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 00:41:16
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 0.001 0.164 0.591- 182 1.84 87 1.84 73 1.99 172 1.99 178 2.27 83 2.28 3 3.23 24 3.35
56 3.35 8 3.37 72 3.37
2 0.168 0.331 0.274- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.002 0.164 0.461- 83 1.86 178 1.87 176 1.98 77 1.98 79 2.20 174 2.22 5 3.16 1 3.23
22 3.45 54 3.45
4 0.168 0.331 0.392- 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 0.001 0.164 0.333- 180 1.84 81 1.84 79 2.05 174 2.05 75 2.05 170 2.05 7 2.94 3 3.16
6 0.170 0.331 0.508- 96 1.84 77 1.85 82 1.97 99 1.99 92 2.11 73 2.13 4 2.87 8 2.87
27 3.46 35 3.47 11 3.47
7 0.001 0.164 0.214- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.169 0.331 0.624- 92 1.78 73 1.79 103 1.90 86 1.91 6 2.87 9 3.35 25 3.36 1 3.37
33 3.40
9 0.003 0.496 0.590- 198 1.83 103 1.85 89 1.99 188 1.99 99 2.24 194 2.26 11 3.20 8 3.35
16 3.37 56 3.37 64 3.39
10 0.168 0.664 0.274- 90 1.84 107 1.84 101 2.05 120 2.05 116 2.05 97 2.05 12 2.94
11 0.002 0.497 0.461- 99 1.86 194 1.87 93 1.97 192 1.98 95 2.20 190 2.22 13 3.16 9 3.20
14 3.46 54 3.47 6 3.47 62 3.48
12 0.168 0.664 0.392- 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 0.001 0.498 0.333- 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 0.169 0.664 0.508- 112 1.85 93 1.85 98 1.97 115 1.99 108 2.08 89 2.11 12 2.87 16 2.87
35 3.46 11 3.46 19 3.47 43 3.47
15 0.001 0.498 0.214- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.168 0.664 0.624- 108 1.79 89 1.79 102 1.89 119 1.90 14 2.87 17 3.36 33 3.36 9 3.37
41 3.38
17 0.000 0.830 0.591- 214 1.85 119 1.85 204 1.96 105 2.00 210 2.26 115 2.28 19 3.22 72 3.36
16 3.36 24 3.37 64 3.38
18 0.168 0.998 0.274- 75 1.84 106 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.001 0.830 0.461- 115 1.86 210 1.87 208 1.97 109 1.98 111 2.21 206 2.22 21 3.17 17 3.22
62 3.46 70 3.46 22 3.46 14 3.47
20 0.168 0.998 0.392- 79 1.84 110 1.84 80 2.01 109 2.01 84 2.05 113 2.05 22 2.86 18 2.94
21 0.001 0.831 0.333- 113 1.84 212 1.84 206 2.05 111 2.05 107 2.05 202 2.05 23 2.94 19 3.17
22 0.167 0.998 0.508- 109 1.85 80 1.85 83 1.97 114 1.98 76 2.11 105 2.12 20 2.86 24 2.88
3 3.45 19 3.46 27 3.47
23 0.001 0.831 0.214- 117 1.84 216 1.84 202 2.05 107 2.05 21 2.94
24 0.167 0.998 0.624- 105 1.79 76 1.79 118 1.87 87 1.91 22 2.88 41 3.32 1 3.35 25 3.36
17 3.37
25 0.334 0.164 0.591- 86 1.84 135 1.85 121 1.98 76 1.98 82 2.26 131 2.27 27 3.22 8 3.36
48 3.36 24 3.36 32 3.37
26 0.501 0.331 0.274- 122 1.84 139 1.84 133 2.05 152 2.05 148 2.05 129 2.05 28 2.94
27 0.335 0.164 0.461- 131 1.85 82 1.88 125 1.97 80 1.98 127 2.20 78 2.22 29 3.16 25 3.22
6 3.46 30 3.46 46 3.47 22 3.47
28 0.501 0.331 0.392- 126 1.84 143 1.84 144 2.01 125 2.01 129 2.05 148 2.05 30 2.87 26 2.94
29 0.335 0.164 0.333- 84 1.84 129 1.84 127 2.05 78 2.05 74 2.05 123 2.05 31 2.94 27 3.16
30 0.502 0.331 0.508- 144 1.85 125 1.85 130 1.98 147 1.99 140 2.08 121 2.12 28 2.87 32 2.87
35 3.46 27 3.46 51 3.47 59 3.48
31 0.335 0.164 0.214- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.501 0.330 0.624- 140 1.78 121 1.79 151 1.89 134 1.91 30 2.87 33 3.36 49 3.36 25 3.37
57 3.39
33 0.338 0.500 0.592- 151 1.86 102 1.86 137 1.91 92 2.04 98 2.28 147 2.28 35 3.23 32 3.36
16 3.36 40 3.37 8 3.40
34 0.501 0.664 0.274- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.337 0.498 0.461- 147 1.86 98 1.87 141 1.96 96 2.00 143 2.22 94 2.23 37 3.18 33 3.23
30 3.46 14 3.46 38 3.47 6 3.47
36 0.501 0.664 0.392- 142 1.84 159 1.84 160 2.04 141 2.04 145 2.05 164 2.05 34 2.94 38 2.96
37 0.335 0.498 0.333- 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 0.502 0.664 0.512- 141 1.88 160 1.88 146 1.98 163 1.99 156 2.12 137 2.12 36 2.96 40 3.01
35 3.47 67 3.47
39 0.335 0.498 0.214- 104 1.84 149 1.84 90 2.05 139 2.05 37 2.94
40 0.500 0.666 0.633- 217 1.84 156 1.88 137 1.89 167 1.93 150 1.99 38 3.01 65 3.37 33 3.37
41 0.331 0.835 0.588- 167 1.78 118 1.88 108 2.00 153 2.00 114 2.19 163 2.25 43 3.16 24 3.32
16 3.38 48 3.38
42 0.501 0.998 0.274- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.336 0.830 0.460- 163 1.86 114 1.88 112 1.97 157 1.98 159 2.19 110 2.21 45 3.15 41 3.16
46 3.47 14 3.47
44 0.501 0.998 0.392- 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 0.335 0.831 0.333- 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 0.502 0.997 0.508- 157 1.85 128 1.85 162 1.97 131 1.99 153 2.09 124 2.12 44 2.87 48 2.87
51 3.46 67 3.47 27 3.47 43 3.47
47 0.335 0.831 0.214- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.501 0.998 0.624- 153 1.79 124 1.79 166 1.88 135 1.90 46 2.87 65 3.35 25 3.36 49 3.37
41 3.38
49 0.668 0.164 0.591- 183 1.85 134 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 0.835 0.331 0.274- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.669 0.163 0.461- 179 1.86 130 1.87 128 1.97 173 1.98 175 2.20 126 2.22 53 3.17 49 3.21
70 3.46 46 3.46 54 3.46 30 3.47
52 0.835 0.331 0.392- 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 0.668 0.164 0.333- 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 0.836 0.330 0.508- 192 1.85 173 1.85 178 1.97 195 1.98 188 2.11 169 2.12 52 2.86 56 2.87
3 3.45 51 3.46 11 3.47
55 0.668 0.164 0.214- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94
56 0.835 0.330 0.624- 169 1.79 188 1.79 199 1.86 182 1.91 54 2.87 57 3.33 1 3.35 49 3.36
9 3.37
57 0.671 0.495 0.588- 150 1.76 199 1.91 185 1.99 140 2.01 195 2.22 146 2.23 59 3.17 56 3.33
64 3.37 32 3.39
58 0.835 0.664 0.274- 186 1.84 203 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.669 0.498 0.460- 195 1.86 146 1.88 189 1.97 144 1.98 191 2.20 142 2.20 61 3.15 57 3.17
30 3.48 62 3.48
60 0.835 0.664 0.392- 190 1.84 207 1.84 208 2.02 189 2.02 193 2.05 212 2.05 62 2.89 58 2.94
61 0.668 0.498 0.333- 193 1.84 148 1.84 191 2.05 142 2.05 138 2.05 187 2.05 63 2.94 59 3.15
62 0.836 0.664 0.509- 208 1.85 189 1.86 194 1.98 211 1.99 185 2.09 204 2.12 60 2.89 64 2.90
19 3.46 67 3.46 11 3.48 59 3.48
63 0.668 0.498 0.214- 197 1.84 152 1.84 187 2.05 138 2.05 61 2.94
64 0.834 0.662 0.626- 185 1.79 204 1.81 215 1.91 198 1.91 62 2.90 57 3.37 17 3.38 9 3.39
65 3.41
65 0.664 0.829 0.591- 215 1.83 166 1.87 156 1.92 201 2.04 162 2.25 211 2.28 67 3.21 48 3.35
40 3.37 72 3.40 64 3.41
66 0.835 0.998 0.274- 171 1.84 202 1.84 184 2.05 213 2.05 209 2.05 180 2.05 68 2.94
67 0.668 0.829 0.461- 211 1.86 162 1.88 160 1.96 205 2.00 207 2.21 158 2.23 69 3.18 65 3.21
62 3.46 46 3.47 70 3.47 38 3.47
68 0.835 0.998 0.392- 175 1.84 206 1.84 176 2.02 205 2.02 180 2.05 209 2.05 70 2.87 66 2.94
69 0.668 0.831 0.333- 209 1.84 164 1.84 207 2.05 158 2.05 203 2.05 154 2.05 71 2.94 67 3.18
70 0.834 0.996 0.508- 205 1.84 176 1.85 210 1.97 179 1.99 201 2.10 172 2.13 72 2.87 68 2.87
19 3.46 51 3.46 67 3.47
71 0.668 0.831 0.214- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.834 0.997 0.624- 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 0.101 0.264 0.575- 8 1.79 1 1.99 6 2.13
74 0.262 0.237 0.274- 2 1.84 31 2.05 29 2.05
75 0.074 0.092 0.274- 18 1.84 7 2.05 5 2.05
76 0.235 0.065 0.575- 24 1.79 25 1.98 22 2.11
77 0.102 0.265 0.455- 6 1.85 3 1.98 4 2.02
78 0.262 0.237 0.392- 4 1.84 29 2.05 27 2.22
79 0.074 0.092 0.392- 20 1.84 5 2.05 3 2.20
80 0.234 0.064 0.455- 22 1.85 27 1.98 20 2.01
81 0.095 0.258 0.333- 5 1.84 4 2.05 2 2.05
82 0.269 0.230 0.516- 27 1.88 6 1.97 25 2.26
83 0.067 0.098 0.515- 3 1.86 22 1.97 1 2.28
84 0.241 0.070 0.333- 29 1.84 20 2.05 18 2.05
85 0.095 0.258 0.214- 7 1.84 2 2.05
86 0.263 0.235 0.640- 25 1.84 8 1.91
87 0.072 0.093 0.640- 1 1.84 24 1.91
88 0.241 0.070 0.214- 31 1.84 18 2.05
89 0.101 0.597 0.575- 16 1.79 9 1.99 14 2.11
90 0.262 0.570 0.274- 10 1.84 39 2.05 37 2.05
91 0.074 0.425 0.274- 2 1.84 15 2.05 13 2.05
92 0.236 0.398 0.575- 8 1.78 33 2.04 6 2.11
93 0.102 0.598 0.455- 14 1.85 11 1.97 12 2.01
94 0.262 0.570 0.392- 12 1.84 37 2.05 35 2.23
95 0.074 0.425 0.392- 4 1.84 13 2.05 11 2.20
96 0.235 0.397 0.455- 6 1.84 35 2.00 4 2.02
97 0.095 0.592 0.333- 13 1.84 12 2.05 10 2.05
98 0.269 0.564 0.516- 35 1.87 14 1.97 33 2.28
99 0.068 0.432 0.515- 11 1.86 6 1.99 9 2.24
100 0.241 0.404 0.333- 37 1.84 4 2.05 2 2.05
101 0.095 0.592 0.214- 15 1.84 10 2.05
102 0.262 0.569 0.640- 33 1.86 16 1.89
103 0.073 0.425 0.640- 9 1.85 8 1.90
104 0.241 0.404 0.214- 39 1.84 2 2.05
105 0.100 0.930 0.575- 24 1.79 17 2.00 22 2.12
106 0.262 0.904 0.274- 18 1.84 47 2.05 45 2.05
107 0.074 0.758 0.274- 10 1.84 23 2.05 21 2.05
108 0.232 0.732 0.574- 16 1.79 41 2.00 14 2.08
109 0.102 0.932 0.455- 22 1.85 19 1.98 20 2.01
110 0.262 0.904 0.392- 20 1.84 45 2.05 43 2.21
111 0.074 0.758 0.392- 12 1.84 21 2.05 19 2.21
112 0.234 0.730 0.455- 14 1.85 43 1.97 12 2.01
113 0.095 0.925 0.333- 21 1.84 20 2.05 18 2.05
114 0.268 0.897 0.514- 43 1.88 22 1.98 41 2.19
115 0.067 0.765 0.515- 19 1.86 14 1.99 17 2.28
116 0.241 0.737 0.333- 45 1.84 12 2.05 10 2.05
117 0.095 0.925 0.214- 23 1.84 18 2.05
118 0.261 0.905 0.640- 24 1.87 41 1.88
119 0.072 0.759 0.640- 17 1.85 16 1.90
120 0.241 0.737 0.214- 47 1.84 10 2.05
121 0.434 0.263 0.575- 32 1.79 25 1.98 30 2.12
122 0.595 0.237 0.274- 26 1.84 55 2.05 53 2.05
123 0.407 0.092 0.274- 42 1.84 31 2.05 29 2.05
124 0.568 0.065 0.575- 48 1.79 49 1.98 46 2.12
125 0.435 0.265 0.455- 30 1.85 27 1.97 28 2.01
126 0.595 0.237 0.392- 28 1.84 53 2.05 51 2.22
127 0.407 0.092 0.392- 44 1.84 29 2.05 27 2.20
128 0.568 0.063 0.455- 46 1.85 51 1.97 44 2.01
129 0.429 0.258 0.333- 29 1.84 28 2.05 26 2.05
130 0.602 0.229 0.515- 51 1.87 30 1.98 49 2.27
131 0.401 0.099 0.515- 27 1.85 46 1.99 25 2.27
132 0.574 0.070 0.333- 53 1.84 44 2.05 42 2.05
133 0.429 0.258 0.214- 31 1.84 26 2.05
134 0.596 0.235 0.640- 49 1.85 32 1.91
135 0.406 0.093 0.640- 25 1.85 48 1.90
136 0.574 0.070 0.214- 55 1.84 42 2.05
137 0.434 0.597 0.579- 40 1.89 33 1.91 38 2.12
138 0.595 0.570 0.274- 34 1.84 63 2.05 61 2.05
139 0.407 0.425 0.274- 26 1.84 39 2.05 37 2.05
140 0.569 0.395 0.574- 32 1.78 57 2.01 30 2.08
141 0.436 0.599 0.456- 38 1.88 35 1.96 36 2.04
142 0.595 0.570 0.392- 36 1.84 61 2.05 59 2.20
143 0.407 0.425 0.392- 28 1.84 37 2.05 35 2.22
144 0.567 0.397 0.455- 30 1.85 59 1.98 28 2.01
145 0.429 0.592 0.333- 37 1.84 36 2.05 34 2.05
146 0.603 0.563 0.516- 59 1.88 38 1.98 57 2.23
147 0.401 0.432 0.516- 35 1.86 30 1.99 33 2.28
148 0.574 0.404 0.333- 61 1.84 28 2.05 26 2.05
149 0.429 0.592 0.214- 39 1.84 34 2.05
150 0.601 0.564 0.633- 57 1.76 40 1.99
151 0.406 0.424 0.640- 33 1.86 32 1.89
152 0.574 0.404 0.214- 63 1.84 26 2.05
153 0.433 0.933 0.574- 48 1.79 41 2.00 46 2.09
154 0.595 0.904 0.274- 42 1.84 71 2.05 69 2.05
155 0.407 0.758 0.274- 34 1.84 47 2.05 45 2.05
156 0.568 0.732 0.579- 40 1.88 65 1.92 38 2.12
157 0.435 0.932 0.455- 46 1.85 43 1.98 44 2.01
158 0.595 0.904 0.392- 44 1.84 69 2.05 67 2.23
159 0.407 0.758 0.392- 36 1.84 45 2.05 43 2.19
160 0.567 0.729 0.456- 38 1.88 67 1.96 36 2.04
161 0.429 0.925 0.333- 45 1.84 44 2.05 42 2.05
162 0.602 0.896 0.516- 67 1.88 46 1.97 65 2.25
163 0.400 0.765 0.515- 43 1.86 38 1.99 41 2.25
164 0.574 0.737 0.333- 69 1.84 36 2.05 34 2.05
165 0.429 0.925 0.214- 47 1.84 42 2.05
166 0.596 0.905 0.640- 65 1.87 48 1.88
167 0.400 0.764 0.633- 41 1.78 40 1.93
168 0.574 0.737 0.214- 71 1.84 34 2.05
169 0.768 0.263 0.575- 56 1.79 49 1.98 54 2.12
170 0.929 0.237 0.274- 50 1.84 7 2.05 5 2.05
171 0.741 0.092 0.274- 66 1.84 55 2.05 53 2.05
172 0.902 0.065 0.575- 72 1.79 1 1.99 70 2.13
173 0.769 0.264 0.455- 54 1.85 51 1.98 52 2.01
174 0.929 0.237 0.392- 52 1.84 5 2.05 3 2.22
175 0.741 0.092 0.392- 68 1.84 53 2.05 51 2.20
176 0.901 0.063 0.455- 70 1.85 3 1.98 68 2.02
177 0.762 0.258 0.333- 53 1.84 52 2.05 50 2.05
178 0.936 0.230 0.516- 3 1.87 54 1.97 1 2.27
179 0.734 0.098 0.516- 51 1.86 70 1.99 49 2.26
180 0.907 0.070 0.333- 5 1.84 68 2.05 66 2.05
181 0.762 0.258 0.214- 55 1.84 50 2.05
182 0.930 0.235 0.640- 1 1.84 56 1.91
183 0.739 0.093 0.640- 49 1.85 72 1.90
184 0.907 0.070 0.214- 7 1.84 66 2.05
185 0.771 0.596 0.575- 64 1.79 57 1.99 62 2.09
186 0.929 0.570 0.274- 58 1.84 15 2.05 13 2.05
187 0.741 0.425 0.274- 50 1.84 63 2.05 61 2.05
188 0.902 0.397 0.575- 56 1.79 9 1.99 54 2.11
189 0.769 0.599 0.455- 62 1.86 59 1.97 60 2.02
190 0.929 0.570 0.392- 60 1.84 13 2.05 11 2.22
191 0.741 0.425 0.392- 52 1.84 61 2.05 59 2.20
192 0.901 0.396 0.455- 54 1.85 11 1.98 52 2.01
193 0.762 0.592 0.333- 61 1.84 60 2.05 58 2.05
194 0.936 0.563 0.515- 11 1.87 62 1.98 9 2.26
195 0.735 0.431 0.514- 59 1.86 54 1.98 57 2.22
196 0.907 0.404 0.333- 13 1.84 52 2.05 50 2.05
197 0.762 0.592 0.214- 63 1.84 58 2.05
198 0.932 0.568 0.638- 9 1.83 64 1.91
199 0.742 0.423 0.640- 56 1.86 57 1.91
200 0.907 0.404 0.214- 15 1.84 50 2.05
201 0.767 0.931 0.575- 72 1.78 65 2.04 70 2.10
202 0.929 0.904 0.274- 66 1.84 23 2.05 21 2.05
203 0.741 0.758 0.274- 58 1.84 71 2.05 69 2.05
204 0.902 0.731 0.577- 64 1.81 17 1.96 62 2.12
205 0.769 0.931 0.455- 70 1.84 67 2.00 68 2.02
206 0.929 0.904 0.392- 68 1.84 21 2.05 19 2.22
207 0.741 0.758 0.392- 60 1.84 69 2.05 67 2.21
208 0.901 0.730 0.455- 62 1.85 19 1.97 60 2.02
209 0.762 0.925 0.333- 69 1.84 68 2.05 66 2.05
210 0.935 0.896 0.516- 19 1.87 70 1.97 17 2.26
211 0.734 0.765 0.516- 67 1.86 62 1.99 65 2.28
212 0.907 0.737 0.333- 21 1.84 60 2.05 58 2.05
213 0.762 0.925 0.214- 71 1.84 66 2.05
214 0.930 0.903 0.640- 17 1.85 72 1.91
215 0.740 0.761 0.638- 65 1.83 64 1.91
216 0.907 0.737 0.214- 23 1.84 58 2.05
217 0.504 0.666 0.708- 40 1.84
218 0.468 0.680 0.809- 221 1.77 220 1.81 222 1.84
219 0.699 0.650 0.771- 223 1.35 224 1.38
220 0.378 0.587 0.803- 227 1.04 225 1.05 226 1.09 218 1.81
221 0.517 0.668 0.874- 230 1.03 229 1.06 228 1.08 218 1.77
222 0.423 0.803 0.797- 231 1.00 233 1.02 232 1.03 218 1.84
223 0.759 0.727 0.775- 234 0.90 235 0.90 236 1.03 219 1.35
224 0.728 0.557 0.783- 239 0.91 238 0.93 237 1.01 219 1.38
225 0.350 0.588 0.764- 220 1.05
226 0.403 0.514 0.812- 220 1.09
227 0.321 0.600 0.830- 220 1.04
228 0.546 0.597 0.881- 221 1.08
229 0.571 0.722 0.880- 221 1.06
230 0.465 0.677 0.903- 221 1.03
231 0.368 0.814 0.822- 222 1.00
232 0.472 0.858 0.801- 222 1.03
233 0.397 0.812 0.758- 222 1.02
234 0.784 0.734 0.808- 223 0.90
235 0.806 0.712 0.751- 223 0.90
236 0.734 0.796 0.767- 223 1.03
237 0.681 0.501 0.780- 224 1.01
238 0.776 0.535 0.760- 224 0.93
239 0.753 0.561 0.817- 224 0.91
240 0.638 0.641 0.720-
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)
0.001344930 0.164377890 0.591262340
0.168062500 0.331095450 0.273634250
0.001867420 0.163906350 0.460800680
0.168062500 0.331095450 0.392416340
0.001395830 0.164428780 0.333025300
0.169856640 0.330912480 0.508153120
0.001395830 0.164428780 0.214243210
0.168893010 0.331396940 0.623959980
0.002517590 0.496155500 0.589857150
0.168062500 0.664428780 0.273634250
0.002276400 0.497115430 0.460723800
0.168062500 0.664428780 0.392416340
0.001395830 0.497762120 0.333025300
0.168566580 0.663600310 0.508179590
0.001395830 0.497762120 0.214243210
0.167771920 0.664428380 0.623983420
0.000323860 0.830375740 0.591104070
0.168062500 0.997762120 0.273634250
0.001496570 0.830296240 0.461089630
0.168062500 0.997762120 0.392416340
0.001395830 0.831095450 0.333025300
0.167424690 0.997870130 0.507983870
0.001395830 0.831095450 0.214243210
0.167177690 0.997794010 0.624097970
0.334190150 0.164106960 0.590723010
0.501395830 0.331095450 0.273634250
0.335476820 0.163860590 0.460806980
0.501395830 0.331095450 0.392416340
0.334729160 0.164428780 0.333025300
0.501985690 0.330540070 0.508134850
0.334729160 0.164428780 0.214243210
0.501408260 0.330379960 0.624001120
0.337652150 0.500375650 0.591841430
0.501395830 0.664428780 0.273634250
0.336641830 0.498375930 0.461453290
0.501395830 0.664428780 0.392416340
0.334729160 0.497762120 0.333025300
0.501865240 0.663621800 0.511921670
0.334729160 0.497762120 0.214243210
0.500137160 0.666073400 0.633366810
0.330555150 0.834762530 0.587735430
0.501395830 0.997762120 0.273634250
0.335677610 0.829955560 0.460199620
0.501395830 0.997762120 0.392416340
0.334729160 0.831095450 0.333025300
0.502044190 0.996964500 0.508156870
0.334729160 0.831095450 0.214243210
0.500659730 0.997734500 0.624125330
0.667957210 0.163906440 0.590571390
0.834729160 0.331095450 0.273634250
0.668592730 0.163483590 0.460844480
0.834729160 0.331095450 0.392416340
0.668062500 0.164428780 0.333025300
0.835847440 0.329749620 0.507888010
0.668062500 0.164428780 0.214243210
0.834715260 0.330341790 0.623892450
0.670881170 0.494785830 0.588128110
0.834729160 0.664428780 0.273634250
0.668634090 0.497872620 0.460278170
0.834729160 0.664428780 0.392416340
0.668062500 0.497762120 0.333025300
0.835753160 0.664133480 0.508986190
0.668062500 0.497762120 0.214243210
0.834087730 0.662412080 0.625983430
0.664205340 0.829348540 0.590953910
0.834729160 0.997762120 0.273634250
0.667642400 0.828823250 0.461213960
0.834729160 0.997762120 0.392416340
0.668062500 0.831095450 0.333025300
0.834479220 0.996317300 0.508160830
0.668062500 0.831095450 0.214243210
0.833837300 0.997221280 0.623876240
0.101277510 0.263541230 0.575325900
0.262095830 0.237062120 0.273634250
0.074029160 0.091795450 0.273634250
0.234662490 0.064853360 0.574843230
0.102399280 0.264930570 0.455014570
0.262095830 0.237062120 0.392416340
0.074029160 0.091795450 0.392416340
0.233707480 0.063866890 0.454779370
0.095429160 0.258462120 0.333025300
0.269283310 0.230010360 0.515620540
0.067177450 0.098400830 0.515496910
0.240695830 0.070395450 0.333025300
0.095429160 0.258462120 0.214243210
0.263197170 0.234937010 0.639623100
0.072131800 0.093343490 0.640156190
0.240695830 0.070395450 0.214243210
0.101435000 0.596664080 0.574881840
0.262095830 0.570395450 0.273634250
0.074029160 0.425128780 0.273634250
0.235560980 0.398101640 0.575097520
0.102232020 0.597969530 0.454620590
0.262095830 0.570395450 0.392416340
0.074029160 0.425128780 0.392416340
0.234514400 0.397218130 0.454845480
0.095429160 0.591795450 0.333025300
0.269370400 0.563732280 0.515841180
0.067612400 0.431719930 0.515448900
0.240695830 0.403728780 0.333025300
0.095429160 0.591795450 0.214243210
0.261717240 0.569402930 0.640229080
0.073099150 0.425298010 0.639589220
0.240695830 0.403728780 0.214243210
0.100218570 0.930465230 0.574937000
0.262095830 0.903728780 0.273634250
0.074029160 0.758462120 0.273634250
0.231939960 0.732203330 0.574155530
0.101583760 0.931828990 0.454720510
0.262095830 0.903728780 0.392416340
0.074029160 0.758462120 0.392416340
0.233975460 0.730316700 0.454777180
0.095429160 0.925128780 0.333025300
0.268387390 0.897076520 0.514478300
0.066502600 0.764564130 0.515350740
0.240695830 0.737062120 0.333025300
0.095429160 0.925128780 0.214243210
0.260706640 0.904697050 0.640054710
0.072359210 0.759357220 0.640043730
0.240695830 0.737062120 0.214243210
0.433851960 0.263168060 0.575125970
0.595429160 0.237062120 0.273634250
0.407362500 0.091795450 0.273634250
0.568459600 0.064796560 0.575094140
0.435207860 0.264910510 0.454676440
0.595429160 0.237062120 0.392416340
0.407362500 0.091795450 0.392416340
0.567655830 0.063408680 0.454666190
0.428762500 0.258462120 0.333025300
0.602171570 0.229366990 0.515219100
0.400760640 0.098711310 0.515164750
0.574029160 0.070395450 0.333025300
0.428762500 0.258462120 0.214243210
0.596386110 0.234527050 0.639596590
0.405522330 0.093269770 0.639704660
0.574029160 0.070395450 0.214243210
0.433691000 0.596506390 0.579033490
0.595429160 0.570395450 0.273634250
0.407362500 0.425128780 0.273634250
0.569181000 0.394553480 0.574266210
0.436213220 0.598847100 0.456368540
0.595429160 0.570395450 0.392416340
0.407362500 0.425128780 0.392416340
0.567388600 0.397000520 0.454801820
0.428762500 0.591795450 0.333025300
0.602965800 0.562680710 0.515752280
0.401210540 0.431939830 0.515919340
0.574029160 0.403728780 0.333025300
0.428762500 0.591795450 0.214243210
0.601108620 0.563917670 0.633207700
0.406441030 0.424382390 0.640302580
0.574029160 0.403728780 0.214243210
0.433387310 0.933135350 0.574186690
0.595429160 0.903728780 0.273634250
0.407362500 0.758462120 0.273634250
0.568256340 0.731958510 0.578823610
0.435401480 0.931636590 0.454743800
0.595429160 0.903728780 0.392416340
0.407362500 0.758462120 0.392416340
0.566862850 0.729451020 0.456452250
0.428762500 0.925128780 0.333025300
0.601957360 0.896411540 0.515647200
0.400107120 0.765309000 0.515300980
0.574029160 0.737062120 0.333025300
0.428762500 0.925128780 0.214243210
0.595531370 0.904552210 0.640387460
0.400177730 0.763717840 0.633081280
0.574029160 0.737062120 0.214243210
0.767523310 0.263067580 0.574678800
0.928762500 0.237062120 0.273634250
0.740695830 0.091795450 0.273634250
0.901984150 0.064546270 0.575374870
0.769236530 0.264274900 0.454597090
0.928762500 0.237062120 0.392416340
0.740695830 0.091795450 0.392416340
0.900847300 0.063394930 0.454999990
0.762095830 0.258462120 0.333025300
0.935876110 0.229691590 0.515567610
0.733731610 0.098233610 0.515556820
0.907362500 0.070395450 0.333025300
0.762095830 0.258462120 0.214243210
0.930372950 0.234856710 0.640109570
0.739365390 0.093086400 0.639579640
0.907362500 0.070395450 0.214243210
0.770648350 0.595794170 0.575056100
0.928762500 0.570395450 0.273634250
0.740695830 0.425128780 0.273634250
0.902219540 0.397107070 0.574564280
0.769076320 0.598649060 0.455249630
0.928762500 0.570395450 0.392416340
0.740695830 0.425128780 0.392416340
0.901353760 0.396458050 0.454668690
0.762095830 0.591795450 0.333025300
0.936394790 0.563280970 0.515215690
0.734708330 0.430861500 0.514096390
0.907362500 0.403728780 0.333025300
0.762095830 0.591795450 0.214243210
0.932380830 0.567634310 0.638177010
0.742053950 0.423068220 0.640435660
0.907362500 0.403728780 0.214243210
0.767192940 0.931154620 0.574848720
0.928762500 0.903728780 0.273634250
0.740695830 0.758462120 0.273634250
0.902175690 0.731282200 0.576565660
0.768510810 0.931289790 0.454834390
0.928762500 0.903728780 0.392416340
0.740695830 0.758462120 0.392416340
0.900673300 0.730416030 0.454979980
0.762095830 0.925128780 0.333025300
0.935297970 0.896225470 0.515855240
0.733835290 0.764573430 0.515797570
0.907362500 0.737062120 0.333025300
0.762095830 0.925128780 0.214243210
0.929757860 0.902545010 0.639990740
0.739809600 0.760995790 0.638322610
0.907362500 0.737062120 0.214243210
0.504342650 0.666129170 0.707705360
0.468172240 0.679992210 0.808831250
0.699407660 0.649536100 0.771211910
0.377632480 0.586550840 0.803136740
0.517318390 0.667899100 0.874306980
0.422511960 0.802716690 0.796654680
0.758585280 0.726863170 0.774711860
0.728199000 0.556756690 0.783074300
0.349590870 0.588000290 0.763777790
0.403037190 0.513789450 0.812161600
0.321180430 0.599778830 0.829968490
0.546325580 0.596915580 0.881389570
0.570549580 0.722342550 0.879599960
0.465172300 0.676805930 0.903292060
0.368265630 0.813674580 0.822384660
0.471660500 0.858319210 0.801451570
0.397493050 0.811778350 0.758442120
0.784460130 0.734382020 0.807667610
0.805574620 0.711651180 0.750973710
0.733732110 0.795569440 0.766922940
0.680807750 0.501391570 0.780418970
0.776236660 0.534604470 0.759962980
0.752689180 0.560902360 0.816889220
0.637717920 0.640830950 0.719751810
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
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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)
0.00134493 0.16437789 0.59126234
0.16806250 0.33109545 0.27363425
0.00186742 0.16390635 0.46080068
0.16806250 0.33109545 0.39241634
0.00139583 0.16442878 0.33302530
0.16985664 0.33091248 0.50815312
0.00139583 0.16442878 0.21424321
0.16889301 0.33139694 0.62395998
0.00251759 0.49615550 0.58985715
0.16806250 0.66442878 0.27363425
0.00227640 0.49711543 0.46072380
0.16806250 0.66442878 0.39241634
0.00139583 0.49776212 0.33302530
0.16856658 0.66360031 0.50817959
0.00139583 0.49776212 0.21424321
0.16777192 0.66442838 0.62398342
0.00032386 0.83037574 0.59110407
0.16806250 0.99776212 0.27363425
0.00149657 0.83029624 0.46108963
0.16806250 0.99776212 0.39241634
0.00139583 0.83109545 0.33302530
0.16742469 0.99787013 0.50798387
0.00139583 0.83109545 0.21424321
0.16717769 0.99779401 0.62409797
0.33419015 0.16410696 0.59072301
0.50139583 0.33109545 0.27363425
0.33547682 0.16386059 0.46080698
0.50139583 0.33109545 0.39241634
0.33472916 0.16442878 0.33302530
0.50198569 0.33054007 0.50813485
0.33472916 0.16442878 0.21424321
0.50140826 0.33037996 0.62400112
0.33765215 0.50037565 0.59184143
0.50139583 0.66442878 0.27363425
0.33664183 0.49837593 0.46145329
0.50139583 0.66442878 0.39241634
0.33472916 0.49776212 0.33302530
0.50186524 0.66362180 0.51192167
0.33472916 0.49776212 0.21424321
0.50013716 0.66607340 0.63336681
0.33055515 0.83476253 0.58773543
0.50139583 0.99776212 0.27363425
0.33567761 0.82995556 0.46019962
0.50139583 0.99776212 0.39241634
0.33472916 0.83109545 0.33302530
0.50204419 0.99696450 0.50815687
0.33472916 0.83109545 0.21424321
0.50065973 0.99773450 0.62412533
0.66795721 0.16390644 0.59057139
0.83472916 0.33109545 0.27363425
0.66859273 0.16348359 0.46084448
0.83472916 0.33109545 0.39241634
0.66806250 0.16442878 0.33302530
0.83584744 0.32974962 0.50788801
0.66806250 0.16442878 0.21424321
0.83471526 0.33034179 0.62389245
0.67088117 0.49478583 0.58812811
0.83472916 0.66442878 0.27363425
0.66863409 0.49787262 0.46027817
0.83472916 0.66442878 0.39241634
0.66806250 0.49776212 0.33302530
0.83575316 0.66413348 0.50898619
0.66806250 0.49776212 0.21424321
0.83408773 0.66241208 0.62598343
0.66420534 0.82934854 0.59095391
0.83472916 0.99776212 0.27363425
0.66764240 0.82882325 0.46121396
0.83472916 0.99776212 0.39241634
0.66806250 0.83109545 0.33302530
0.83447922 0.99631730 0.50816083
0.66806250 0.83109545 0.21424321
0.83383730 0.99722128 0.62387624
0.10127751 0.26354123 0.57532590
0.26209583 0.23706212 0.27363425
0.07402916 0.09179545 0.27363425
0.23466249 0.06485336 0.57484323
0.10239928 0.26493057 0.45501457
0.26209583 0.23706212 0.39241634
0.07402916 0.09179545 0.39241634
0.23370748 0.06386689 0.45477937
0.09542916 0.25846212 0.33302530
0.26928331 0.23001036 0.51562054
0.06717745 0.09840083 0.51549691
0.24069583 0.07039545 0.33302530
0.09542916 0.25846212 0.21424321
0.26319717 0.23493701 0.63962310
0.07213180 0.09334349 0.64015619
0.24069583 0.07039545 0.21424321
0.10143500 0.59666408 0.57488184
0.26209583 0.57039545 0.27363425
0.07402916 0.42512878 0.27363425
0.23556098 0.39810164 0.57509752
0.10223202 0.59796953 0.45462059
0.26209583 0.57039545 0.39241634
0.07402916 0.42512878 0.39241634
0.23451440 0.39721813 0.45484548
0.09542916 0.59179545 0.33302530
0.26937040 0.56373228 0.51584118
0.06761240 0.43171993 0.51544890
0.24069583 0.40372878 0.33302530
0.09542916 0.59179545 0.21424321
0.26171724 0.56940293 0.64022908
0.07309915 0.42529801 0.63958922
0.24069583 0.40372878 0.21424321
0.10021857 0.93046523 0.57493700
0.26209583 0.90372878 0.27363425
0.07402916 0.75846212 0.27363425
0.23193996 0.73220333 0.57415553
0.10158376 0.93182899 0.45472051
0.26209583 0.90372878 0.39241634
0.07402916 0.75846212 0.39241634
0.23397546 0.73031670 0.45477718
0.09542916 0.92512878 0.33302530
0.26838739 0.89707652 0.51447830
0.06650260 0.76456413 0.51535074
0.24069583 0.73706212 0.33302530
0.09542916 0.92512878 0.21424321
0.26070664 0.90469705 0.64005471
0.07235921 0.75935722 0.64004373
0.24069583 0.73706212 0.21424321
0.43385196 0.26316806 0.57512597
0.59542916 0.23706212 0.27363425
0.40736250 0.09179545 0.27363425
0.56845960 0.06479656 0.57509414
0.43520786 0.26491051 0.45467644
0.59542916 0.23706212 0.39241634
0.40736250 0.09179545 0.39241634
0.56765583 0.06340868 0.45466619
0.42876250 0.25846212 0.33302530
0.60217157 0.22936699 0.51521910
0.40076064 0.09871131 0.51516475
0.57402916 0.07039545 0.33302530
0.42876250 0.25846212 0.21424321
0.59638611 0.23452705 0.63959659
0.40552233 0.09326977 0.63970466
0.57402916 0.07039545 0.21424321
0.43369100 0.59650639 0.57903349
0.59542916 0.57039545 0.27363425
0.40736250 0.42512878 0.27363425
0.56918100 0.39455348 0.57426621
0.43621322 0.59884710 0.45636854
0.59542916 0.57039545 0.39241634
0.40736250 0.42512878 0.39241634
0.56738860 0.39700052 0.45480182
0.42876250 0.59179545 0.33302530
0.60296580 0.56268071 0.51575228
0.40121054 0.43193983 0.51591934
0.57402916 0.40372878 0.33302530
0.42876250 0.59179545 0.21424321
0.60110862 0.56391767 0.63320770
0.40644103 0.42438239 0.64030258
0.57402916 0.40372878 0.21424321
0.43338731 0.93313535 0.57418669
0.59542916 0.90372878 0.27363425
0.40736250 0.75846212 0.27363425
0.56825634 0.73195851 0.57882361
0.43540148 0.93163659 0.45474380
0.59542916 0.90372878 0.39241634
0.40736250 0.75846212 0.39241634
0.56686285 0.72945102 0.45645225
0.42876250 0.92512878 0.33302530
0.60195736 0.89641154 0.51564720
0.40010712 0.76530900 0.51530098
0.57402916 0.73706212 0.33302530
0.42876250 0.92512878 0.21424321
0.59553137 0.90455221 0.64038746
0.40017773 0.76371784 0.63308128
0.57402916 0.73706212 0.21424321
0.76752331 0.26306758 0.57467880
0.92876250 0.23706212 0.27363425
0.74069583 0.09179545 0.27363425
0.90198415 0.06454627 0.57537487
0.76923653 0.26427490 0.45459709
0.92876250 0.23706212 0.39241634
0.74069583 0.09179545 0.39241634
0.90084730 0.06339493 0.45499999
0.76209583 0.25846212 0.33302530
0.93587611 0.22969159 0.51556761
0.73373161 0.09823361 0.51555682
0.90736250 0.07039545 0.33302530
0.76209583 0.25846212 0.21424321
0.93037295 0.23485671 0.64010957
0.73936539 0.09308640 0.63957964
0.90736250 0.07039545 0.21424321
0.77064835 0.59579417 0.57505610
0.92876250 0.57039545 0.27363425
0.74069583 0.42512878 0.27363425
0.90221954 0.39710707 0.57456428
0.76907632 0.59864906 0.45524963
0.92876250 0.57039545 0.39241634
0.74069583 0.42512878 0.39241634
0.90135376 0.39645805 0.45466869
0.76209583 0.59179545 0.33302530
0.93639479 0.56328097 0.51521569
0.73470833 0.43086150 0.51409639
0.90736250 0.40372878 0.33302530
0.76209583 0.59179545 0.21424321
0.93238083 0.56763431 0.63817701
0.74205395 0.42306822 0.64043566
0.90736250 0.40372878 0.21424321
0.76719294 0.93115462 0.57484872
0.92876250 0.90372878 0.27363425
0.74069583 0.75846212 0.27363425
0.90217569 0.73128220 0.57656566
0.76851081 0.93128979 0.45483439
0.92876250 0.90372878 0.39241634
0.74069583 0.75846212 0.39241634
0.90067330 0.73041603 0.45497998
0.76209583 0.92512878 0.33302530
0.93529797 0.89622547 0.51585524
0.73383529 0.76457343 0.51579757
0.90736250 0.73706212 0.33302530
0.76209583 0.92512878 0.21424321
0.92975786 0.90254501 0.63999074
0.73980960 0.76099579 0.63832261
0.90736250 0.73706212 0.21424321
0.50434265 0.66612917 0.70770536
0.46817224 0.67999221 0.80883125
0.69940766 0.64953610 0.77121191
0.37763248 0.58655084 0.80313674
0.51731839 0.66789910 0.87430698
0.42251196 0.80271669 0.79665468
0.75858528 0.72686317 0.77471186
0.72819900 0.55675669 0.78307430
0.34959087 0.58800029 0.76377779
0.40303719 0.51378945 0.81216160
0.32118043 0.59977883 0.82996849
0.54632558 0.59691558 0.88138957
0.57054958 0.72234255 0.87959996
0.46517230 0.67680593 0.90329206
0.36826563 0.81367458 0.82238466
0.47166050 0.85831921 0.80145157
0.39749305 0.81177835 0.75844212
0.78446013 0.73438202 0.80766761
0.80557462 0.71165118 0.75097371
0.73373211 0.79556944 0.76692294
0.68080775 0.50139157 0.78041897
0.77623666 0.53460447 0.75996298
0.75268918 0.56090236 0.81688922
0.63771792 0.64083095 0.71975181
position of ions in cartesian coordinates (Angst):
0.01860756 2.27422400 14.64436199
2.32520183 4.58081812 6.77736216
0.02583639 2.26770008 11.41309281
2.32520183 4.58081812 9.71935221
0.01931178 2.27492808 8.24835731
2.35002437 4.57828667 12.58591615
0.01931178 2.27492808 5.30636726
2.33669222 4.58498934 15.45421583
0.03483171 6.86448004 14.60955830
2.32520183 9.19259808 6.77736216
0.03149477 6.87776099 11.41118865
2.32520183 9.19259808 9.71935221
0.01931178 6.88670817 8.24835731
2.33217595 9.18113591 12.58657176
0.01931178 6.88670817 5.30636726
2.32118156 9.19259254 15.45479639
0.00448071 11.48853069 14.64044196
2.32520183 13.80437817 6.77736216
0.02070555 11.48743078 11.42024951
2.32520183 13.80437817 9.71935221
0.01931178 11.49848812 8.24835731
2.31637751 13.80587252 12.58172417
0.01931178 11.49848812 5.30636726
2.31296018 13.80481938 15.45763356
4.62363435 2.27047559 14.63100388
6.93698178 4.58081812 6.77736216
4.64143587 2.26706698 11.41324885
6.93698178 4.58081812 9.71935221
4.63109174 2.27492808 8.24835731
6.94514270 4.57313425 12.58546364
4.63109174 2.27492808 5.30636726
6.93715376 4.57091908 15.45523478
4.67153230 6.92286725 14.65870486
6.93698178 9.19259808 6.77736216
4.65755418 6.89520044 11.42925663
6.93698178 9.19259808 9.71935221
4.63109174 6.88670817 8.24835731
6.94347623 9.18143323 12.67925545
4.63109174 6.88670817 5.30636726
6.91956766 9.21535195 15.68720382
4.57334289 11.54922342 14.55700762
6.93698178 13.80437817 6.77736216
4.64421386 11.48271736 11.39820578
6.93698178 13.80437817 9.71935221
4.63109174 11.49848812 8.24835731
6.94595206 13.79334283 12.58600903
4.63109174 11.49848812 5.30636726
6.92679759 13.80399604 15.45831121
9.24141511 2.26770133 14.62724856
11.54876174 4.58081812 6.77736216
9.25020774 2.26185105 11.41417765
11.54876174 4.58081812 9.71935221
9.24287183 2.27492808 8.24835731
11.56423352 4.56219811 12.57934992
9.24287183 2.27492808 5.30636726
11.54856943 4.57039098 15.45254325
9.28186909 6.84553019 14.56673350
11.54876174 9.19259808 6.77736216
9.25077997 6.88823697 11.40015130
11.54876174 9.19259808 9.71935221
9.24287183 6.88670817 8.24835731
11.56292912 9.18851250 12.60654959
9.24287183 6.88670817 5.30636726
11.53988733 9.16469635 15.50433255
9.18950671 11.47431903 14.63672280
11.54876174 13.80437817 6.77736216
9.23705960 11.46705146 11.42332891
11.54876174 13.80437817 9.71935221
9.24287183 11.49848812 8.24835731
11.54530373 13.78438859 12.58610711
9.24287183 11.49848812 5.30636726
11.53642255 13.79689546 15.45214176
1.40120879 3.64618252 14.24964888
3.62618492 3.27983503 6.77736216
1.02421860 1.27002126 6.77736216
3.24663533 0.89726829 14.23769413
1.41672885 3.66540451 11.26978267
3.62618492 3.27983503 9.71935221
1.02421860 1.27002126 9.71935221
3.23342245 0.88362014 11.26395724
1.32029487 3.57591131 8.24835731
3.72562615 3.18227153 12.77086891
0.92942286 1.36140894 12.76780685
3.33010864 0.97394499 8.24835731
1.32029487 3.57591131 5.30636726
3.64142233 3.25043341 15.84215936
0.99796798 1.29143892 15.85536291
3.33010864 0.97394499 5.30636726
1.40338771 8.25505041 14.23865042
3.62618492 7.89161499 6.77736216
1.02421860 5.88180122 6.77736216
3.25906625 5.50787154 14.24399237
1.41441476 8.27311176 11.26002459
3.62618492 7.89161499 9.71935221
1.02421860 5.88180122 9.71935221
3.24458646 5.49564788 11.26559465
1.32029487 8.18769126 8.24835731
3.72683107 7.79942776 12.77633371
0.93544054 5.97299202 12.76661774
3.33010864 5.58572494 8.24835731
1.32029487 8.18769126 5.30636726
3.62094700 7.87788313 15.85716824
1.01135159 5.88414257 15.84132022
3.33010864 5.58572494 5.30636726
1.38655799 12.87330282 14.24001662
3.62618492 12.50339494 6.77736216
1.02421860 10.49358131 6.77736216
3.20896821 10.13028202 14.22066120
1.40544586 12.89217090 11.26249940
3.62618492 12.50339494 9.71935221
1.02421860 10.49358131 9.71935221
3.23713004 10.10417985 11.26390300
1.32029487 12.79947122 8.24835731
3.71323079 12.41135866 12.74257796
0.92008608 10.57800469 12.76418651
3.33010864 10.19750503 8.24835731
1.32029487 12.79947122 5.30636726
3.60696500 12.51679128 15.85284946
1.00111427 10.50596532 15.85257750
3.33010864 10.19750503 5.30636726
6.00248938 3.64101959 14.24469702
8.23796487 3.27983503 6.77736216
5.63599869 1.27002126 6.77736216
7.86483184 0.89648244 14.24390866
6.02124871 3.66512698 11.26140788
8.23796487 3.27983503 9.71935221
5.63599869 1.27002126 9.71935221
7.85371141 0.87728065 11.26115401
5.93207497 3.57591131 8.24835731
8.33124841 3.17337029 12.76092606
5.54465971 1.36570454 12.75957992
7.94188860 0.97394499 8.24835731
5.93207497 3.57591131 5.30636726
8.25120460 3.24476148 15.84150276
5.61053931 1.29041898 15.84417943
7.94188860 0.97394499 5.30636726
6.00026244 8.25286872 14.34147832
8.23796487 7.89161499 6.77736216
5.63599869 5.88180122 6.77736216
7.87481266 5.45878154 14.22340252
6.03515821 8.28525324 11.30331774
8.23796487 7.89161499 9.71935221
5.63599869 5.88180122 9.71935221
7.85001419 5.49263717 11.26451329
5.93207497 8.18769126 8.24835731
8.34223685 7.78487893 12.77413184
5.55088423 5.97603441 12.77826958
7.94188860 5.58572494 8.24835731
5.93207497 8.18769126 5.30636726
8.31654213 7.80199270 15.68326299
5.62324984 5.87147466 15.85898869
7.94188860 5.58572494 5.30636726
5.99606079 12.91024483 14.22143297
8.23796487 12.50339494 6.77736216
5.63599869 10.49358131 6.77736216
7.86201967 10.12689485 14.33628002
6.02392751 12.88950898 11.26307625
8.23796487 12.50339494 9.71935221
5.63599869 10.49358131 9.71935221
7.84274026 10.09220288 11.30539107
5.93207497 12.79947122 8.24835731
8.32828474 12.40215844 12.77152922
5.53561804 10.58831022 12.76295406
7.94188860 10.19750503 8.24835731
5.93207497 12.79947122 5.30636726
8.23937898 12.51478737 15.86109099
5.53659495 10.56629598 15.68013182
7.94188860 10.19750503 5.30636726
10.61894595 3.63962941 14.23362153
12.84974497 3.27983503 6.77736216
10.24777864 1.27002126 6.77736216
12.47925739 0.89301959 14.25086177
10.64264893 3.65633309 11.25944254
12.84974497 3.27983503 9.71935221
10.24777864 1.27002126 9.71935221
12.46352868 0.87709041 11.26942155
10.54385492 3.57591131 8.24835731
12.94816418 3.17786124 12.76955794
10.15142629 1.35909539 12.76929070
12.55366869 0.97394499 8.24835731
10.54385492 3.57591131 5.30636726
12.87202609 3.24932243 15.85420823
10.22937155 1.28788199 15.84108294
12.55366869 0.97394499 5.30636726
10.66218194 8.24301491 14.24296648
12.84974497 7.89161499 6.77736216
10.24777864 5.88180122 6.77736216
12.48251409 5.49411133 14.23078510
10.64043237 8.28251329 11.27560463
12.84974497 7.89161499 9.71935221
10.24777864 5.88180122 9.71935221
12.47053573 5.48513192 11.26121593
10.54385492 8.18769126 8.24835731
12.95534029 7.79318374 12.76084160
10.16493955 5.96111535 12.73311882
12.55366869 5.58572494 8.24835731
10.54385492 8.18769126 5.30636726
12.89980579 7.85341367 15.80634266
10.26656870 5.85329267 15.86228481
12.55366869 5.58572494 5.30636726
10.61437517 12.88284076 14.23783010
12.84974497 12.50339494 6.77736216
10.24777864 10.49358131 6.77736216
12.48190741 10.11753787 14.28035520
10.63260835 12.88471088 11.26531998
12.84974497 12.50339494 9.71935221
10.24777864 10.49358131 9.71935221
12.46112133 10.10555412 11.26892595
10.54385492 12.79947122 8.24835731
12.94016542 12.39958409 12.77668195
10.15286074 10.57813336 12.77525358
12.55366869 10.19750503 8.24835731
10.54385492 12.79947122 5.30636726
12.86351611 12.48701708 15.85126505
10.23551735 10.52863549 15.80994887
12.55366869 10.19750503 5.30636726
6.97775204 9.21612355 17.52841805
6.47732212 9.40792342 20.03310005
9.67654277 8.98655279 19.10134574
5.22467376 8.11513030 19.89205865
7.15727581 9.24061113 21.65480031
5.84559662 11.10585833 19.73151125
10.49528527 10.05639909 19.18803236
10.07488075 7.70291810 19.39515294
4.83670855 8.13518393 18.91721775
5.57615656 7.10845173 20.11558602
4.44364045 8.29814404 20.55662636
7.55860015 8.25853000 21.83022161
7.89374743 9.99385478 21.78589663
6.43581693 9.36384016 22.37270161
5.09508020 11.25746446 20.36879036
6.52558338 11.87513810 19.85032043
5.49945149 11.23122948 18.78506409
10.85327261 10.16042494 20.00427906
11.14539876 9.84593604 18.60008681
10.15143321 11.00697370 18.99511670
9.41920670 6.93692284 19.32938583
10.73949811 7.39643461 18.82273269
10.41371072 7.76027486 20.23267953
8.82304425 8.86611408 17.82678404
--------------------------------------------------------------------------------------------------------
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 809760. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 40151. 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 2368
Maximum index for augmentation-charges 1764 (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) ---------------------------------------