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 2024.07.01 00:47:39
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 0.012 0.168 0.585- 87 1.81 182 1.82 73 1.98 172 2.00 83 2.23 178 2.24 3 3.16 24 3.43
56 3.43
2 0.178 0.335 0.272- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.013 0.166 0.457- 83 1.85 178 1.87 176 1.97 77 1.97 79 2.15 174 2.20 5 3.12 1 3.16
4 0.178 0.335 0.391- 78 1.84 95 1.84 96 1.99 77 1.99 100 2.05 81 2.05 2 2.94 6 3.00
5 0.011 0.168 0.331- 180 1.84 81 1.84 79 2.05 174 2.05 75 2.05 170 2.05 7 2.94 3 3.12
6 0.175 0.332 0.512- 77 1.94 73 1.95 99 1.96 82 1.97 96 2.00 92 2.04 8 2.96 4 3.00
7 0.011 0.168 0.213- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.185 0.337 0.631- 218 1.85 86 1.87 92 1.88 103 1.96 73 2.01 6 2.96 33 3.35 25 3.46
9 0.015 0.507 0.583- 103 1.79 198 1.82 89 1.96 188 2.02 194 2.22 99 2.22 11 3.13 56 3.32
64 3.44
10 0.178 0.668 0.272- 90 1.84 107 1.84 101 2.05 120 2.05 97 2.05 116 2.05 12 2.94
11 0.010 0.500 0.457- 194 1.85 99 1.86 192 1.94 93 2.01 95 2.17 190 2.17 13 3.11 9 3.13
12 0.178 0.668 0.391- 94 1.84 111 1.84 93 1.98 112 1.99 97 2.05 116 2.05 10 2.94 14 2.96
13 0.011 0.501 0.331- 97 1.84 196 1.84 190 2.05 95 2.05 186 2.05 91 2.05 15 2.94 11 3.11
14 0.177 0.666 0.510- 93 1.91 89 1.93 115 1.96 98 1.97 112 1.98 108 2.07 16 2.94 12 2.96
15 0.011 0.501 0.213- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.184 0.679 0.629- 108 1.84 219 1.88 119 1.88 102 1.94 89 2.01 14 2.94 41 3.39 17 3.45
33 3.47
17 0.005 0.831 0.583- 214 1.80 119 1.81 204 1.96 105 2.02 210 2.18 115 2.24 19 3.12 24 3.33
16 3.45 72 3.48
18 0.178 0.001 0.272- 75 1.84 106 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.013 0.836 0.457- 115 1.85 210 1.87 109 1.92 208 2.02 111 2.17 206 2.17 21 3.11 17 3.12
20 0.178 0.001 0.391- 79 1.84 110 1.84 80 1.98 109 1.98 84 2.05 113 2.05 18 2.94 22 2.99
21 0.011 0.835 0.331- 113 1.84 212 1.84 206 2.05 111 2.05 202 2.05 107 2.05 23 2.94 19 3.11
22 0.181 0.002 0.512- 76 1.89 80 1.94 114 1.96 83 1.98 109 2.01 105 2.04 24 2.99 20 2.99
23 0.011 0.835 0.213- 117 1.84 216 1.84 202 2.05 107 2.05 21 2.94
24 0.163 0.990 0.632- 220 1.83 105 1.85 87 1.88 118 1.93 76 2.12 22 2.99 17 3.33 1 3.43
41 3.48
25 0.340 0.160 0.584- 135 1.80 86 1.81 76 1.95 121 2.02 131 2.21 82 2.24 27 3.13 32 3.35
48 3.44 8 3.46
26 0.511 0.335 0.272- 139 1.84 122 1.84 152 2.05 133 2.05 148 2.05 129 2.05 28 2.94
27 0.345 0.168 0.457- 82 1.86 131 1.86 125 1.95 80 1.99 78 2.17 127 2.18 29 3.12 25 3.13
28 0.511 0.335 0.391- 143 1.84 126 1.84 144 1.97 125 1.99 148 2.05 129 2.05 26 2.94 30 2.96
29 0.345 0.168 0.331- 84 1.84 129 1.84 127 2.05 78 2.05 123 2.05 74 2.05 31 2.94 27 3.12
30 0.511 0.334 0.511- 140 1.93 144 1.94 147 1.96 125 1.97 130 1.97 121 2.05 28 2.96 32 2.99
31 0.345 0.168 0.213- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.497 0.324 0.631- 221 1.83 121 1.85 151 1.87 134 1.94 140 2.09 30 2.99 25 3.35 33 3.43
33 0.344 0.502 0.586- 102 1.79 151 1.83 92 1.98 137 2.01 98 2.23 147 2.27 35 3.17 8 3.35
40 3.41 32 3.43 16 3.47
34 0.511 0.668 0.272- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.343 0.500 0.458- 147 1.85 98 1.86 96 1.95 141 2.01 94 2.19 143 2.20 37 3.14 33 3.17
36 0.511 0.668 0.391- 142 1.84 159 1.84 141 1.99 160 1.99 145 2.05 164 2.05 38 2.93 34 2.94
37 0.345 0.501 0.331- 145 1.84 100 1.84 94 2.05 143 2.05 90 2.05 139 2.05 39 2.94 35 3.14
38 0.512 0.668 0.509- 160 1.90 141 1.93 163 1.96 146 1.97 156 2.02 137 2.07 36 2.93 40 2.94
39 0.345 0.501 0.213- 149 1.84 104 1.84 90 2.05 139 2.05 37 2.94
40 0.507 0.672 0.628- 137 1.83 167 1.85 156 1.87 217 1.98 150 2.06 38 2.94 33 3.41 41 3.42
65 3.42
41 0.347 0.843 0.583- 118 1.78 167 1.84 153 1.95 108 2.02 114 2.17 163 2.25 43 3.13 16 3.39
40 3.42 24 3.48
42 0.511 0.001 0.272- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.345 0.832 0.457- 163 1.85 114 1.87 112 1.94 157 2.00 159 2.16 110 2.19 45 3.11 41 3.13
44 0.511 0.001 0.391- 127 1.84 158 1.84 128 1.98 157 1.98 132 2.05 161 2.05 42 2.94 46 2.97
45 0.345 0.835 0.331- 116 1.84 161 1.84 110 2.05 159 2.05 106 2.05 155 2.05 47 2.94 43 3.11
46 0.509 0.999 0.511- 153 1.90 157 1.92 131 1.97 162 1.97 128 2.00 124 2.06 48 2.97 44 2.97
47 0.345 0.835 0.213- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.524 0.014 0.630- 124 1.83 222 1.87 135 1.89 166 1.92 153 2.09 46 2.97 49 3.35 25 3.44
65 3.45
49 0.683 0.175 0.582- 134 1.79 183 1.82 169 1.94 124 2.03 130 2.19 179 2.21 51 3.11 48 3.35
72 3.46
50 0.845 0.335 0.272- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.676 0.166 0.457- 130 1.86 179 1.86 128 1.93 173 2.02 126 2.16 175 2.16 53 3.10 49 3.11
52 0.845 0.335 0.391- 191 1.84 174 1.84 173 1.97 192 1.98 177 2.05 196 2.05 50 2.94 54 2.95
53 0.678 0.168 0.331- 132 1.84 177 1.84 175 2.05 126 2.05 171 2.05 122 2.05 55 2.94 51 3.10
54 0.845 0.330 0.510- 169 1.90 173 1.91 178 1.94 192 1.98 195 2.02 188 2.05 52 2.95 56 2.96
55 0.678 0.168 0.213- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94
56 0.857 0.345 0.629- 188 1.84 182 1.88 223 1.88 199 1.93 169 2.05 54 2.96 9 3.32 1 3.43
57 3.43
57 0.676 0.488 0.578- 199 1.76 140 1.91 150 1.97 195 2.05 185 2.06 146 2.19 59 3.04 64 3.40
56 3.43
58 0.845 0.668 0.272- 186 1.84 203 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.678 0.503 0.456- 146 1.86 195 1.88 189 1.94 144 2.01 142 2.14 191 2.16 57 3.04 61 3.08
60 0.845 0.668 0.391- 190 1.84 207 1.84 208 1.97 189 1.98 193 2.05 212 2.05 58 2.94 62 2.95
61 0.678 0.501 0.331- 193 1.84 148 1.84 142 2.05 191 2.05 138 2.05 187 2.05 63 2.94 59 3.08
62 0.847 0.670 0.510- 204 1.91 208 1.91 194 1.96 211 1.97 189 1.99 185 2.04 64 2.93 60 2.95
63 0.678 0.501 0.213- 197 1.84 152 1.84 138 2.05 187 2.05 61 2.94
64 0.832 0.656 0.628- 185 1.82 215 1.90 198 1.91 224 1.93 204 2.04 62 2.93 57 3.40 65 3.43
9 3.44
65 0.677 0.834 0.586- 166 1.80 215 1.83 201 1.98 156 2.01 162 2.24 211 2.25 67 3.16 72 3.39
40 3.42 64 3.43 48 3.45
66 0.845 0.001 0.272- 171 1.84 202 1.84 184 2.05 213 2.05 180 2.05 209 2.05 68 2.94
67 0.680 0.836 0.458- 211 1.85 162 1.85 205 1.94 160 2.01 207 2.19 158 2.19 69 3.14 65 3.16
68 0.845 0.001 0.391- 175 1.84 206 1.84 205 1.99 176 1.99 180 2.05 209 2.05 66 2.94 70 2.99
69 0.678 0.835 0.331- 209 1.84 164 1.84 207 2.05 158 2.05 203 2.05 154 2.05 71 2.94 67 3.14
70 0.847 0.004 0.512- 176 1.94 179 1.96 172 1.96 210 1.97 205 1.99 201 2.04 72 2.95 68 2.99
71 0.678 0.835 0.213- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.839 1.000 0.631- 225 1.83 183 1.89 201 1.89 214 1.92 172 1.98 70 2.95 65 3.39 49 3.46
17 3.48
73 0.111 0.270 0.572- 6 1.95 1 1.98 8 2.01
74 0.272 0.241 0.272- 2 1.84 31 2.05 29 2.05
75 0.084 0.095 0.272- 18 1.84 7 2.05 5 2.05
76 0.240 0.064 0.571- 22 1.89 25 1.95 24 2.12
77 0.112 0.268 0.452- 6 1.94 3 1.97 4 1.99
78 0.272 0.241 0.391- 4 1.84 29 2.05 27 2.17
79 0.084 0.095 0.391- 20 1.84 5 2.05 3 2.15
80 0.243 0.067 0.452- 22 1.94 20 1.98 27 1.99
81 0.105 0.262 0.331- 5 1.84 4 2.05 2 2.05
82 0.277 0.233 0.511- 27 1.86 6 1.97 25 2.24
83 0.077 0.101 0.512- 3 1.85 22 1.98 1 2.23
84 0.251 0.074 0.331- 29 1.84 20 2.05 18 2.05
85 0.105 0.262 0.213- 7 1.84 2 2.05
86 0.269 0.230 0.631- 25 1.81 8 1.87
87 0.085 0.101 0.633- 1 1.81 24 1.88
88 0.251 0.074 0.213- 31 1.84 18 2.05
89 0.117 0.603 0.571- 14 1.93 9 1.96 16 2.01
90 0.272 0.574 0.272- 10 1.84 39 2.05 37 2.05
91 0.084 0.429 0.272- 2 1.84 15 2.05 13 2.05
92 0.247 0.400 0.573- 8 1.88 33 1.98 6 2.04
93 0.113 0.602 0.452- 14 1.91 12 1.98 11 2.01
94 0.272 0.574 0.391- 12 1.84 37 2.05 35 2.19
95 0.084 0.429 0.391- 4 1.84 13 2.05 11 2.17
96 0.244 0.400 0.452- 35 1.95 4 1.99 6 2.00
97 0.105 0.595 0.331- 13 1.84 12 2.05 10 2.05
98 0.280 0.568 0.512- 35 1.86 14 1.97 33 2.23
99 0.079 0.436 0.511- 11 1.86 6 1.96 9 2.22
100 0.251 0.407 0.331- 37 1.84 4 2.05 2 2.05
101 0.105 0.595 0.213- 15 1.84 10 2.05
102 0.272 0.570 0.633- 33 1.79 16 1.94
103 0.078 0.429 0.630- 9 1.79 8 1.96
104 0.251 0.407 0.213- 39 1.84 2 2.05
105 0.109 0.931 0.572- 24 1.85 17 2.02 22 2.04
106 0.272 0.907 0.272- 18 1.84 47 2.05 45 2.05
107 0.084 0.762 0.272- 10 1.84 23 2.05 21 2.05
108 0.246 0.739 0.572- 16 1.84 41 2.02 14 2.07
109 0.111 0.935 0.451- 19 1.92 20 1.98 22 2.01
110 0.272 0.907 0.391- 20 1.84 45 2.05 43 2.19
111 0.084 0.762 0.391- 12 1.84 21 2.05 19 2.17
112 0.245 0.734 0.451- 43 1.94 14 1.98 12 1.99
113 0.105 0.929 0.331- 21 1.84 20 2.05 18 2.05
114 0.280 0.901 0.511- 43 1.87 22 1.96 41 2.17
115 0.077 0.767 0.510- 19 1.85 14 1.96 17 2.24
116 0.251 0.741 0.331- 45 1.84 12 2.05 10 2.05
117 0.105 0.929 0.213- 23 1.84 18 2.05
118 0.282 0.916 0.629- 41 1.78 24 1.93
119 0.073 0.757 0.629- 17 1.81 16 1.88
120 0.251 0.741 0.213- 47 1.84 10 2.05
121 0.441 0.264 0.572- 32 1.85 25 2.02 30 2.05
122 0.605 0.241 0.272- 26 1.84 55 2.05 53 2.05
123 0.417 0.095 0.272- 42 1.84 31 2.05 29 2.05
124 0.581 0.072 0.572- 48 1.83 49 2.03 46 2.06
125 0.444 0.268 0.451- 27 1.95 30 1.97 28 1.99
126 0.605 0.241 0.391- 28 1.84 53 2.05 51 2.16
127 0.417 0.095 0.391- 44 1.84 29 2.05 27 2.18
128 0.578 0.067 0.451- 51 1.93 44 1.98 46 2.00
129 0.439 0.262 0.331- 29 1.84 28 2.05 26 2.05
130 0.612 0.235 0.510- 51 1.86 30 1.97 49 2.19
131 0.410 0.101 0.511- 27 1.86 46 1.97 25 2.21
132 0.584 0.074 0.331- 53 1.84 44 2.05 42 2.05
133 0.439 0.262 0.213- 31 1.84 26 2.05
134 0.617 0.252 0.627- 49 1.79 32 1.94
135 0.408 0.087 0.631- 25 1.80 48 1.89
136 0.584 0.074 0.213- 55 1.84 42 2.05
137 0.446 0.602 0.575- 40 1.83 33 2.01 38 2.07
138 0.605 0.574 0.272- 34 1.84 63 2.05 61 2.05
139 0.417 0.429 0.272- 26 1.84 39 2.05 37 2.05
140 0.571 0.399 0.571- 57 1.91 30 1.93 32 2.09
141 0.445 0.602 0.452- 38 1.93 36 1.99 35 2.01
142 0.605 0.574 0.391- 36 1.84 61 2.05 59 2.14
143 0.417 0.429 0.391- 28 1.84 37 2.05 35 2.20
144 0.576 0.400 0.452- 30 1.94 28 1.97 59 2.01
145 0.439 0.595 0.331- 37 1.84 36 2.05 34 2.05
146 0.610 0.565 0.510- 59 1.86 38 1.97 57 2.19
147 0.410 0.434 0.512- 35 1.85 30 1.96 33 2.27
148 0.584 0.407 0.331- 61 1.84 28 2.05 26 2.05
149 0.439 0.595 0.213- 39 1.84 34 2.05
150 0.615 0.571 0.634- 248 0.97 57 1.97 40 2.06
151 0.418 0.434 0.634- 33 1.83 32 1.87
152 0.584 0.407 0.213- 63 1.84 26 2.05
153 0.450 0.937 0.571- 46 1.90 41 1.95 48 2.09
154 0.605 0.907 0.272- 42 1.84 71 2.05 69 2.05
155 0.417 0.762 0.272- 34 1.84 47 2.05 45 2.05
156 0.578 0.731 0.573- 40 1.87 65 2.01 38 2.02
157 0.446 0.935 0.452- 46 1.92 44 1.98 43 2.00
158 0.605 0.907 0.391- 44 1.84 69 2.05 67 2.19
159 0.417 0.762 0.391- 36 1.84 45 2.05 43 2.16
160 0.577 0.734 0.452- 38 1.90 36 1.99 67 2.01
161 0.439 0.929 0.331- 45 1.84 44 2.05 42 2.05
162 0.613 0.901 0.512- 67 1.85 46 1.97 65 2.24
163 0.412 0.769 0.511- 43 1.85 38 1.96 41 2.25
164 0.584 0.741 0.331- 69 1.84 36 2.05 34 2.05
165 0.439 0.929 0.213- 47 1.84 42 2.05
166 0.603 0.900 0.633- 65 1.80 48 1.92
167 0.418 0.771 0.632- 41 1.84 40 1.85
168 0.584 0.741 0.213- 71 1.84 34 2.05
169 0.785 0.270 0.570- 54 1.90 49 1.94 56 2.05
170 0.939 0.241 0.272- 50 1.84 7 2.05 5 2.05
171 0.751 0.095 0.272- 66 1.84 55 2.05 53 2.05
172 0.912 0.067 0.573- 70 1.96 72 1.98 1 2.00
173 0.779 0.269 0.451- 54 1.91 52 1.97 51 2.02
174 0.939 0.241 0.391- 52 1.84 5 2.05 3 2.20
175 0.751 0.095 0.391- 68 1.84 53 2.05 51 2.16
176 0.911 0.067 0.452- 70 1.94 3 1.97 68 1.99
177 0.772 0.262 0.331- 53 1.84 52 2.05 50 2.05
178 0.947 0.234 0.511- 3 1.87 54 1.94 1 2.24
179 0.746 0.103 0.511- 51 1.86 70 1.96 49 2.21
180 0.917 0.074 0.331- 5 1.84 68 2.05 66 2.05
181 0.772 0.262 0.213- 55 1.84 50 2.05
182 0.939 0.237 0.632- 1 1.82 56 1.88
183 0.751 0.105 0.631- 49 1.82 72 1.89
184 0.917 0.074 0.213- 7 1.84 66 2.05
185 0.777 0.597 0.570- 64 1.82 62 2.04 57 2.06
186 0.939 0.574 0.272- 58 1.84 15 2.05 13 2.05
187 0.751 0.429 0.272- 50 1.84 63 2.05 61 2.05
188 0.912 0.406 0.570- 56 1.84 9 2.02 54 2.05
189 0.778 0.601 0.451- 59 1.94 60 1.98 62 1.99
190 0.939 0.574 0.391- 60 1.84 13 2.05 11 2.17
191 0.751 0.429 0.391- 52 1.84 61 2.05 59 2.16
192 0.911 0.401 0.451- 11 1.94 52 1.98 54 1.98
193 0.772 0.595 0.331- 61 1.84 60 2.05 58 2.05
194 0.946 0.569 0.510- 11 1.85 62 1.96 9 2.22
195 0.742 0.434 0.511- 59 1.88 54 2.02 57 2.05
196 0.917 0.407 0.331- 13 1.84 52 2.05 50 2.05
197 0.772 0.595 0.213- 63 1.84 58 2.05
198 0.948 0.582 0.630- 9 1.82 64 1.91
199 0.740 0.421 0.627- 57 1.76 56 1.93
200 0.917 0.407 0.213- 15 1.84 50 2.05
201 0.775 0.936 0.573- 72 1.89 65 1.98 70 2.04
202 0.939 0.907 0.272- 66 1.84 23 2.05 21 2.05
203 0.751 0.762 0.272- 58 1.84 71 2.05 69 2.05
204 0.905 0.733 0.571- 62 1.91 17 1.96 64 2.04
205 0.779 0.936 0.452- 67 1.94 70 1.99 68 1.99
206 0.939 0.907 0.391- 68 1.84 21 2.05 19 2.17
207 0.751 0.762 0.391- 60 1.84 69 2.05 67 2.19
208 0.910 0.734 0.451- 62 1.91 60 1.97 19 2.02
209 0.772 0.929 0.331- 69 1.84 68 2.05 66 2.05
210 0.943 0.900 0.511- 19 1.87 70 1.97 17 2.18
211 0.743 0.768 0.512- 67 1.85 62 1.97 65 2.25
212 0.917 0.741 0.331- 21 1.84 60 2.05 58 2.05
213 0.772 0.929 0.213- 71 1.84 66 2.05
214 0.940 0.905 0.630- 17 1.80 72 1.92
215 0.750 0.764 0.634- 65 1.83 64 1.90
216 0.917 0.741 0.213- 23 1.84 58 2.05
217 0.493 0.653 0.707- 227 1.57 40 1.98
218 0.201 0.366 0.704- 249 0.95 8 1.85
219 0.211 0.716 0.700- 250 0.97 16 1.88
220 0.132 0.935 0.697- 251 0.98 24 1.83
221 0.476 0.266 0.696- 252 0.99 32 1.83
222 0.563 0.064 0.697- 253 0.97 48 1.87
223 0.880 0.398 0.698- 254 0.97 56 1.88
224 0.785 0.593 0.692- 255 0.99 64 1.93
225 0.822 0.981 0.703- 256 0.97 72 1.83
226 0.437 0.692 0.805- 230 1.86 228 1.86 229 1.88 227 1.90
227 0.547 0.671 0.761- 232 1.47 231 1.47 217 1.57 226 1.90
228 0.361 0.581 0.797- 234 1.09 235 1.09 233 1.10 226 1.86
229 0.482 0.701 0.877- 237 1.10 236 1.10 238 1.10 226 1.88
230 0.383 0.807 0.782- 240 1.10 241 1.10 239 1.10 226 1.86
231 0.610 0.756 0.755- 243 0.99 242 0.99 244 1.04 227 1.47
232 0.602 0.584 0.776- 247 0.97 245 1.07 246 1.23 227 1.47
233 0.352 0.560 0.755- 228 1.10
234 0.393 0.519 0.818- 228 1.09
235 0.290 0.594 0.815- 228 1.09
236 0.515 0.634 0.891- 229 1.10
237 0.534 0.761 0.882- 229 1.10
238 0.420 0.717 0.903- 229 1.10
239 0.310 0.814 0.799- 230 1.10
240 0.425 0.870 0.795- 230 1.10
241 0.375 0.809 0.737- 230 1.10
242 0.646 0.767 0.789- 231 0.99
243 0.657 0.743 0.726- 231 0.99
244 0.574 0.819 0.746- 231 1.04
245 0.557 0.521 0.774- 232 1.07
246 0.664 0.573 0.741- 232 1.23
247 0.629 0.591 0.812- 232 0.97
248 0.650 0.575 0.668- 150 0.97
249 0.172 0.424 0.715- 218 0.95
250 0.268 0.685 0.715- 219 0.97
251 0.156 0.871 0.706- 220 0.98
252 0.504 0.202 0.705- 221 0.99
253 0.631 0.057 0.706- 222 0.97
254 0.942 0.384 0.713- 223 0.97
255 0.817 0.530 0.699- 224 0.99
256 0.870 0.940 0.721- 225 0.97
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)
0.012365170 0.168104450 0.585111670
0.178035470 0.334581540 0.272094880
0.012937210 0.166188000 0.457371470
0.178035470 0.334581540 0.390876970
0.011368800 0.167914870 0.331485930
0.175312560 0.332260310 0.511864240
0.011368800 0.167914870 0.212703840
0.185223400 0.336862470 0.631199940
0.015082740 0.506552870 0.583328200
0.178035470 0.667914870 0.272094880
0.010423150 0.499651870 0.457074760
0.178035470 0.667914870 0.390876970
0.011368800 0.501248210 0.331485930
0.176572090 0.666289210 0.510452690
0.011368800 0.501248210 0.212703840
0.184140700 0.679388440 0.629019190
0.004605410 0.831452990 0.582794640
0.178035470 0.001248210 0.272094880
0.013290540 0.836377410 0.457057600
0.178035470 0.001248210 0.390876970
0.011368800 0.834581540 0.331485930
0.180553370 0.002111930 0.511648920
0.011368800 0.834581540 0.212703840
0.163096880 0.989869100 0.631583680
0.340268090 0.160260220 0.583857290
0.511368800 0.334581540 0.272094880
0.344590760 0.168363170 0.457466000
0.511368800 0.334581540 0.390876970
0.344702130 0.167914870 0.331485930
0.510550730 0.334451520 0.510571120
0.344702130 0.167914870 0.212703840
0.496792950 0.324132860 0.631090920
0.343801660 0.501787830 0.586350140
0.511368800 0.667914870 0.272094880
0.343099560 0.499847140 0.458414400
0.511368800 0.667914870 0.390876970
0.344702130 0.501248210 0.331485930
0.512253760 0.668401860 0.509257960
0.344702130 0.501248210 0.212703840
0.506519390 0.671696490 0.627902080
0.347300610 0.842632750 0.583128580
0.511368800 0.001248210 0.272094880
0.344631900 0.832118440 0.457096440
0.511368800 0.001248210 0.390876970
0.344702130 0.834581540 0.331485930
0.509260770 0.998585330 0.510922240
0.344702130 0.834581540 0.212703840
0.523984100 0.014346740 0.630125310
0.683399240 0.174959390 0.582031330
0.844702130 0.334581540 0.272094880
0.676079360 0.165997370 0.456757510
0.844702130 0.334581540 0.390876970
0.678035470 0.167914870 0.331485930
0.844887780 0.330361800 0.509843620
0.678035470 0.167914870 0.212703840
0.857026370 0.345033390 0.628695750
0.675623560 0.488366250 0.578221750
0.844702130 0.667914870 0.272094880
0.678284740 0.503019160 0.455848350
0.844702130 0.667914870 0.390876970
0.678035470 0.501248210 0.331485930
0.847186910 0.670289120 0.509954050
0.678035470 0.501248210 0.212703840
0.832127100 0.655516390 0.627598050
0.677403240 0.834259170 0.585956810
0.844702130 0.001248210 0.272094880
0.680059800 0.836289310 0.458217860
0.844702130 0.001248210 0.390876970
0.678035470 0.834581540 0.331485930
0.846583340 0.003709320 0.511780300
0.678035470 0.834581540 0.212703840
0.839030840 0.999934610 0.630917940
0.110692270 0.270058970 0.572429660
0.272068800 0.240548210 0.272094880
0.084002130 0.095281540 0.272094880
0.240126920 0.064346610 0.570650380
0.112082010 0.268145880 0.452043480
0.272068800 0.240548210 0.390876970
0.084002130 0.095281540 0.390876970
0.243217450 0.066640010 0.451767680
0.105402130 0.261948210 0.331485930
0.276622430 0.232542280 0.511159320
0.076759780 0.100979300 0.511740210
0.250668800 0.073881540 0.331485930
0.105402130 0.261948210 0.212703840
0.268513390 0.230232910 0.631082030
0.085466020 0.101413860 0.632858040
0.250668800 0.073881540 0.212703840
0.116630260 0.602809960 0.571192650
0.272068800 0.573881540 0.272094880
0.084002130 0.428614870 0.272094880
0.246503910 0.399582850 0.573344410
0.113275900 0.602052980 0.451825780
0.272068800 0.573881540 0.390876970
0.084002130 0.428614870 0.390876970
0.243729970 0.400484240 0.452057190
0.105402130 0.595281540 0.331485930
0.280250470 0.568376410 0.512381600
0.079105060 0.436152720 0.510911920
0.250668800 0.407214870 0.331485930
0.105402130 0.595281540 0.212703840
0.271662500 0.569626320 0.632904760
0.077626550 0.429275880 0.629768660
0.250668800 0.407214870 0.212703840
0.109305640 0.930739470 0.571531660
0.272068800 0.907214870 0.272094880
0.084002130 0.761948210 0.272094880
0.245863870 0.739295030 0.572386990
0.111177390 0.934668630 0.451090810
0.272068800 0.907214870 0.390876970
0.084002130 0.761948210 0.390876970
0.244855480 0.734206650 0.451403200
0.105402130 0.928614870 0.331485930
0.279703340 0.900903860 0.510880720
0.076819480 0.767195700 0.510419070
0.250668800 0.740548210 0.331485930
0.105402130 0.928614870 0.212703840
0.281672630 0.916273720 0.629444620
0.072539620 0.756929190 0.629313520
0.250668800 0.740548210 0.212703840
0.440946180 0.263558660 0.572244960
0.605402130 0.240548210 0.272094880
0.417335470 0.095281540 0.272094880
0.580784680 0.071627150 0.571669340
0.443861070 0.267710170 0.451175480
0.605402130 0.240548210 0.390876970
0.417335470 0.095281540 0.390876970
0.578153940 0.067384810 0.451139360
0.438735470 0.261948210 0.331485930
0.612129670 0.234883150 0.510278890
0.410183410 0.100546940 0.510922420
0.584002130 0.073881540 0.331485930
0.438735470 0.261948210 0.212703840
0.617050890 0.252159910 0.626768770
0.408186660 0.086760430 0.630579740
0.584002130 0.073881540 0.212703840
0.446315800 0.602313260 0.574525310
0.605402130 0.573881540 0.272094880
0.417335470 0.428614870 0.272094880
0.570954830 0.399467830 0.570790310
0.445450850 0.602037800 0.452036650
0.605402130 0.573881540 0.390876970
0.417335470 0.428614870 0.390876970
0.575924220 0.399714930 0.451897460
0.438735470 0.595281540 0.331485930
0.610395720 0.565478170 0.510343390
0.409832580 0.434273000 0.511588630
0.584002130 0.407214870 0.331485930
0.438735470 0.595281540 0.212703840
0.614865450 0.570589890 0.633825100
0.418126320 0.434233230 0.634187760
0.584002130 0.407214870 0.212703840
0.449511580 0.937005160 0.570610940
0.605402130 0.907214870 0.272094880
0.417335470 0.761948210 0.272094880
0.577953950 0.731400690 0.573041120
0.446141270 0.935053290 0.451708410
0.605402130 0.907214870 0.390876970
0.417335470 0.761948210 0.390876970
0.577396510 0.733634280 0.452183150
0.438735470 0.928614870 0.331485930
0.612695290 0.900821650 0.511964930
0.412116660 0.768510290 0.511008500
0.584002130 0.740548210 0.331485930
0.438735470 0.928614870 0.212703840
0.602521690 0.899954480 0.632831780
0.417725230 0.771276300 0.631681520
0.584002130 0.740548210 0.212703840
0.784707470 0.269829360 0.569859130
0.938735470 0.240548210 0.272094880
0.750668800 0.095281540 0.272094880
0.911596100 0.066649600 0.572888680
0.779313210 0.268815940 0.451370600
0.938735470 0.240548210 0.390876970
0.750668800 0.095281540 0.390876970
0.911131670 0.066916690 0.452127150
0.772068800 0.261948210 0.331485930
0.946726080 0.234342640 0.511134490
0.745787020 0.102994120 0.510580160
0.917335470 0.073881540 0.331485930
0.772068800 0.261948210 0.212703840
0.939264840 0.237346450 0.632350740
0.751058170 0.104816110 0.631109570
0.917335470 0.073881540 0.212703840
0.777155370 0.596503220 0.569737210
0.938735470 0.573881540 0.272094880
0.750668800 0.428614870 0.272094880
0.911852690 0.406005560 0.570460920
0.777730420 0.601331020 0.450991730
0.938735470 0.573881540 0.390876970
0.750668800 0.428614870 0.390876970
0.911492610 0.401163000 0.450988900
0.772068800 0.595281540 0.331485930
0.946438030 0.568702690 0.510298360
0.742039220 0.434181720 0.510677540
0.917335470 0.407214870 0.331485930
0.772068800 0.595281540 0.212703840
0.948340960 0.581634760 0.630477220
0.740103900 0.421127170 0.626767370
0.917335470 0.407214870 0.212703840
0.775198060 0.936485000 0.573262400
0.938735470 0.907214870 0.272094880
0.750668800 0.761948210 0.272094880
0.905263760 0.732557290 0.570639270
0.778871070 0.935677390 0.452144200
0.938735470 0.907214870 0.390876970
0.750668800 0.761948210 0.390876970
0.910195110 0.734049890 0.451132380
0.772068800 0.928614870 0.331485930
0.943404370 0.899590820 0.511067120
0.743118950 0.767783910 0.511641520
0.917335470 0.740548210 0.331485930
0.772068800 0.928614870 0.212703840
0.940140740 0.905327980 0.630278470
0.749614880 0.764306140 0.633812060
0.917335470 0.740548210 0.212703840
0.493218860 0.652804690 0.706693260
0.200901160 0.365608560 0.703522910
0.210917640 0.716015170 0.700368180
0.132497590 0.935345200 0.696606990
0.476155620 0.266327740 0.696342380
0.563313330 0.064389880 0.696612340
0.879520140 0.397559660 0.697559260
0.784670730 0.592838090 0.691749440
0.822307360 0.981218280 0.703364570
0.436502300 0.691652650 0.805387710
0.547422870 0.671414710 0.761242330
0.361394820 0.580857740 0.797115090
0.482158440 0.701485120 0.876614380
0.382529340 0.806903030 0.781644890
0.610459480 0.756296150 0.754922900
0.602074440 0.584120050 0.775784690
0.351848830 0.559667900 0.754822540
0.392630170 0.519087580 0.818390290
0.289814260 0.593767280 0.814517770
0.515075550 0.634142880 0.891153850
0.534046370 0.760683980 0.882078130
0.420017250 0.716878660 0.902992700
0.309606610 0.814278280 0.798862030
0.424854040 0.869768360 0.794781420
0.375216150 0.809253380 0.737463860
0.646042720 0.767430010 0.789082730
0.657002700 0.742721890 0.725657900
0.573869380 0.819334230 0.745506730
0.556633640 0.521371200 0.773648870
0.664213140 0.572613310 0.740659790
0.629291200 0.591450870 0.811689800
0.649885450 0.574939340 0.667556240
0.172348630 0.424019190 0.715260860
0.267704770 0.685100190 0.715033480
0.156238450 0.870635700 0.706070230
0.503929220 0.202282440 0.704679940
0.631402050 0.057290570 0.705750180
0.942392600 0.383853860 0.713156590
0.817175970 0.530264060 0.699123830
0.869926690 0.940499100 0.720885870
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
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
----------------------------------------------------------------------------------------
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= 1101
number of dos NEDOS = 301 number of ions NIONS = 256
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 = 72 153 1 1 5 24
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 = 1835.0000 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. = 18.52 124.98
Fermi-wavevector in a.u.,A,eV,Ry = 1.193063 2.254563 19.366539 1.423400
Thomas-Fermi vector in A = 2.329087
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 183
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)
0.01236517 0.16810445 0.58511167
0.17803547 0.33458154 0.27209488
0.01293721 0.16618800 0.45737147
0.17803547 0.33458154 0.39087697
0.01136880 0.16791487 0.33148593
0.17531256 0.33226031 0.51186424
0.01136880 0.16791487 0.21270384
0.18522340 0.33686247 0.63119994
0.01508274 0.50655287 0.58332820
0.17803547 0.66791487 0.27209488
0.01042315 0.49965187 0.45707476
0.17803547 0.66791487 0.39087697
0.01136880 0.50124821 0.33148593
0.17657209 0.66628921 0.51045269
0.01136880 0.50124821 0.21270384
0.18414070 0.67938844 0.62901919
0.00460541 0.83145299 0.58279464
0.17803547 0.00124821 0.27209488
0.01329054 0.83637741 0.45705760
0.17803547 0.00124821 0.39087697
0.01136880 0.83458154 0.33148593
0.18055337 0.00211193 0.51164892
0.01136880 0.83458154 0.21270384
0.16309688 0.98986910 0.63158368
0.34026809 0.16026022 0.58385729
0.51136880 0.33458154 0.27209488
0.34459076 0.16836317 0.45746600
0.51136880 0.33458154 0.39087697
0.34470213 0.16791487 0.33148593
0.51055073 0.33445152 0.51057112
0.34470213 0.16791487 0.21270384
0.49679295 0.32413286 0.63109092
0.34380166 0.50178783 0.58635014
0.51136880 0.66791487 0.27209488
0.34309956 0.49984714 0.45841440
0.51136880 0.66791487 0.39087697
0.34470213 0.50124821 0.33148593
0.51225376 0.66840186 0.50925796
0.34470213 0.50124821 0.21270384
0.50651939 0.67169649 0.62790208
0.34730061 0.84263275 0.58312858
0.51136880 0.00124821 0.27209488
0.34463190 0.83211844 0.45709644
0.51136880 0.00124821 0.39087697
0.34470213 0.83458154 0.33148593
0.50926077 0.99858533 0.51092224
0.34470213 0.83458154 0.21270384
0.52398410 0.01434674 0.63012531
0.68339924 0.17495939 0.58203133
0.84470213 0.33458154 0.27209488
0.67607936 0.16599737 0.45675751
0.84470213 0.33458154 0.39087697
0.67803547 0.16791487 0.33148593
0.84488778 0.33036180 0.50984362
0.67803547 0.16791487 0.21270384
0.85702637 0.34503339 0.62869575
0.67562356 0.48836625 0.57822175
0.84470213 0.66791487 0.27209488
0.67828474 0.50301916 0.45584835
0.84470213 0.66791487 0.39087697
0.67803547 0.50124821 0.33148593
0.84718691 0.67028912 0.50995405
0.67803547 0.50124821 0.21270384
0.83212710 0.65551639 0.62759805
0.67740324 0.83425917 0.58595681
0.84470213 0.00124821 0.27209488
0.68005980 0.83628931 0.45821786
0.84470213 0.00124821 0.39087697
0.67803547 0.83458154 0.33148593
0.84658334 0.00370932 0.51178030
0.67803547 0.83458154 0.21270384
0.83903084 0.99993461 0.63091794
0.11069227 0.27005897 0.57242966
0.27206880 0.24054821 0.27209488
0.08400213 0.09528154 0.27209488
0.24012692 0.06434661 0.57065038
0.11208201 0.26814588 0.45204348
0.27206880 0.24054821 0.39087697
0.08400213 0.09528154 0.39087697
0.24321745 0.06664001 0.45176768
0.10540213 0.26194821 0.33148593
0.27662243 0.23254228 0.51115932
0.07675978 0.10097930 0.51174021
0.25066880 0.07388154 0.33148593
0.10540213 0.26194821 0.21270384
0.26851339 0.23023291 0.63108203
0.08546602 0.10141386 0.63285804
0.25066880 0.07388154 0.21270384
0.11663026 0.60280996 0.57119265
0.27206880 0.57388154 0.27209488
0.08400213 0.42861487 0.27209488
0.24650391 0.39958285 0.57334441
0.11327590 0.60205298 0.45182578
0.27206880 0.57388154 0.39087697
0.08400213 0.42861487 0.39087697
0.24372997 0.40048424 0.45205719
0.10540213 0.59528154 0.33148593
0.28025047 0.56837641 0.51238160
0.07910506 0.43615272 0.51091192
0.25066880 0.40721487 0.33148593
0.10540213 0.59528154 0.21270384
0.27166250 0.56962632 0.63290476
0.07762655 0.42927588 0.62976866
0.25066880 0.40721487 0.21270384
0.10930564 0.93073947 0.57153166
0.27206880 0.90721487 0.27209488
0.08400213 0.76194821 0.27209488
0.24586387 0.73929503 0.57238699
0.11117739 0.93466863 0.45109081
0.27206880 0.90721487 0.39087697
0.08400213 0.76194821 0.39087697
0.24485548 0.73420665 0.45140320
0.10540213 0.92861487 0.33148593
0.27970334 0.90090386 0.51088072
0.07681948 0.76719570 0.51041907
0.25066880 0.74054821 0.33148593
0.10540213 0.92861487 0.21270384
0.28167263 0.91627372 0.62944462
0.07253962 0.75692919 0.62931352
0.25066880 0.74054821 0.21270384
0.44094618 0.26355866 0.57224496
0.60540213 0.24054821 0.27209488
0.41733547 0.09528154 0.27209488
0.58078468 0.07162715 0.57166934
0.44386107 0.26771017 0.45117548
0.60540213 0.24054821 0.39087697
0.41733547 0.09528154 0.39087697
0.57815394 0.06738481 0.45113936
0.43873547 0.26194821 0.33148593
0.61212967 0.23488315 0.51027889
0.41018341 0.10054694 0.51092242
0.58400213 0.07388154 0.33148593
0.43873547 0.26194821 0.21270384
0.61705089 0.25215991 0.62676877
0.40818666 0.08676043 0.63057974
0.58400213 0.07388154 0.21270384
0.44631580 0.60231326 0.57452531
0.60540213 0.57388154 0.27209488
0.41733547 0.42861487 0.27209488
0.57095483 0.39946783 0.57079031
0.44545085 0.60203780 0.45203665
0.60540213 0.57388154 0.39087697
0.41733547 0.42861487 0.39087697
0.57592422 0.39971493 0.45189746
0.43873547 0.59528154 0.33148593
0.61039572 0.56547817 0.51034339
0.40983258 0.43427300 0.51158863
0.58400213 0.40721487 0.33148593
0.43873547 0.59528154 0.21270384
0.61486545 0.57058989 0.63382510
0.41812632 0.43423323 0.63418776
0.58400213 0.40721487 0.21270384
0.44951158 0.93700516 0.57061094
0.60540213 0.90721487 0.27209488
0.41733547 0.76194821 0.27209488
0.57795395 0.73140069 0.57304112
0.44614127 0.93505329 0.45170841
0.60540213 0.90721487 0.39087697
0.41733547 0.76194821 0.39087697
0.57739651 0.73363428 0.45218315
0.43873547 0.92861487 0.33148593
0.61269529 0.90082165 0.51196493
0.41211666 0.76851029 0.51100850
0.58400213 0.74054821 0.33148593
0.43873547 0.92861487 0.21270384
0.60252169 0.89995448 0.63283178
0.41772523 0.77127630 0.63168152
0.58400213 0.74054821 0.21270384
0.78470747 0.26982936 0.56985913
0.93873547 0.24054821 0.27209488
0.75066880 0.09528154 0.27209488
0.91159610 0.06664960 0.57288868
0.77931321 0.26881594 0.45137060
0.93873547 0.24054821 0.39087697
0.75066880 0.09528154 0.39087697
0.91113167 0.06691669 0.45212715
0.77206880 0.26194821 0.33148593
0.94672608 0.23434264 0.51113449
0.74578702 0.10299412 0.51058016
0.91733547 0.07388154 0.33148593
0.77206880 0.26194821 0.21270384
0.93926484 0.23734645 0.63235074
0.75105817 0.10481611 0.63110957
0.91733547 0.07388154 0.21270384
0.77715537 0.59650322 0.56973721
0.93873547 0.57388154 0.27209488
0.75066880 0.42861487 0.27209488
0.91185269 0.40600556 0.57046092
0.77773042 0.60133102 0.45099173
0.93873547 0.57388154 0.39087697
0.75066880 0.42861487 0.39087697
0.91149261 0.40116300 0.45098890
0.77206880 0.59528154 0.33148593
0.94643803 0.56870269 0.51029836
0.74203922 0.43418172 0.51067754
0.91733547 0.40721487 0.33148593
0.77206880 0.59528154 0.21270384
0.94834096 0.58163476 0.63047722
0.74010390 0.42112717 0.62676737
0.91733547 0.40721487 0.21270384
0.77519806 0.93648500 0.57326240
0.93873547 0.90721487 0.27209488
0.75066880 0.76194821 0.27209488
0.90526376 0.73255729 0.57063927
0.77887107 0.93567739 0.45214420
0.93873547 0.90721487 0.39087697
0.75066880 0.76194821 0.39087697
0.91019511 0.73404989 0.45113238
0.77206880 0.92861487 0.33148593
0.94340437 0.89959082 0.51106712
0.74311895 0.76778391 0.51164152
0.91733547 0.74054821 0.33148593
0.77206880 0.92861487 0.21270384
0.94014074 0.90532798 0.63027847
0.74961488 0.76430614 0.63381206
0.91733547 0.74054821 0.21270384
0.49321886 0.65280469 0.70669326
0.20090116 0.36560856 0.70352291
0.21091764 0.71601517 0.70036818
0.13249759 0.93534520 0.69660699
0.47615562 0.26632774 0.69634238
0.56331333 0.06438988 0.69661234
0.87952014 0.39755966 0.69755926
0.78467073 0.59283809 0.69174944
0.82230736 0.98121828 0.70336457
0.43650230 0.69165265 0.80538771
0.54742287 0.67141471 0.76124233
0.36139482 0.58085774 0.79711509
0.48215844 0.70148512 0.87661438
0.38252934 0.80690303 0.78164489
0.61045948 0.75629615 0.75492290
0.60207444 0.58412005 0.77578469
0.35184883 0.55966790 0.75482254
0.39263017 0.51908758 0.81839029
0.28981426 0.59376728 0.81451777
0.51507555 0.63414288 0.89115385
0.53404637 0.76068398 0.88207813
0.42001725 0.71687866 0.90299270
0.30960661 0.81427828 0.79886203
0.42485404 0.86976836 0.79478142
0.37521615 0.80925338 0.73746386
0.64604272 0.76743001 0.78908273
0.65700270 0.74272189 0.72565790
0.57386938 0.81933423 0.74550673
0.55663364 0.52137120 0.77364887
0.66421314 0.57261331 0.74065979
0.62929120 0.59145087 0.81168980
0.64988545 0.57493934 0.66755624
0.17234863 0.42401919 0.71526086
0.26770477 0.68510019 0.71503348
0.15623845 0.87063570 0.70607023
0.50392922 0.20228244 0.70467994
0.63140205 0.05729057 0.70575018
0.94239260 0.38385386 0.71315659
0.81717597 0.53026406 0.69912383
0.86992669 0.94049910 0.72088587
position of ions in cartesian coordinates (Angst):
0.17107633 2.32578222 14.49202244
2.46318126 4.62904936 6.73923510
0.17899070 2.29926748 11.32815827
2.46318126 4.62904936 9.68122516
0.15729121 2.32315932 8.21023025
2.42550887 4.59693436 12.67783302
0.15729121 2.32315932 5.26824020
2.56262871 4.66060681 15.63353487
0.20867484 7.00833118 14.44784952
2.46318126 9.24082932 6.73923510
0.14420782 6.91285350 11.32080937
2.46318126 9.24082932 9.68122516
0.15729121 6.93493941 8.21023025
2.44293490 9.21833776 12.64287181
0.15729121 6.93493941 5.26824020
2.54764919 9.39957006 15.57952214
0.06371741 11.50343481 14.43463433
2.46318126 0.01726941 6.73923510
0.18387914 11.57156584 11.32038435
2.46318126 0.01726941 9.68122516
0.15729121 11.54671936 8.21023025
2.49801726 0.02921927 12.67249998
0.15729121 11.54671936 5.26824020
2.25650079 13.69517555 15.64303932
4.70772472 2.21725463 14.46095400
7.07496121 4.62904936 6.73923510
4.76753033 2.32936170 11.33049959
7.07496121 4.62904936 9.68122516
4.76907117 2.32315932 8.21023025
7.06364294 4.62725049 12.64580508
4.76907117 2.32315932 5.26824020
6.87329937 4.48448832 15.63083466
4.75661286 6.94240524 14.52269681
7.07496121 9.24082932 6.73923510
4.74689907 6.91555513 11.35398952
7.07496121 9.24082932 9.68122516
4.76907117 6.93493941 8.21023025
7.08720494 9.24756699 12.61328078
4.76907117 6.93493941 5.26824020
7.00786798 9.29314932 15.55185360
4.80502202 11.65811059 14.44290534
7.07496121 0.01726941 6.73923510
4.76809951 11.51264154 11.32134634
7.07496121 0.01726941 9.68122516
4.76907117 11.54671936 8.21023025
7.04579590 13.81576756 12.65450160
4.76907117 11.54671936 5.26824020
7.24949818 0.19849203 15.60691847
9.45506084 2.42062265 14.41572870
11.68674117 4.62904936 6.73923510
9.35378781 2.29663005 11.31295174
11.68674117 4.62904936 9.68122516
9.38085126 2.32315932 8.21023025
11.68930970 4.57066783 12.62778639
9.38085126 2.32315932 5.26824020
11.85725122 4.77365426 15.57151119
9.34748166 6.75671311 14.32137318
11.68674117 9.24082932 6.73923510
9.38429999 6.95944111 11.29043370
11.68674117 9.24082932 9.68122516
9.38085126 6.93493941 8.21023025
11.72111894 9.27367787 12.63052151
9.38085126 6.93493941 5.26824020
11.51276135 9.06929213 15.54432340
9.37210414 11.54225927 14.51295483
11.68674117 0.01726941 6.73923510
9.40885855 11.57034694 11.34912163
11.68674117 0.01726941 9.68122516
9.38085126 11.54671936 8.21023025
11.71276835 0.05131970 12.67575400
9.38085126 11.54671936 5.26824020
11.60827694 13.83443531 15.62655030
1.53146519 3.73635767 14.17791492
3.76416435 3.32806627 6.73923510
1.16219803 1.31825250 6.73923510
3.32223758 0.89025723 14.13384579
1.55069272 3.70988942 11.19619483
3.76416435 3.32806627 9.68122516
1.16219803 1.31825250 9.68122516
3.36499611 0.92198720 11.18936383
1.45827431 3.62414255 8.21023025
3.82716537 3.21730151 12.66037359
1.06199765 1.39708295 12.67476105
3.46808808 1.02217623 8.21023025
1.45827431 3.62414255 5.26824020
3.71497405 3.18535059 15.63061448
1.18245145 1.40309523 15.67460262
3.46808808 1.02217623 5.26824020
1.61361930 8.34008075 14.14727671
3.76416435 7.93984623 6.73923510
1.16219803 5.93003246 6.73923510
3.41046541 5.52836459 14.20057141
1.56721059 8.32960768 11.19080285
3.76416435 7.93984623 9.68122516
1.16219803 5.93003246 9.68122516
3.37208700 5.54083563 11.19653440
1.45827431 8.23592250 8.21023025
3.87736054 7.86368088 12.69064697
1.09444540 6.03432117 12.65424600
3.46808808 5.63395618 8.21023025
1.45827431 8.23592250 5.26824020
3.75854305 7.88097381 15.67575978
1.07398971 5.93917775 15.59808498
3.46808808 5.63395618 5.26824020
1.51228069 12.87709702 14.15567329
3.76416435 12.55162618 6.73923510
1.16219803 10.54181255 6.73923510
3.40161024 10.22839810 14.17685807
1.53817699 12.93145828 11.17259914
3.76416435 12.55162618 9.68122516
1.16219803 10.54181255 9.68122516
3.38765882 10.15799863 11.18033640
1.45827431 12.84770246 8.21023025
3.86979081 12.46431121 12.65347324
1.06282362 10.61441336 12.64203911
3.46808808 10.24573627 8.21023025
1.45827431 12.84770246 5.26824020
3.89703660 12.67695845 15.59005917
1.00361031 10.47237270 15.58681209
3.46808808 10.24573627 5.26824020
6.10064032 3.64642367 14.17334028
8.37594431 3.32806627 6.73923510
5.77397812 1.31825250 6.73923510
8.03535351 0.99098597 14.15908335
6.14096882 3.70386122 11.17469624
8.37594431 3.32806627 9.68122516
5.77397812 1.31825250 9.68122516
7.99895633 0.93229176 11.17380162
6.07005440 3.62414255 8.21023025
8.46902211 3.24968824 12.63856714
5.67502694 1.39110110 12.65450606
8.07986803 1.02217623 8.21023025
6.07005440 3.62414255 5.26824020
8.53710886 3.48871809 15.52378382
5.64740122 1.20036005 15.61817378
8.07986803 1.02217623 5.26824020
6.17493084 8.33320874 14.22981990
8.37594431 7.93984623 6.73923510
5.77397812 5.93003246 6.73923510
7.89935420 5.52677325 14.13731157
6.16296396 8.32939766 11.19602567
8.37594431 7.93984623 9.68122516
5.77397812 5.93003246 9.68122516
7.96810740 5.53019196 11.19257821
6.07005440 8.23592250 8.21023025
8.44503232 7.82358274 12.64016467
5.67017309 6.00831461 12.67100672
8.07986803 5.63395618 8.21023025
6.07005440 8.23592250 5.26824020
8.50687256 7.89430513 15.69855472
5.78491980 6.00776438 15.70753707
8.07986803 5.63395618 5.26824020
6.21914554 12.96378497 14.13286894
8.37594431 12.55162618 6.73923510
5.77397812 10.54181255 6.73923510
7.99618940 10.11917722 14.19305954
6.17251616 12.93678019 11.18789583
8.37594431 12.55162618 9.68122516
5.77397812 10.54181255 9.68122516
7.98847703 10.15007970 11.19965417
6.07005440 12.84770246 8.21023025
8.47684765 12.46317381 12.68032691
5.70177411 10.63260116 12.65663809
8.07986803 10.24573627 8.21023025
6.07005440 12.84770246 5.26824020
8.33609244 12.45117622 15.67395221
5.77937058 10.67086984 15.64546262
8.07986803 10.24573627 5.26824020
10.85669465 3.73318094 14.11424814
12.98772440 3.32806627 6.73923510
10.38575808 1.31825250 6.73923510
12.61224199 0.92211988 14.18928391
10.78206323 3.71915993 11.17952897
12.98772440 3.32806627 9.68122516
10.38575808 1.31825250 9.68122516
12.60581644 0.92581516 11.19826717
10.68183435 3.62414255 8.21023025
13.09827720 3.24221010 12.65975860
10.31821699 1.42495867 12.64602898
12.69164812 1.02217623 8.21023025
10.68183435 3.62414255 5.26824020
12.99504841 3.28376883 15.66203783
10.39114514 1.45016652 15.63129659
12.69164812 1.02217623 5.26824020
10.75220878 8.25282486 14.11122843
12.98772440 7.93984623 6.73923510
10.38575808 5.93003246 6.73923510
12.61579200 5.61722496 14.12915325
10.76016479 8.31961911 11.17014513
12.98772440 7.93984623 9.68122516
10.38575808 5.93003246 9.68122516
12.61081017 5.55022650 11.17007504
10.68183435 8.23592250 8.21023025
13.09429193 7.86819508 12.63904937
10.26636490 6.00705172 12.64844088
12.69164812 5.63395618 8.21023025
10.68183435 8.23592250 5.26824020
13.12061962 8.04711466 15.61563457
10.23958909 5.82643758 15.52374915
12.69164812 5.63395618 5.26824020
10.72512873 12.95658838 14.19854019
12.98772440 12.55162618 6.73923510
10.38575808 10.54181255 6.73923510
12.52463191 10.13517918 14.13357061
10.77594607 12.94541482 11.19868946
12.98772440 12.55162618 9.68122516
10.38575808 10.54181255 9.68122516
12.59285881 10.15582981 11.17362874
10.68183435 12.84770246 8.21023025
13.05232022 12.44614486 12.65808999
10.28130333 10.62255144 12.67231670
12.69164812 10.24573627 8.21023025
10.68183435 12.84770246 5.26824020
13.00716679 12.52552041 15.61071193
10.37117673 10.57443531 15.69823175
12.69164812 10.24573627 5.26824020
6.82385062 9.03177484 17.50335040
2.77953585 5.05831873 17.42482729
2.91811726 9.90631332 17.34669107
1.83314921 12.94081886 17.25353406
6.58777490 3.68473483 17.24698021
7.79363145 0.89085588 17.25366657
12.16846017 5.50037307 17.27711985
10.85618634 8.20211654 17.13322246
11.37690191 13.57548852 17.42090554
6.03915773 9.56924957 19.94781059
7.57378153 9.28925079 18.85441958
5.00002021 8.03636432 19.74291466
6.67082595 9.70528514 21.71194990
5.29242348 11.16377777 19.35974937
8.44591446 10.46361438 18.69790019
8.32990458 8.08149949 19.21460417
4.86794819 7.74319568 18.69541448
5.43217190 7.18175316 20.26985797
4.00967882 8.21497220 20.17394355
7.12624536 8.77358235 22.07206291
7.38871310 10.52432150 21.84727584
5.81108146 9.91826000 22.36528707
4.28351272 11.26581686 19.78618280
5.87800009 12.03354098 19.68511442
5.19124301 11.19629566 18.26547539
8.93822069 10.61765511 19.54396949
9.08985574 10.27580987 17.97306584
7.93967799 11.33576765 18.46468087
7.70121566 7.21334782 19.16170427
9.18961462 7.92229983 18.34463205
8.70645771 8.18292388 20.10390050
8.99138616 7.95448125 16.53400625
2.38450189 5.86644966 17.71555237
3.70378651 9.47859406 17.70992063
2.16161208 12.04554093 17.48791921
6.97203209 2.79864633 17.45348457
8.73566204 0.79263451 17.47999223
13.03832203 5.31074866 17.66343389
11.30590738 7.33638356 17.31587106
12.03573153 13.01212482 17.85487239
--------------------------------------------------------------------------------------------------------
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 828051. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 41948. kBytes
fftplans : 58450. kBytes
grid : 171640. kBytes
one-center: 3981. kBytes
wavefun : 522032. 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 1835.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2362
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) ---------------------------------------