791
0.38346844 0.83615681 0.74657762
0.82442892 0.73337071 0.79711871
0.88844062 0.70578681 0.74595083
0.80924965 0.79531135 0.74272877
0.72851782 0.50481477 0.74895391
0.84106804 0.53152932 0.75010371
0.77644661 0.56275208 0.80132211
0.69590748 0.66259609 0.72132842
position of ions in cartesian coordinates (Angst):
13.82786075 2.24994768 14.69500801
2.28858190 4.56224100 6.82505658
13.80538178 2.26779250 11.46209993
2.28858190 4.56224100 9.76704663
13.81803185 2.25635095 8.29605173
2.29333198 4.57880370 12.63377181
13.81803185 2.25635095 5.35406168
2.30370102 4.57055797 15.50065501
0.00516888 6.83888936 14.64690987
2.28858190 9.17402095 6.82505658
13.80744948 6.88183315 11.45791861
2.28858190 9.17402095 9.76704663
13.81803185 6.86813104 8.29605173
2.27026903 9.18637107 12.63406407
13.81803185 6.86813104 5.35406168
2.28378809 9.17413440 15.49942602
13.79397372 11.46391679 14.69764109
2.28858190 13.78580104 6.82505658
13.79587815 11.49012508 11.47187882
2.28858190 13.78580104 9.76704663
13.81803185 11.47991100 8.29605173
2.25955217 13.80436157 12.63142430
13.81803185 11.47991100 5.35406168
2.27966751 13.77598487 15.50662458
4.58334418 2.25203944 14.68413017
6.90036185 4.56224100 6.82505658
4.58221937 2.26930761 11.46195678
6.90036185 4.56224100 9.76704663
4.59447181 2.25635095 8.29605173
6.88697810 4.57745793 12.63290964
4.59447181 2.25635095 5.35406168
6.89733565 4.55378027 15.50285094
4.64070785 6.91303502 14.70474900
6.90036185 9.17402095 6.82505658
4.59696009 6.89813339 11.47865756
6.90036185 9.17402095 9.76704663
4.59447181 6.86813104 8.29605173
6.87790986 9.17831516 12.73094494
4.59447181 6.86813104 5.35406168
6.92210381 9.19558831 15.74284925
4.54317673 11.52018401 14.60731432
6.90036185 13.78580104 6.82505658
4.58455325 11.48601280 11.44608126
6.90036185 13.78580104 9.76704663
4.59447181 11.47991100 8.29605173
6.88415818 13.79914979 12.63367175
4.59447181 11.47991100 5.35406168
6.88727985 13.78809563 15.50628303
9.19962103 2.25148285 14.67413407
11.51214181 4.56224100 6.82505658
9.19187698 2.26439219 11.46212470
11.51214181 4.56224100 9.76704663
9.20625190 2.25635095 8.29605173
11.50899122 4.56124748 12.62549263
9.20625190 2.25635095 5.35406168
11.51807163 4.54247237 15.49662972
9.25410170 6.81605192 14.61138444
11.51214181 9.17402095 6.82505658
9.19494967 6.89454036 11.45109181
11.51214181 9.17402095 9.76704663
9.20625190 6.86813104 8.29605173
11.50612233 9.19569982 12.66641301
9.20625190 6.86813104 5.35406168
11.49350588 9.13488437 15.58143992
9.14745129 11.47482983 14.66892734
11.51214181 13.78580104 6.82505658
9.17576296 11.46647107 11.46860648
11.51214181 13.78580104 9.76704663
9.20625190 11.47991100 8.29605173
11.48643049 13.78687937 12.63206183
9.20625190 11.47991100 5.35406168
11.49965762 13.78585514 15.49754267
1.36368139 3.63095880 14.29658292
3.58956499 3.26125791 6.82505658
0.98759867 1.25144414 6.82505658
3.20769162 0.87766361 14.28694125
1.37743939 3.64986258 11.31582358
3.58956499 3.26125791 9.76704663
0.98759867 1.25144414 9.76704663
3.19054548 0.86944431 11.31163136
1.28367494 3.55733418 8.29605173
3.68074320 3.16973907 12.81634214
0.88587917 1.35040445 12.82119988
3.29348871 0.95536786 8.29605173
1.28367494 3.55733418 5.35406168
3.60320414 3.23426377 15.89429616
0.96307525 1.27108810 15.90579295
3.29348871 0.95536786 5.35406168
1.36853442 8.23762024 14.28078419
3.58956499 7.87303786 6.82505658
0.98759867 5.86322409 6.82505658
3.22148518 5.49496234 14.28856281
1.37288923 8.25853055 11.30560754
3.58956499 7.87303786 9.76704663
0.98759867 5.86322409 9.76704663
3.20405887 5.48101175 11.31225155
1.28367494 8.16911414 8.29605173
3.68497695 7.79052790 12.82145994
0.89281054 5.95943297 12.81010458
3.29348871 5.56714781 8.29605173
1.28367494 8.16911414 5.35406168
3.58456379 7.86675592 15.90597772
0.97832899 5.86394394 15.89059434
3.29348871 5.56714781 5.35406168
1.34607316 12.85250041 14.28895712
3.58956499 12.48481781 6.82505658
0.98759867 10.47500418 6.82505658
3.16317586 10.11753552 14.26341565
1.36268387 12.87805304 11.30997240
3.58956499 12.48481781 9.76704663
0.98759867 10.47500418 9.76704663
3.19509980 10.09040719 11.30974899
1.28367494 12.78089409 8.29605173
3.66811928 12.40015010 12.78303320
0.87327947 10.56331668 12.81370733
3.29348871 10.17892791 8.29605173
1.28367494 12.78089409 5.35406168
3.57047900 12.49602126 15.90626949
0.96209253 10.48671012 15.90790046
3.29348871 10.17892791 5.35406168
5.95955527 3.62572697 14.29347479
8.20134494 3.26125791 6.82505658
5.59937876 1.25144414 6.82505658
7.82168301 0.88423526 14.28894721
5.97961264 3.65045059 11.30860100
8.20134494 3.26125791 9.76704663
5.59937876 1.25144414 9.76704663
7.81141290 0.86315642 11.30781759
5.89545504 3.55733418 8.29605173
8.28757716 3.16188641 12.80767410
5.50056441 1.35262682 12.80699447
7.90526867 0.95536786 8.29605173
5.89545504 3.55733418 5.35406168
8.21141112 3.22914345 15.88918504
5.56909873 1.27647476 15.89511771
7.90526867 0.95536786 5.35406168
5.96723153 8.23976430 14.39384175
8.20134494 7.87303786 6.82505658
5.59937876 5.86322409 6.82505658
7.83439257 5.44034540 14.26898696
5.99251645 8.27073332 11.34895890
8.20134494 7.87303786 9.76704663
5.59937876 5.86322409 9.76704663
7.80930786 5.47826350 11.31154640
5.89545504 8.16911414 8.29605173
8.29862011 7.77259011 12.81839962
5.50845111 5.96617368 12.82717441
7.90526867 5.56714781 8.29605173
5.89545504 8.16911414 5.35406168
8.27426507 7.77251069 15.72672283
5.58532399 5.85866285 15.90589945
7.90526867 5.56714781 5.35406168
5.95576757 12.89319610 14.26975452
8.20134494 12.48481781 6.82505658
5.59937876 10.47500418 6.82505658
7.81649670 10.11519181 14.38243833
5.98277831 12.87464706 11.30948596
8.20134494 12.48481781 9.76704663
5.59937876 10.47500418 9.76704663
7.79964733 10.07715722 11.35518606
5.89545504 12.78089409 8.29605173
8.28423219 12.39242652 12.81366869
5.49043722 10.57455817 12.81227153
7.90526867 10.17892791 8.29605173
5.89545504 12.78089409 5.35406168
8.19771773 12.50944458 15.90939917
5.48789221 10.53009609 15.72137939
7.90526867 10.17892791 5.35406168
10.58063562 3.62006915 14.27822268
12.81312504 3.26125791 6.82505658
10.21115871 1.25144414 6.82505658
12.44309568 0.88037907 14.29693661
10.60008506 3.64294602 11.30486748
12.81312504 3.26125791 9.76704663
10.21115871 1.25144414 9.76704663
12.42455038 0.86187583 11.31490320
10.50723499 3.55733418 8.29605173
12.90379175 3.16720513 12.80934693
10.10849302 1.34807181 12.81412194
12.51704876 0.95536786 8.29605173
10.50723499 3.55733418 5.35406168
12.83688917 3.22847050 15.90324507
10.19015847 1.27428573 15.88773265
12.51704876 0.95536786 5.35406168
10.61870107 8.22386542 14.30338643
12.81312504 7.87303786 6.82505658
10.21115871 5.86322409 6.82505658
12.44585058 5.46998471 14.27423628
10.60153003 8.27047626 11.32970157
12.81312504 7.87303786 9.76704663
10.21115871 5.86322409 9.76704663
12.42806912 5.47211134 11.30724272
10.50723499 8.16911414 8.29605173
12.91169436 7.78095413 12.80729688
10.12051455 5.94915705 12.78633056
12.51704876 5.56714781 8.29605173
10.50723499 8.16911414 5.35406168
12.87305170 7.82577482 15.83243942
10.23122743 5.82878156 15.90809538
12.51704876 5.56714781 5.35406168
10.57379197 12.87978523 14.27864770
12.81312504 12.48481781 6.82505658
10.21115871 10.47500418 6.82505658
12.44138342 10.09960409 14.34984716
10.59166280 12.87040639 11.31116844
12.81312504 12.48481781 9.76704663
10.21115871 10.47500418 9.76704663
12.41908431 10.09016963 11.32040120
10.50723499 12.78089409 8.29605173
12.89391000 12.38634921 12.82510653
10.10958947 10.56839840 12.82258713
12.51704876 10.17892791 8.29605173
10.50723499 12.78089409 5.35406168
12.81932188 12.47315006 15.90656596
10.18657345 10.53320655 15.82169359
12.51704876 10.17892791 5.35406168
7.04475050 9.31477036 17.57572981
6.41874730 9.61367873 19.45036543
10.55164020 9.01126547 18.35215433
5.01050214 8.44426819 19.55233017
7.44730895 9.33211655 20.91234455
5.88209342 11.38440592 19.34578817
11.40412183 10.04040724 18.77281311
10.75754064 7.70909946 18.86941113
4.44065008 8.49644776 18.65055970
5.32237436 7.40614038 19.69737382
4.37155930 8.68945159 20.36630936
7.80523169 8.30912985 20.95875401
8.27515288 10.01990229 20.90866403
6.89786333 9.48738047 21.79779268
5.31602864 11.61677419 20.18098557
6.68864186 12.06867348 19.29567515
5.30541625 11.56851376 18.49120463
11.40625441 10.14643312 19.74300432
12.29187805 9.76480048 18.47568032
11.19624405 11.00340293 18.39587647
10.07929174 6.98428398 18.55006048
11.63646230 7.35388886 18.57853869
10.74240284 7.78586636 19.84711397
9.62811659 9.16724219 17.86583345
--------------------------------------------------------------------------------------------------------
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 809781. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 40172. 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 2374
Maximum index for augmentation-charges 1755 (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) ---------------------------------------