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 2024.06.25 19:18:42
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Si(CH3)3-DMA awat from TiO2 surface single OH)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
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 = 4
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: Si(CH3)3-DMA awat from TiO2 surface sing
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 0.006 0.167 0.567- 172 1.84 73 1.84 83 2.05 178 2.05 87 2.05 182 2.05 3 2.94
2 0.172 0.333 0.270- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.006 0.167 0.449- 176 1.84 77 1.84 79 2.05 174 2.05 83 2.05 178 2.05 5 2.94 1 2.94
4 0.172 0.333 0.389- 78 1.84 95 1.84 96 2.05 100 2.05 81 2.05 77 2.05 2 2.94 6 2.94
5 0.006 0.167 0.330- 180 1.84 81 1.84 79 2.05 174 2.05 75 2.05 170 2.05 3 2.94 7 2.94
6 0.172 0.333 0.508- 82 1.84 99 1.84 92 2.05 73 2.05 96 2.05 77 2.05 8 2.94 4 2.94
7 0.006 0.167 0.211- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.172 0.333 0.627- 86 1.84 103 1.84 92 2.05 73 2.05 6 2.94
9 0.006 0.500 0.567- 89 1.84 188 1.84 194 2.05 99 2.05 198 2.05 103 2.05 11 2.94
10 0.172 0.667 0.270- 90 1.84 107 1.84 101 2.05 120 2.05 97 2.05 116 2.05 12 2.94
11 0.006 0.500 0.449- 93 1.84 192 1.84 190 2.05 95 2.05 194 2.05 99 2.05 13 2.94 9 2.94
12 0.172 0.667 0.389- 94 1.84 111 1.84 97 2.05 93 2.05 112 2.05 116 2.05 10 2.94 14 2.94
13 0.006 0.500 0.330- 97 1.84 196 1.84 190 2.05 95 2.05 186 2.05 91 2.05 11 2.94 15 2.94
14 0.172 0.667 0.508- 98 1.84 115 1.84 89 2.05 108 2.05 93 2.05 112 2.05 16 2.94 12 2.94
15 0.006 0.500 0.211- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.172 0.667 0.627- 102 1.84 119 1.84 89 2.05 108 2.05 14 2.94
17 0.006 0.833 0.567- 105 1.84 204 1.84 115 2.05 210 2.05 119 2.05 214 2.05 19 2.94
18 0.172 0.000 0.270- 75 1.84 106 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.006 0.833 0.449- 109 1.84 208 1.84 206 2.05 111 2.05 115 2.05 210 2.05 21 2.94 17 2.94
20 0.172 0.000 0.389- 79 1.84 110 1.84 84 2.05 80 2.05 109 2.05 113 2.05 18 2.94 22 2.94
21 0.006 0.833 0.330- 113 1.84 212 1.84 206 2.05 111 2.05 107 2.05 202 2.05 19 2.94 23 2.94
22 0.172 0.000 0.508- 83 1.84 114 1.84 76 2.05 105 2.05 80 2.05 109 2.05 24 2.94 20 2.94
23 0.006 0.833 0.211- 117 1.84 216 1.84 202 2.05 107 2.05 21 2.94
24 0.172 0.000 0.627- 87 1.84 118 1.84 76 2.05 105 2.05 22 2.94
25 0.339 0.167 0.567- 76 1.84 121 1.84 82 2.05 131 2.05 86 2.05 135 2.05 27 2.94
26 0.506 0.333 0.270- 122 1.84 139 1.84 152 2.05 133 2.05 148 2.05 129 2.05 28 2.94
27 0.339 0.167 0.449- 80 1.84 125 1.84 78 2.05 127 2.05 82 2.05 131 2.05 29 2.94 25 2.94
28 0.506 0.333 0.389- 126 1.84 143 1.84 144 2.05 148 2.05 129 2.05 125 2.05 26 2.94 30 2.94
29 0.339 0.167 0.330- 84 1.84 129 1.84 127 2.05 78 2.05 74 2.05 123 2.05 27 2.94 31 2.94
30 0.506 0.333 0.508- 130 1.84 147 1.84 140 2.05 121 2.05 144 2.05 125 2.05 32 2.94 28 2.94
31 0.339 0.167 0.211- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.506 0.333 0.627- 134 1.84 151 1.84 140 2.05 121 2.05 30 2.94
33 0.339 0.500 0.567- 92 1.84 137 1.84 98 2.05 147 2.05 102 2.05 151 2.05 35 2.94
34 0.506 0.667 0.270- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.339 0.500 0.449- 96 1.84 141 1.84 94 2.05 143 2.05 98 2.05 147 2.05 37 2.94 33 2.94
36 0.506 0.667 0.389- 142 1.84 159 1.84 145 2.05 141 2.05 160 2.05 164 2.05 34 2.94 38 2.94
37 0.339 0.500 0.330- 100 1.84 145 1.84 94 2.05 143 2.05 90 2.05 139 2.05 35 2.94 39 2.94
38 0.506 0.667 0.508- 146 1.84 163 1.84 137 2.05 156 2.05 141 2.05 160 2.05 40 2.94 36 2.94
39 0.339 0.500 0.211- 104 1.84 149 1.84 90 2.05 139 2.05 37 2.94
40 0.506 0.667 0.627- 150 1.84 167 1.84 137 2.05 156 2.05 217 2.22 38 2.94
41 0.339 0.833 0.567- 108 1.84 153 1.84 114 2.05 163 2.05 118 2.05 167 2.05 43 2.94
42 0.506 0.000 0.270- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.339 0.833 0.449- 112 1.84 157 1.84 110 2.05 159 2.05 114 2.05 163 2.05 45 2.94 41 2.94
44 0.506 0.000 0.389- 127 1.84 158 1.84 132 2.05 128 2.05 157 2.05 161 2.05 42 2.94 46 2.94
45 0.339 0.833 0.330- 116 1.84 161 1.84 110 2.05 159 2.05 106 2.05 155 2.05 43 2.94 47 2.94
46 0.506 0.000 0.508- 131 1.84 162 1.84 124 2.05 153 2.05 128 2.05 157 2.05 48 2.94 44 2.94
47 0.339 0.833 0.211- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.506 0.000 0.627- 135 1.84 166 1.84 124 2.05 153 2.05 46 2.94
49 0.672 0.167 0.567- 124 1.84 169 1.84 179 2.05 130 2.05 183 2.05 134 2.05 51 2.94
50 0.839 0.333 0.270- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.672 0.167 0.449- 128 1.84 173 1.84 175 2.05 126 2.05 179 2.05 130 2.05 53 2.94 49 2.94
52 0.839 0.333 0.389- 191 1.84 174 1.84 177 2.05 173 2.05 192 2.05 196 2.05 50 2.94 54 2.94
53 0.672 0.167 0.330- 132 1.84 177 1.84 175 2.05 126 2.05 171 2.05 122 2.05 51 2.94 55 2.94
54 0.839 0.333 0.508- 195 1.84 178 1.84 169 2.05 188 2.05 173 2.05 192 2.05 56 2.94 52 2.94
55 0.672 0.167 0.211- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94
56 0.839 0.333 0.627- 199 1.84 182 1.84 169 2.05 188 2.05 54 2.94
57 0.672 0.500 0.567- 185 1.84 140 1.84 146 2.05 195 2.05 150 2.05 199 2.05 59 2.94
58 0.839 0.667 0.270- 186 1.84 203 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.672 0.500 0.449- 189 1.84 144 1.84 142 2.05 191 2.05 146 2.05 195 2.05 61 2.94 57 2.94
60 0.839 0.667 0.389- 190 1.84 207 1.84 193 2.05 189 2.05 208 2.05 212 2.05 58 2.94 62 2.94
61 0.672 0.500 0.330- 193 1.84 148 1.84 191 2.05 142 2.05 138 2.05 187 2.05 59 2.94 63 2.94
62 0.839 0.667 0.508- 194 1.84 211 1.84 185 2.05 204 2.05 189 2.05 208 2.05 64 2.94 60 2.94
63 0.672 0.500 0.211- 197 1.84 152 1.84 187 2.05 138 2.05 61 2.94
64 0.839 0.667 0.627- 198 1.84 215 1.84 185 2.05 204 2.05 62 2.94
65 0.672 0.833 0.567- 201 1.84 156 1.84 211 2.05 162 2.05 215 2.05 166 2.05 67 2.94
66 0.839 0.000 0.270- 171 1.84 202 1.84 213 2.05 184 2.05 209 2.05 180 2.05 68 2.94
67 0.672 0.833 0.449- 205 1.84 160 1.84 207 2.05 158 2.05 211 2.05 162 2.05 69 2.94 65 2.94
68 0.839 0.000 0.389- 175 1.84 206 1.84 205 2.05 209 2.05 180 2.05 176 2.05 66 2.94 70 2.94
69 0.672 0.833 0.330- 209 1.84 164 1.84 207 2.05 158 2.05 203 2.05 154 2.05 67 2.94 71 2.94
70 0.839 0.000 0.508- 179 1.84 210 1.84 201 2.05 172 2.05 205 2.05 176 2.05 72 2.94 68 2.94
71 0.672 0.833 0.211- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.839 0.000 0.627- 183 1.84 214 1.84 201 2.05 172 2.05 70 2.94
73 0.100 0.261 0.567- 1 1.84 6 2.05 8 2.05
74 0.267 0.239 0.270- 2 1.84 31 2.05 29 2.05
75 0.078 0.094 0.270- 18 1.84 7 2.05 5 2.05
76 0.245 0.073 0.567- 25 1.84 22 2.05 24 2.05
77 0.100 0.261 0.449- 3 1.84 4 2.05 6 2.05
78 0.267 0.239 0.389- 4 1.84 27 2.05 29 2.05
79 0.078 0.094 0.389- 20 1.84 5 2.05 3 2.05
80 0.245 0.073 0.449- 27 1.84 20 2.05 22 2.05
81 0.100 0.261 0.330- 5 1.84 4 2.05 2 2.05
82 0.267 0.239 0.508- 6 1.84 25 2.05 27 2.05
83 0.078 0.094 0.508- 22 1.84 1 2.05 3 2.05
84 0.245 0.073 0.330- 29 1.84 20 2.05 18 2.05
85 0.100 0.261 0.211- 7 1.84 2 2.05
86 0.267 0.239 0.627- 8 1.84 25 2.05
87 0.078 0.094 0.627- 24 1.84 1 2.05
88 0.245 0.073 0.211- 31 1.84 18 2.05
89 0.100 0.594 0.567- 9 1.84 14 2.05 16 2.05
90 0.267 0.573 0.270- 10 1.84 39 2.05 37 2.05
91 0.078 0.427 0.270- 2 1.84 15 2.05 13 2.05
92 0.245 0.406 0.567- 33 1.84 6 2.05 8 2.05
93 0.100 0.594 0.449- 11 1.84 12 2.05 14 2.05
94 0.267 0.573 0.389- 12 1.84 35 2.05 37 2.05
95 0.078 0.427 0.389- 4 1.84 11 2.05 13 2.05
96 0.245 0.406 0.449- 35 1.84 4 2.05 6 2.05
97 0.100 0.594 0.330- 13 1.84 12 2.05 10 2.05
98 0.267 0.573 0.508- 14 1.84 33 2.05 35 2.05
99 0.078 0.427 0.508- 6 1.84 9 2.05 11 2.05
100 0.245 0.406 0.330- 37 1.84 4 2.05 2 2.05
101 0.100 0.594 0.211- 15 1.84 10 2.05
102 0.267 0.573 0.627- 16 1.84 33 2.05
103 0.078 0.427 0.627- 8 1.84 9 2.05
104 0.245 0.406 0.211- 39 1.84 2 2.05
105 0.100 0.927 0.567- 17 1.84 22 2.05 24 2.05
106 0.267 0.906 0.270- 18 1.84 47 2.05 45 2.05
107 0.078 0.761 0.270- 10 1.84 23 2.05 21 2.05
108 0.245 0.739 0.567- 41 1.84 14 2.05 16 2.05
109 0.100 0.927 0.449- 19 1.84 20 2.05 22 2.05
110 0.267 0.906 0.389- 20 1.84 43 2.05 45 2.05
111 0.078 0.761 0.389- 12 1.84 19 2.05 21 2.05
112 0.245 0.739 0.449- 43 1.84 12 2.05 14 2.05
113 0.100 0.927 0.330- 21 1.84 20 2.05 18 2.05
114 0.267 0.906 0.508- 22 1.84 41 2.05 43 2.05
115 0.078 0.761 0.508- 14 1.84 17 2.05 19 2.05
116 0.245 0.739 0.330- 45 1.84 12 2.05 10 2.05
117 0.100 0.927 0.211- 23 1.84 18 2.05
118 0.267 0.906 0.627- 24 1.84 41 2.05
119 0.078 0.761 0.627- 16 1.84 17 2.05
120 0.245 0.739 0.211- 47 1.84 10 2.05
121 0.433 0.261 0.567- 25 1.84 30 2.05 32 2.05
122 0.600 0.239 0.270- 26 1.84 55 2.05 53 2.05
123 0.412 0.094 0.270- 42 1.84 31 2.05 29 2.05
124 0.578 0.073 0.567- 49 1.84 46 2.05 48 2.05
125 0.433 0.261 0.449- 27 1.84 28 2.05 30 2.05
126 0.600 0.239 0.389- 28 1.84 51 2.05 53 2.05
127 0.412 0.094 0.389- 44 1.84 29 2.05 27 2.05
128 0.578 0.073 0.449- 51 1.84 44 2.05 46 2.05
129 0.433 0.261 0.330- 29 1.84 28 2.05 26 2.05
130 0.600 0.239 0.508- 30 1.84 49 2.05 51 2.05
131 0.412 0.094 0.508- 46 1.84 25 2.05 27 2.05
132 0.578 0.073 0.330- 53 1.84 44 2.05 42 2.05
133 0.433 0.261 0.211- 31 1.84 26 2.05
134 0.600 0.239 0.627- 32 1.84 49 2.05
135 0.412 0.094 0.627- 48 1.84 25 2.05
136 0.578 0.073 0.211- 55 1.84 42 2.05
137 0.433 0.594 0.567- 33 1.84 38 2.05 40 2.05
138 0.600 0.573 0.270- 34 1.84 63 2.05 61 2.05
139 0.412 0.427 0.270- 26 1.84 39 2.05 37 2.05
140 0.578 0.406 0.567- 57 1.84 30 2.05 32 2.05
141 0.433 0.594 0.449- 35 1.84 36 2.05 38 2.05
142 0.600 0.573 0.389- 36 1.84 59 2.05 61 2.05
143 0.412 0.427 0.389- 28 1.84 35 2.05 37 2.05
144 0.578 0.406 0.449- 59 1.84 28 2.05 30 2.05
145 0.433 0.594 0.330- 37 1.84 36 2.05 34 2.05
146 0.600 0.573 0.508- 38 1.84 57 2.05 59 2.05
147 0.412 0.427 0.508- 30 1.84 33 2.05 35 2.05
148 0.578 0.406 0.330- 61 1.84 28 2.05 26 2.05
149 0.433 0.594 0.211- 39 1.84 34 2.05
150 0.600 0.573 0.627- 40 1.84 57 2.05
151 0.412 0.427 0.627- 32 1.84 33 2.05
152 0.578 0.406 0.211- 63 1.84 26 2.05
153 0.433 0.927 0.567- 41 1.84 46 2.05 48 2.05
154 0.600 0.906 0.270- 42 1.84 71 2.05 69 2.05
155 0.412 0.761 0.270- 34 1.84 47 2.05 45 2.05
156 0.578 0.739 0.567- 65 1.84 38 2.05 40 2.05
157 0.433 0.927 0.449- 43 1.84 44 2.05 46 2.05
158 0.600 0.906 0.389- 44 1.84 67 2.05 69 2.05
159 0.412 0.761 0.389- 36 1.84 43 2.05 45 2.05
160 0.578 0.739 0.449- 67 1.84 36 2.05 38 2.05
161 0.433 0.927 0.330- 45 1.84 44 2.05 42 2.05
162 0.600 0.906 0.508- 46 1.84 65 2.05 67 2.05
163 0.412 0.761 0.508- 38 1.84 41 2.05 43 2.05
164 0.578 0.739 0.330- 69 1.84 36 2.05 34 2.05
165 0.433 0.927 0.211- 47 1.84 42 2.05
166 0.600 0.906 0.627- 48 1.84 65 2.05
167 0.412 0.761 0.627- 40 1.84 41 2.05
168 0.578 0.739 0.211- 71 1.84 34 2.05
169 0.767 0.261 0.567- 49 1.84 54 2.05 56 2.05
170 0.933 0.239 0.270- 50 1.84 7 2.05 5 2.05
171 0.745 0.094 0.270- 66 1.84 55 2.05 53 2.05
172 0.912 0.073 0.567- 1 1.84 70 2.05 72 2.05
173 0.767 0.261 0.449- 51 1.84 52 2.05 54 2.05
174 0.933 0.239 0.389- 52 1.84 5 2.05 3 2.05
175 0.745 0.094 0.389- 68 1.84 53 2.05 51 2.05
176 0.912 0.073 0.449- 3 1.84 68 2.05 70 2.05
177 0.767 0.261 0.330- 53 1.84 52 2.05 50 2.05
178 0.933 0.239 0.508- 54 1.84 1 2.05 3 2.05
179 0.745 0.094 0.508- 70 1.84 49 2.05 51 2.05
180 0.912 0.073 0.330- 5 1.84 68 2.05 66 2.05
181 0.767 0.261 0.211- 55 1.84 50 2.05
182 0.933 0.239 0.627- 56 1.84 1 2.05
183 0.745 0.094 0.627- 72 1.84 49 2.05
184 0.912 0.073 0.211- 7 1.84 66 2.05
185 0.767 0.594 0.567- 57 1.84 62 2.05 64 2.05
186 0.933 0.573 0.270- 58 1.84 15 2.05 13 2.05
187 0.745 0.427 0.270- 50 1.84 63 2.05 61 2.05
188 0.912 0.406 0.567- 9 1.84 54 2.05 56 2.05
189 0.767 0.594 0.449- 59 1.84 60 2.05 62 2.05
190 0.933 0.573 0.389- 60 1.84 13 2.05 11 2.05
191 0.745 0.427 0.389- 52 1.84 59 2.05 61 2.05
192 0.912 0.406 0.449- 11 1.84 52 2.05 54 2.05
193 0.767 0.594 0.330- 61 1.84 60 2.05 58 2.05
194 0.933 0.573 0.508- 62 1.84 9 2.05 11 2.05
195 0.745 0.427 0.508- 54 1.84 57 2.05 59 2.05
196 0.912 0.406 0.330- 13 1.84 52 2.05 50 2.05
197 0.767 0.594 0.211- 63 1.84 58 2.05
198 0.933 0.573 0.627- 64 1.84 9 2.05
199 0.745 0.427 0.627- 56 1.84 57 2.05
200 0.912 0.406 0.211- 15 1.84 50 2.05
201 0.767 0.927 0.567- 65 1.84 70 2.05 72 2.05
202 0.933 0.906 0.270- 66 1.84 23 2.05 21 2.05
203 0.745 0.761 0.270- 58 1.84 71 2.05 69 2.05
204 0.912 0.739 0.567- 17 1.84 62 2.05 64 2.05
205 0.767 0.927 0.449- 67 1.84 68 2.05 70 2.05
206 0.933 0.906 0.389- 68 1.84 21 2.05 19 2.05
207 0.745 0.761 0.389- 60 1.84 67 2.05 69 2.05
208 0.912 0.739 0.449- 19 1.84 60 2.05 62 2.05
209 0.767 0.927 0.330- 69 1.84 68 2.05 66 2.05
210 0.933 0.906 0.508- 70 1.84 17 2.05 19 2.05
211 0.745 0.761 0.508- 62 1.84 65 2.05 67 2.05
212 0.912 0.739 0.330- 21 1.84 60 2.05 58 2.05
213 0.767 0.927 0.211- 71 1.84 66 2.05
214 0.933 0.906 0.627- 72 1.84 17 2.05
215 0.745 0.761 0.627- 64 1.84 65 2.05
216 0.912 0.739 0.211- 23 1.84 58 2.05
217 0.498 0.632 0.714- 240 0.96 218 2.19 40 2.22
218 0.471 0.648 0.801- 219 1.77 222 1.88 220 1.88 221 1.89 217 2.19
219 0.585 0.639 0.769- 223 1.46 224 1.46 218 1.77
220 0.398 0.538 0.784- 226 1.10 225 1.10 227 1.10 218 1.88
221 0.485 0.657 0.877- 229 1.10 228 1.10 230 1.10 218 1.89
222 0.408 0.759 0.775- 232 1.10 233 1.10 231 1.10 218 1.88
223 0.649 0.722 0.770- 236 1.10 235 1.10 234 1.11 219 1.46
224 0.639 0.548 0.773- 237 1.10 238 1.10 239 1.11 219 1.46
225 0.393 0.529 0.739- 220 1.10
226 0.428 0.471 0.801- 220 1.10
227 0.324 0.546 0.800- 220 1.10
228 0.521 0.592 0.894- 221 1.10
229 0.527 0.720 0.889- 221 1.10
230 0.414 0.662 0.897- 221 1.10
231 0.337 0.766 0.795- 222 1.10
232 0.448 0.826 0.784- 222 1.10
233 0.397 0.754 0.731- 222 1.10
234 0.693 0.727 0.807- 223 1.11
235 0.701 0.717 0.736- 223 1.10
236 0.609 0.789 0.765- 223 1.10
237 0.589 0.486 0.771- 224 1.10
238 0.691 0.542 0.740- 224 1.10
239 0.680 0.543 0.812- 224 1.11
240 0.566 0.628 0.705- 217 0.96
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)
0.005807230 0.166666660 0.567380050
0.172473900 0.333333330 0.270424830
0.005807230 0.166666660 0.448597960
0.172473900 0.333333330 0.389206920
0.005807230 0.166666660 0.329815880
0.172473900 0.333333330 0.507989010
0.005807230 0.166666660 0.211033790
0.172473900 0.333333330 0.626771100
0.005807230 0.500000000 0.567380050
0.172473900 0.666666660 0.270424830
0.005807230 0.500000000 0.448597960
0.172473900 0.666666660 0.389206920
0.005807230 0.500000000 0.329815880
0.172473900 0.666666660 0.507989010
0.005807230 0.500000000 0.211033790
0.172473900 0.666666660 0.626771100
0.005807230 0.833333330 0.567380050
0.172473900 0.000000000 0.270424830
0.005807230 0.833333330 0.448597960
0.172473900 0.000000000 0.389206920
0.005807230 0.833333330 0.329815880
0.172473900 0.000000000 0.507989010
0.005807230 0.833333330 0.211033790
0.172473900 0.000000000 0.626771100
0.339140560 0.166666660 0.567380050
0.505807230 0.333333330 0.270424830
0.339140560 0.166666660 0.448597960
0.505807230 0.333333330 0.389206920
0.339140560 0.166666660 0.329815880
0.505807230 0.333333330 0.507989010
0.339140560 0.166666660 0.211033790
0.505807230 0.333333330 0.626771100
0.339140560 0.500000000 0.567380050
0.505807230 0.666666660 0.270424830
0.339140560 0.500000000 0.448597960
0.505807230 0.666666660 0.389206920
0.339140560 0.500000000 0.329815880
0.505807230 0.666666660 0.507989010
0.339140560 0.500000000 0.211033790
0.505807230 0.666666660 0.626771100
0.339140560 0.833333330 0.567380050
0.505807230 0.000000000 0.270424830
0.339140560 0.833333330 0.448597960
0.505807230 0.000000000 0.389206920
0.339140560 0.833333330 0.329815880
0.505807230 0.000000000 0.507989010
0.339140560 0.833333330 0.211033790
0.505807230 0.000000000 0.626771100
0.672473900 0.166666660 0.567380050
0.839140560 0.333333330 0.270424830
0.672473900 0.166666660 0.448597960
0.839140560 0.333333330 0.389206920
0.672473900 0.166666660 0.329815880
0.839140560 0.333333330 0.507989010
0.672473900 0.166666660 0.211033790
0.839140560 0.333333330 0.626771100
0.672473900 0.500000000 0.567380050
0.839140560 0.666666660 0.270424830
0.672473900 0.500000000 0.448597960
0.839140560 0.666666660 0.389206920
0.672473900 0.500000000 0.329815880
0.839140560 0.666666660 0.507989010
0.672473900 0.500000000 0.211033790
0.839140560 0.666666660 0.626771100
0.672473900 0.833333330 0.567380050
0.839140560 0.000000000 0.270424830
0.672473900 0.833333330 0.448597960
0.839140560 0.000000000 0.389206920
0.672473900 0.833333330 0.329815880
0.839140560 0.000000000 0.507989010
0.672473900 0.833333330 0.211033790
0.839140560 0.000000000 0.626771100
0.099840560 0.260700000 0.567380050
0.266507230 0.239300000 0.270424830
0.078440560 0.094033330 0.270424830
0.245107230 0.072633330 0.567380050
0.099840560 0.260700000 0.448597960
0.266507230 0.239300000 0.389206920
0.078440560 0.094033330 0.389206920
0.245107230 0.072633330 0.448597960
0.099840560 0.260700000 0.329815880
0.266507230 0.239300000 0.507989010
0.078440560 0.094033330 0.507989010
0.245107230 0.072633330 0.329815880
0.099840560 0.260700000 0.211033790
0.266507230 0.239300000 0.626771100
0.078440560 0.094033330 0.626771100
0.245107230 0.072633330 0.211033790
0.099840560 0.594033330 0.567380050
0.266507230 0.572633330 0.270424830
0.078440560 0.427366660 0.270424830
0.245107230 0.405966660 0.567380050
0.099840560 0.594033330 0.448597960
0.266507230 0.572633330 0.389206920
0.078440560 0.427366660 0.389206920
0.245107230 0.405966660 0.448597960
0.099840560 0.594033330 0.329815880
0.266507230 0.572633330 0.507989010
0.078440560 0.427366660 0.507989010
0.245107230 0.405966660 0.329815880
0.099840560 0.594033330 0.211033790
0.266507230 0.572633330 0.626771100
0.078440560 0.427366660 0.626771100
0.245107230 0.405966660 0.211033790
0.099840560 0.927366660 0.567380050
0.266507230 0.905966660 0.270424830
0.078440560 0.760700000 0.270424830
0.245107230 0.739300000 0.567380050
0.099840560 0.927366660 0.448597960
0.266507230 0.905966660 0.389206920
0.078440560 0.760700000 0.389206920
0.245107230 0.739300000 0.448597960
0.099840560 0.927366660 0.329815880
0.266507230 0.905966660 0.507989010
0.078440560 0.760700000 0.507989010
0.245107230 0.739300000 0.329815880
0.099840560 0.927366660 0.211033790
0.266507230 0.905966660 0.626771100
0.078440560 0.760700000 0.626771100
0.245107230 0.739300000 0.211033790
0.433173900 0.260700000 0.567380050
0.599840560 0.239300000 0.270424830
0.411773900 0.094033330 0.270424830
0.578440560 0.072633330 0.567380050
0.433173900 0.260700000 0.448597960
0.599840560 0.239300000 0.389206920
0.411773900 0.094033330 0.389206920
0.578440560 0.072633330 0.448597960
0.433173900 0.260700000 0.329815880
0.599840560 0.239300000 0.507989010
0.411773900 0.094033330 0.507989010
0.578440560 0.072633330 0.329815880
0.433173900 0.260700000 0.211033790
0.599840560 0.239300000 0.626771100
0.411773900 0.094033330 0.626771100
0.578440560 0.072633330 0.211033790
0.433173900 0.594033330 0.567380050
0.599840560 0.572633330 0.270424830
0.411773900 0.427366660 0.270424830
0.578440560 0.405966660 0.567380050
0.433173900 0.594033330 0.448597960
0.599840560 0.572633330 0.389206920
0.411773900 0.427366660 0.389206920
0.578440560 0.405966660 0.448597960
0.433173900 0.594033330 0.329815880
0.599840560 0.572633330 0.507989010
0.411773900 0.427366660 0.507989010
0.578440560 0.405966660 0.329815880
0.433173900 0.594033330 0.211033790
0.599840560 0.572633330 0.626771100
0.411773900 0.427366660 0.626771100
0.578440560 0.405966660 0.211033790
0.433173900 0.927366660 0.567380050
0.599840560 0.905966660 0.270424830
0.411773900 0.760700000 0.270424830
0.578440560 0.739300000 0.567380050
0.433173900 0.927366660 0.448597960
0.599840560 0.905966660 0.389206920
0.411773900 0.760700000 0.389206920
0.578440560 0.739300000 0.448597960
0.433173900 0.927366660 0.329815880
0.599840560 0.905966660 0.507989010
0.411773900 0.760700000 0.507989010
0.578440560 0.739300000 0.329815880
0.433173900 0.927366660 0.211033790
0.599840560 0.905966660 0.626771100
0.411773900 0.760700000 0.626771100
0.578440560 0.739300000 0.211033790
0.766507230 0.260700000 0.567380050
0.933173900 0.239300000 0.270424830
0.745107230 0.094033330 0.270424830
0.911773900 0.072633330 0.567380050
0.766507230 0.260700000 0.448597960
0.933173900 0.239300000 0.389206920
0.745107230 0.094033330 0.389206920
0.911773900 0.072633330 0.448597960
0.766507230 0.260700000 0.329815880
0.933173900 0.239300000 0.507989010
0.745107230 0.094033330 0.507989010
0.911773900 0.072633330 0.329815880
0.766507230 0.260700000 0.211033790
0.933173900 0.239300000 0.626771100
0.745107230 0.094033330 0.626771100
0.911773900 0.072633330 0.211033790
0.766507230 0.594033330 0.567380050
0.933173900 0.572633330 0.270424830
0.745107230 0.427366660 0.270424830
0.911773900 0.405966660 0.567380050
0.766507230 0.594033330 0.448597960
0.933173900 0.572633330 0.389206920
0.745107230 0.427366660 0.389206920
0.911773900 0.405966660 0.448597960
0.766507230 0.594033330 0.329815880
0.933173900 0.572633330 0.507989010
0.745107230 0.427366660 0.507989010
0.911773900 0.405966660 0.329815880
0.766507230 0.594033330 0.211033790
0.933173900 0.572633330 0.626771100
0.745107230 0.427366660 0.626771100
0.911773900 0.405966660 0.211033790
0.766507230 0.927366660 0.567380050
0.933173900 0.905966660 0.270424830
0.745107230 0.760700000 0.270424830
0.911773900 0.739300000 0.567380050
0.766507230 0.927366660 0.448597960
0.933173900 0.905966660 0.389206920
0.745107230 0.760700000 0.389206920
0.911773900 0.739300000 0.448597960
0.766507230 0.927366660 0.329815880
0.933173900 0.905966660 0.507989010
0.745107230 0.760700000 0.507989010
0.911773900 0.739300000 0.329815880
0.766507230 0.927366660 0.211033790
0.933173900 0.905966660 0.626771100
0.745107230 0.760700000 0.626771100
0.911773900 0.739300000 0.211033790
0.498100310 0.632402280 0.714261730
0.471017020 0.648108740 0.801057280
0.584711340 0.638565930 0.768876260
0.398118380 0.537827260 0.783606700
0.484604210 0.656670560 0.876973580
0.408382530 0.759327630 0.775129230
0.649492850 0.721707460 0.769516160
0.638515510 0.548219480 0.773320850
0.393305070 0.529406020 0.739495400
0.428043140 0.471012910 0.800956670
0.324329670 0.545846790 0.799753780
0.520891860 0.592321190 0.893567540
0.527213230 0.720435550 0.888870550
0.413531710 0.662478450 0.896785540
0.337023880 0.765843700 0.794586830
0.448107380 0.826387510 0.784010460
0.397209610 0.754339370 0.731198680
0.692571960 0.726601940 0.807301590
0.701007630 0.717296880 0.735530350
0.608622540 0.789315500 0.764939540
0.589458840 0.485923640 0.770900600
0.690531410 0.541910200 0.739673100
0.680141550 0.542767540 0.811586000
0.565522030 0.627804940 0.705474110
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
----------------------------------------------------------------------------------------
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 = Si(CH3)3-DMA awat from TiO2 surface sing
POSCAR = Si(CH3)3-DMA awat from TiO2 surface sing
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 = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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 = 0.0010 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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
using selective dynamics as specified on POSCAR
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)
0.00580723 0.16666666 0.56738005
0.17247390 0.33333333 0.27042483
0.00580723 0.16666666 0.44859796
0.17247390 0.33333333 0.38920692
0.00580723 0.16666666 0.32981588
0.17247390 0.33333333 0.50798901
0.00580723 0.16666666 0.21103379
0.17247390 0.33333333 0.62677110
0.00580723 0.50000000 0.56738005
0.17247390 0.66666666 0.27042483
0.00580723 0.50000000 0.44859796
0.17247390 0.66666666 0.38920692
0.00580723 0.50000000 0.32981588
0.17247390 0.66666666 0.50798901
0.00580723 0.50000000 0.21103379
0.17247390 0.66666666 0.62677110
0.00580723 0.83333333 0.56738005
0.17247390 0.00000000 0.27042483
0.00580723 0.83333333 0.44859796
0.17247390 0.00000000 0.38920692
0.00580723 0.83333333 0.32981588
0.17247390 0.00000000 0.50798901
0.00580723 0.83333333 0.21103379
0.17247390 0.00000000 0.62677110
0.33914056 0.16666666 0.56738005
0.50580723 0.33333333 0.27042483
0.33914056 0.16666666 0.44859796
0.50580723 0.33333333 0.38920692
0.33914056 0.16666666 0.32981588
0.50580723 0.33333333 0.50798901
0.33914056 0.16666666 0.21103379
0.50580723 0.33333333 0.62677110
0.33914056 0.50000000 0.56738005
0.50580723 0.66666666 0.27042483
0.33914056 0.50000000 0.44859796
0.50580723 0.66666666 0.38920692
0.33914056 0.50000000 0.32981588
0.50580723 0.66666666 0.50798901
0.33914056 0.50000000 0.21103379
0.50580723 0.66666666 0.62677110
0.33914056 0.83333333 0.56738005
0.50580723 0.00000000 0.27042483
0.33914056 0.83333333 0.44859796
0.50580723 0.00000000 0.38920692
0.33914056 0.83333333 0.32981588
0.50580723 0.00000000 0.50798901
0.33914056 0.83333333 0.21103379
0.50580723 0.00000000 0.62677110
0.67247390 0.16666666 0.56738005
0.83914056 0.33333333 0.27042483
0.67247390 0.16666666 0.44859796
0.83914056 0.33333333 0.38920692
0.67247390 0.16666666 0.32981588
0.83914056 0.33333333 0.50798901
0.67247390 0.16666666 0.21103379
0.83914056 0.33333333 0.62677110
0.67247390 0.50000000 0.56738005
0.83914056 0.66666666 0.27042483
0.67247390 0.50000000 0.44859796
0.83914056 0.66666666 0.38920692
0.67247390 0.50000000 0.32981588
0.83914056 0.66666666 0.50798901
0.67247390 0.50000000 0.21103379
0.83914056 0.66666666 0.62677110
0.67247390 0.83333333 0.56738005
0.83914056 0.00000000 0.27042483
0.67247390 0.83333333 0.44859796
0.83914056 0.00000000 0.38920692
0.67247390 0.83333333 0.32981588
0.83914056 0.00000000 0.50798901
0.67247390 0.83333333 0.21103379
0.83914056 0.00000000 0.62677110
0.09984056 0.26070000 0.56738005
0.26650723 0.23930000 0.27042483
0.07844056 0.09403333 0.27042483
0.24510723 0.07263333 0.56738005
0.09984056 0.26070000 0.44859796
0.26650723 0.23930000 0.38920692
0.07844056 0.09403333 0.38920692
0.24510723 0.07263333 0.44859796
0.09984056 0.26070000 0.32981588
0.26650723 0.23930000 0.50798901
0.07844056 0.09403333 0.50798901
0.24510723 0.07263333 0.32981588
0.09984056 0.26070000 0.21103379
0.26650723 0.23930000 0.62677110
0.07844056 0.09403333 0.62677110
0.24510723 0.07263333 0.21103379
0.09984056 0.59403333 0.56738005
0.26650723 0.57263333 0.27042483
0.07844056 0.42736666 0.27042483
0.24510723 0.40596666 0.56738005
0.09984056 0.59403333 0.44859796
0.26650723 0.57263333 0.38920692
0.07844056 0.42736666 0.38920692
0.24510723 0.40596666 0.44859796
0.09984056 0.59403333 0.32981588
0.26650723 0.57263333 0.50798901
0.07844056 0.42736666 0.50798901
0.24510723 0.40596666 0.32981588
0.09984056 0.59403333 0.21103379
0.26650723 0.57263333 0.62677110
0.07844056 0.42736666 0.62677110
0.24510723 0.40596666 0.21103379
0.09984056 0.92736666 0.56738005
0.26650723 0.90596666 0.27042483
0.07844056 0.76070000 0.27042483
0.24510723 0.73930000 0.56738005
0.09984056 0.92736666 0.44859796
0.26650723 0.90596666 0.38920692
0.07844056 0.76070000 0.38920692
0.24510723 0.73930000 0.44859796
0.09984056 0.92736666 0.32981588
0.26650723 0.90596666 0.50798901
0.07844056 0.76070000 0.50798901
0.24510723 0.73930000 0.32981588
0.09984056 0.92736666 0.21103379
0.26650723 0.90596666 0.62677110
0.07844056 0.76070000 0.62677110
0.24510723 0.73930000 0.21103379
0.43317390 0.26070000 0.56738005
0.59984056 0.23930000 0.27042483
0.41177390 0.09403333 0.27042483
0.57844056 0.07263333 0.56738005
0.43317390 0.26070000 0.44859796
0.59984056 0.23930000 0.38920692
0.41177390 0.09403333 0.38920692
0.57844056 0.07263333 0.44859796
0.43317390 0.26070000 0.32981588
0.59984056 0.23930000 0.50798901
0.41177390 0.09403333 0.50798901
0.57844056 0.07263333 0.32981588
0.43317390 0.26070000 0.21103379
0.59984056 0.23930000 0.62677110
0.41177390 0.09403333 0.62677110
0.57844056 0.07263333 0.21103379
0.43317390 0.59403333 0.56738005
0.59984056 0.57263333 0.27042483
0.41177390 0.42736666 0.27042483
0.57844056 0.40596666 0.56738005
0.43317390 0.59403333 0.44859796
0.59984056 0.57263333 0.38920692
0.41177390 0.42736666 0.38920692
0.57844056 0.40596666 0.44859796
0.43317390 0.59403333 0.32981588
0.59984056 0.57263333 0.50798901
0.41177390 0.42736666 0.50798901
0.57844056 0.40596666 0.32981588
0.43317390 0.59403333 0.21103379
0.59984056 0.57263333 0.62677110
0.41177390 0.42736666 0.62677110
0.57844056 0.40596666 0.21103379
0.43317390 0.92736666 0.56738005
0.59984056 0.90596666 0.27042483
0.41177390 0.76070000 0.27042483
0.57844056 0.73930000 0.56738005
0.43317390 0.92736666 0.44859796
0.59984056 0.90596666 0.38920692
0.41177390 0.76070000 0.38920692
0.57844056 0.73930000 0.44859796
0.43317390 0.92736666 0.32981588
0.59984056 0.90596666 0.50798901
0.41177390 0.76070000 0.50798901
0.57844056 0.73930000 0.32981588
0.43317390 0.92736666 0.21103379
0.59984056 0.90596666 0.62677110
0.41177390 0.76070000 0.62677110
0.57844056 0.73930000 0.21103379
0.76650723 0.26070000 0.56738005
0.93317390 0.23930000 0.27042483
0.74510723 0.09403333 0.27042483
0.91177390 0.07263333 0.56738005
0.76650723 0.26070000 0.44859796
0.93317390 0.23930000 0.38920692
0.74510723 0.09403333 0.38920692
0.91177390 0.07263333 0.44859796
0.76650723 0.26070000 0.32981588
0.93317390 0.23930000 0.50798901
0.74510723 0.09403333 0.50798901
0.91177390 0.07263333 0.32981588
0.76650723 0.26070000 0.21103379
0.93317390 0.23930000 0.62677110
0.74510723 0.09403333 0.62677110
0.91177390 0.07263333 0.21103379
0.76650723 0.59403333 0.56738005
0.93317390 0.57263333 0.27042483
0.74510723 0.42736666 0.27042483
0.91177390 0.40596666 0.56738005
0.76650723 0.59403333 0.44859796
0.93317390 0.57263333 0.38920692
0.74510723 0.42736666 0.38920692
0.91177390 0.40596666 0.44859796
0.76650723 0.59403333 0.32981588
0.93317390 0.57263333 0.50798901
0.74510723 0.42736666 0.50798901
0.91177390 0.40596666 0.32981588
0.76650723 0.59403333 0.21103379
0.93317390 0.57263333 0.62677110
0.74510723 0.42736666 0.62677110
0.91177390 0.40596666 0.21103379
0.76650723 0.92736666 0.56738005
0.93317390 0.90596666 0.27042483
0.74510723 0.76070000 0.27042483
0.91177390 0.73930000 0.56738005
0.76650723 0.92736666 0.44859796
0.93317390 0.90596666 0.38920692
0.74510723 0.76070000 0.38920692
0.91177390 0.73930000 0.44859796
0.76650723 0.92736666 0.32981588
0.93317390 0.90596666 0.50798901
0.74510723 0.76070000 0.50798901
0.91177390 0.73930000 0.32981588
0.76650723 0.92736666 0.21103379
0.93317390 0.90596666 0.62677110
0.74510723 0.76070000 0.62677110
0.91177390 0.73930000 0.21103379
0.49810031 0.63240228 0.71426173
0.47101702 0.64810874 0.80105728
0.58471134 0.63856593 0.76887626
0.39811838 0.53782726 0.78360670
0.48460421 0.65667056 0.87697358
0.40838253 0.75932763 0.77512923
0.64949285 0.72170746 0.76951616
0.63851551 0.54821948 0.77332085
0.39330507 0.52940602 0.73949540
0.42804314 0.47101291 0.80095667
0.32432967 0.54584679 0.79975378
0.52089186 0.59232119 0.89356754
0.52721323 0.72043555 0.88887055
0.41353171 0.66247845 0.89678554
0.33702388 0.76584370 0.79458683
0.44810738 0.82638751 0.78401046
0.39720961 0.75433937 0.73119868
0.69257196 0.72660194 0.80730159
0.70100763 0.71729688 0.73553035
0.60862254 0.78931550 0.76493954
0.58945884 0.48592364 0.77090060
0.69053141 0.54191020 0.73967310
0.68014155 0.54276754 0.81158600
0.56552203 0.62780494 0.70547411
position of ions in cartesian coordinates (Angst):
0.08034500 2.30588991 14.05284638
2.38623505 4.61177995 6.69787137
0.08034500 2.30588991 11.11085633
2.38623505 4.61177995 9.63986143
0.08034500 2.30588991 8.16886652
2.38623505 4.61177995 12.58185148
0.08034500 2.30588991 5.22687647
2.38623505 4.61177995 15.52384153
0.08034500 6.91767000 14.05284638
2.38623505 9.22355991 6.69787137
0.08034500 6.91767000 11.11085633
2.38623505 9.22355991 9.63986143
0.08034500 6.91767000 8.16886652
2.38623505 9.22355991 12.58185148
0.08034500 6.91767000 5.22687647
2.38623505 9.22355991 15.52384153
0.08034500 11.52944995 14.05284638
2.38623505 0.00000000 6.69787137
0.08034500 11.52944995 11.11085633
2.38623505 0.00000000 9.63986143
0.08034500 11.52944995 8.16886652
2.38623505 0.00000000 12.58185148
0.08034500 11.52944995 5.22687647
2.38623505 0.00000000 15.52384153
4.69212496 2.30588991 14.05284638
6.99801500 4.61177995 6.69787137
4.69212496 2.30588991 11.11085633
6.99801500 4.61177995 9.63986143
4.69212496 2.30588991 8.16886652
6.99801500 4.61177995 12.58185148
4.69212496 2.30588991 5.22687647
6.99801500 4.61177995 15.52384153
4.69212496 6.91767000 14.05284638
6.99801500 9.22355991 6.69787137
4.69212496 6.91767000 11.11085633
6.99801500 9.22355991 9.63986143
4.69212496 6.91767000 8.16886652
6.99801500 9.22355991 12.58185148
4.69212496 6.91767000 5.22687647
6.99801500 9.22355991 15.52384153
4.69212496 11.52944995 14.05284638
6.99801500 0.00000000 6.69787137
4.69212496 11.52944995 11.11085633
6.99801500 0.00000000 9.63986143
4.69212496 11.52944995 8.16886652
6.99801500 0.00000000 12.58185148
4.69212496 11.52944995 5.22687647
6.99801500 0.00000000 15.52384153
9.30390505 2.30588991 14.05284638
11.60979496 4.61177995 6.69787137
9.30390505 2.30588991 11.11085633
11.60979496 4.61177995 9.63986143
9.30390505 2.30588991 8.16886652
11.60979496 4.61177995 12.58185148
9.30390505 2.30588991 5.22687647
11.60979496 4.61177995 15.52384153
9.30390505 6.91767000 14.05284638
11.60979496 9.22355991 6.69787137
9.30390505 6.91767000 11.11085633
11.60979496 9.22355991 9.63986143
9.30390505 6.91767000 8.16886652
11.60979496 9.22355991 12.58185148
9.30390505 6.91767000 5.22687647
11.60979496 9.22355991 15.52384153
9.30390505 11.52944995 14.05284638
11.60979496 0.00000000 6.69787137
9.30390505 11.52944995 11.11085633
11.60979496 0.00000000 9.63986143
9.30390505 11.52944995 8.16886652
11.60979496 0.00000000 12.58185148
9.30390505 11.52944995 5.22687647
11.60979496 0.00000000 15.52384153
1.38132809 3.60687314 14.05284638
3.68721814 3.31079686 6.69787137
1.08525182 1.30098309 6.69787137
3.39114186 1.00490682 14.05284638
1.38132809 3.60687314 11.11085633
3.68721814 3.31079686 9.63986143
1.08525182 1.30098309 9.63986143
3.39114186 1.00490682 11.11085633
1.38132809 3.60687314 8.16886652
3.68721814 3.31079686 12.58185148
1.08525182 1.30098309 12.58185148
3.39114186 1.00490682 8.16886652
1.38132809 3.60687314 5.22687647
3.68721814 3.31079686 15.52384153
1.08525182 1.30098309 15.52384153
3.39114186 1.00490682 5.22687647
1.38132809 8.21865309 14.05284638
3.68721814 7.92257682 6.69787137
1.08525182 5.91276305 6.69787137
3.39114186 5.61668677 14.05284638
1.38132809 8.21865309 11.11085633
3.68721814 7.92257682 9.63986143
1.08525182 5.91276305 9.63986143
3.39114186 5.61668677 11.11085633
1.38132809 8.21865309 8.16886652
3.68721814 7.92257682 12.58185148
1.08525182 5.91276305 12.58185148
3.39114186 5.61668677 8.16886652
1.38132809 8.21865309 5.22687647
3.68721814 7.92257682 15.52384153
1.08525182 5.91276305 15.52384153
3.39114186 5.61668677 5.22687647
1.38132809 12.83043305 14.05284638
3.68721814 12.53435677 6.69787137
1.08525182 10.52454314 6.69787137
3.39114186 10.22846686 14.05284638
1.38132809 12.83043305 11.11085633
3.68721814 12.53435677 9.63986143
1.08525182 10.52454314 9.63986143
3.39114186 10.22846686 11.11085633
1.38132809 12.83043305 8.16886652
3.68721814 12.53435677 12.58185148
1.08525182 10.52454314 12.58185148
3.39114186 10.22846686 8.16886652
1.38132809 12.83043305 5.22687647
3.68721814 12.53435677 15.52384153
1.08525182 10.52454314 15.52384153
3.39114186 10.22846686 5.22687647
5.99310819 3.60687314 14.05284638
8.29899809 3.31079686 6.69787137
5.69703191 1.30098309 6.69787137
8.00292182 1.00490682 14.05284638
5.99310819 3.60687314 11.11085633
8.29899809 3.31079686 9.63986143
5.69703191 1.30098309 9.63986143
8.00292182 1.00490682 11.11085633
5.99310819 3.60687314 8.16886652
8.29899809 3.31079686 12.58185148
5.69703191 1.30098309 12.58185148
8.00292182 1.00490682 8.16886652
5.99310819 3.60687314 5.22687647
8.29899809 3.31079686 15.52384153
5.69703191 1.30098309 15.52384153
8.00292182 1.00490682 5.22687647
5.99310819 8.21865309 14.05284638
8.29899809 7.92257682 6.69787137
5.69703191 5.91276305 6.69787137
8.00292182 5.61668677 14.05284638
5.99310819 8.21865309 11.11085633
8.29899809 7.92257682 9.63986143
5.69703191 5.91276305 9.63986143
8.00292182 5.61668677 11.11085633
5.99310819 8.21865309 8.16886652
8.29899809 7.92257682 12.58185148
5.69703191 5.91276305 12.58185148
8.00292182 5.61668677 8.16886652
5.99310819 8.21865309 5.22687647
8.29899809 7.92257682 15.52384153
5.69703191 5.91276305 15.52384153
8.00292182 5.61668677 5.22687647
5.99310819 12.83043305 14.05284638
8.29899809 12.53435677 6.69787137
5.69703191 10.52454314 6.69787137
8.00292182 10.22846686 14.05284638
5.99310819 12.83043305 11.11085633
8.29899809 12.53435677 9.63986143
5.69703191 10.52454314 9.63986143
8.00292182 10.22846686 11.11085633
5.99310819 12.83043305 8.16886652
8.29899809 12.53435677 12.58185148
5.69703191 10.52454314 12.58185148
8.00292182 10.22846686 8.16886652
5.99310819 12.83043305 5.22687647
8.29899809 12.53435677 15.52384153
5.69703191 10.52454314 15.52384153
8.00292182 10.22846686 5.22687647
10.60488814 3.60687314 14.05284638
12.91077819 3.31079686 6.69787137
10.30881186 1.30098309 6.69787137
12.61470191 1.00490682 14.05284638
10.60488814 3.60687314 11.11085633
12.91077819 3.31079686 9.63986143
10.30881186 1.30098309 9.63986143
12.61470191 1.00490682 11.11085633
10.60488814 3.60687314 8.16886652
12.91077819 3.31079686 12.58185148
10.30881186 1.30098309 12.58185148
12.61470191 1.00490682 8.16886652
10.60488814 3.60687314 5.22687647
12.91077819 3.31079686 15.52384153
10.30881186 1.30098309 15.52384153
12.61470191 1.00490682 5.22687647
10.60488814 8.21865309 14.05284638
12.91077819 7.92257682 6.69787137
10.30881186 5.91276305 6.69787137
12.61470191 5.61668677 14.05284638
10.60488814 8.21865309 11.11085633
12.91077819 7.92257682 9.63986143
10.30881186 5.91276305 9.63986143
12.61470191 5.61668677 11.11085633
10.60488814 8.21865309 8.16886652
12.91077819 7.92257682 12.58185148
10.30881186 5.91276305 12.58185148
12.61470191 5.61668677 8.16886652
10.60488814 8.21865309 5.22687647
12.91077819 7.92257682 15.52384153
10.30881186 5.91276305 15.52384153
12.61470191 5.61668677 5.22687647
10.60488814 12.83043305 14.05284638
12.91077819 12.53435677 6.69787137
10.30881186 10.52454314 6.69787137
12.61470191 10.22846686 14.05284638
10.60488814 12.83043305 11.11085633
12.91077819 12.53435677 9.63986143
10.30881186 10.52454314 9.63986143
12.61470191 10.22846686 11.11085633
10.60488814 12.83043305 8.16886652
12.91077819 12.53435677 12.58185148
10.30881186 10.52454314 12.58185148
12.61470191 10.22846686 8.16886652
10.60488814 12.83043305 5.22687647
12.91077819 12.53435677 15.52384153
10.30881186 10.52454314 15.52384153
12.61470191 10.22846686 5.22687647
6.89138714 8.74950056 17.69080596
6.51668062 8.96680477 19.84055467
8.08968019 8.83477675 19.04349645
5.50810315 7.44102300 19.40833940
6.70466401 9.08526047 21.72084655
5.65011115 10.50555593 19.19836976
8.98595441 9.98506809 19.05934547
8.83407918 7.58480290 19.15357988
5.44150937 7.32451228 18.31579249
5.92212238 6.51662375 19.83806276
4.48721126 7.55197593 19.80826963
7.20671599 8.19496505 22.13184509
7.29417429 9.96747078 22.01551023
5.72135181 9.16561460 22.21154838
4.66283997 10.59570798 19.68029482
6.19971796 11.43335217 19.41833971
5.49553001 10.43654166 18.11029966
9.58196854 10.05278488 19.99521349
9.69867890 9.92404622 18.21758629
8.42049977 10.92044831 18.94599193
8.15536347 6.72291877 19.09363522
9.55373684 7.49751187 18.32019375
9.40998959 7.50937346 20.10132958
7.82418956 8.68589480 17.47315454
--------------------------------------------------------------------------------------------------------
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 631610. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 40152. kBytes
fftplans : 44231. kBytes
grid : 134142. kBytes
one-center: 3732. kBytes
wavefun : 379353. 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 1248 (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) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.2461885E+05 (-0.7835953E+05)
number of electron 1779.0000000 magnetization
augmentation part 1779.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 643700.71518186
-Hartree energ DENC = -804636.80232058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8571.38728951
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = 0.03349448
eigenvalues EBANDS = -6064.48456576
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24618.84907038 eV
energy without entropy = 24618.81557590 energy(sigma->0) = 24618.83790556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) :-0.2235173E+05 (-0.2129983E+05)
number of electron 1779.0000000 magnetization
augmentation part 1779.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 643700.71518186
-Hartree energ DENC = -804636.80232058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8571.38728951
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = 0.03876425
eigenvalues EBANDS = -28416.22480150
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2267.11410440 eV
energy without entropy = 2267.07534016 energy(sigma->0) = 2267.10118299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) :-0.4435880E+04 (-0.4389859E+04)
number of electron 1779.0000000 magnetization
augmentation part 1779.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 643700.71518186
-Hartree energ DENC = -804636.80232058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8571.38728951
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -32852.00939359
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2168.76567089 eV
energy without entropy = -2168.70925193 energy(sigma->0) = -2168.74686457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3088
total energy-change (2. order) :-0.4318652E+03 (-0.4310402E+03)
number of electron 1779.0000000 magnetization
augmentation part 1779.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 643700.71518186
-Hartree energ DENC = -804636.80232058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8571.38728951
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -33283.87457866
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2600.63085596 eV
energy without entropy = -2600.57443700 energy(sigma->0) = -2600.61204964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.5978954E+02 (-0.5977198E+02)
number of electron 1779.0002643 magnetization
augmentation part 362.3353598 magnetization
Broyden mixing:
rms(total) = 0.18947E+02 rms(broyden)= 0.18943E+02
rms(prec ) = 0.19782E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 643700.71518186
-Hartree energ DENC = -804636.80232058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8571.38728951
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -33343.66411921
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2660.42039651 eV
energy without entropy = -2660.36397755 energy(sigma->0) = -2660.40159019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3052
total energy-change (2. order) : 0.6246206E+03 (-0.4442613E+03)
number of electron 1779.0001265 magnetization
augmentation part 380.9463305 magnetization
Broyden mixing:
rms(total) = 0.92833E+01 rms(broyden)= 0.92730E+01
rms(prec ) = 0.97464E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7397
0.7397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 643700.71518186
-Hartree energ DENC = -804886.38555617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8647.17479944
PAW double counting = 163475.37083044 -162591.39008693
entropy T*S EENTRO = -0.26345021
eigenvalues EBANDS = -32266.30350902
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2035.79974982 eV
energy without entropy = -2035.53629961 energy(sigma->0) = -2035.71193308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------