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 07:40:47
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 0.177 0.334 0.272- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.012 0.166 0.457- 83 1.85 178 1.87 176 1.97 77 1.98 79 2.16 174 2.20 5 3.12 1 3.16
4 0.177 0.334 0.391- 78 1.84 95 1.84 96 1.99 77 1.99 100 2.05 81 2.05 2 2.94 6 2.99
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 1.93 73 1.94 99 1.96 82 1.97 96 2.00 92 2.04 8 2.96 4 2.99
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 1.84 92 1.87 86 1.87 103 1.96 73 2.02 6 2.96 33 3.35 25 3.46
9 0.015 0.506 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 0.177 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 0.499 0.457- 194 1.85 99 1.86 192 1.94 93 2.01 95 2.17 190 2.18 13 3.11 9 3.13
12 0.177 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 0.176 0.666 0.510- 93 1.91 89 1.93 115 1.96 98 1.97 112 1.98 108 2.07 16 2.95 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 1.87 119 1.88 102 1.94 89 2.02 14 2.95 41 3.38 17 3.45
33 3.47
17 0.004 0.831 0.583- 214 1.79 119 1.81 204 1.97 105 2.01 210 2.19 115 2.23 19 3.12 24 3.33
16 3.45
18 0.177 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 0.177 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 0.834 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 0.180 0.002 0.511- 76 1.89 80 1.93 114 1.96 83 1.98 109 2.01 105 2.04 24 2.98 20 2.99
23 0.011 0.834 0.213- 117 1.84 216 1.84 202 2.05 107 2.05 21 2.94
24 0.163 0.990 0.631- 220 1.83 105 1.85 87 1.88 118 1.93 76 2.11 22 2.98 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 0.334 0.272- 139 1.84 122 1.84 152 2.05 133 2.05 148 2.05 129 2.05 28 2.94
27 0.344 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 0.334 0.391- 143 1.84 126 1.84 144 1.97 125 1.99 148 2.05 129 2.05 26 2.94 30 2.97
29 0.344 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 0.510 0.334 0.510- 140 1.93 144 1.94 147 1.96 130 1.97 125 1.97 121 2.05 28 2.97 32 2.99
31 0.344 0.168 0.213- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.496 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 0.343 0.502 0.586- 102 1.79 151 1.83 92 1.98 137 2.00 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 0.344 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 0.344 0.501 0.213- 149 1.84 104 1.84 90 2.05 139 2.05 37 2.94
40 0.506 0.671 0.628- 137 1.84 167 1.85 156 1.88 217 1.97 150 2.05 38 2.94 33 3.41 41 3.42
65 3.43
41 0.347 0.842 0.583- 118 1.78 167 1.84 153 1.95 108 2.02 114 2.18 163 2.25 43 3.13 16 3.38
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 0.344 0.832 0.457- 163 1.85 114 1.87 112 1.94 157 2.01 159 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 0.344 0.834 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 0.998 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 0.344 0.834 0.213- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.523 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 2.20 179 2.21 51 3.11 48 3.35
72 3.45
50 0.844 0.334 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 2.02 175 2.16 126 2.17 53 3.10 49 3.11
52 0.844 0.334 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 0.677 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 0.844 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 0.677 0.168 0.213- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94
56 0.856 0.345 0.628- 188 1.83 182 1.88 223 1.88 199 1.93 169 2.05 54 2.96 9 3.32 1 3.43
57 3.44
57 0.674 0.489 0.578- 199 1.77 140 1.91 150 1.96 185 2.06 195 2.07 146 2.18 59 3.04 64 3.40
56 3.44
58 0.844 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 0.844 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 2.94
61 0.677 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 0.846 0.670 0.509- 208 1.91 204 1.91 194 1.96 211 1.97 189 1.98 185 2.04 64 2.92 60 2.94
63 0.677 0.501 0.213- 197 1.84 152 1.84 138 2.05 187 2.05 61 2.94
64 0.832 0.656 0.627- 185 1.81 215 1.89 198 1.90 224 1.95 204 2.02 62 2.92 57 3.40 65 3.42
9 3.44
65 0.677 0.834 0.586- 166 1.80 215 1.83 201 1.98 156 2.00 162 2.24 211 2.25 67 3.17 72 3.41
64 3.42 40 3.43 48 3.45
66 0.844 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 0.679 0.836 0.458- 211 1.85 162 1.85 205 1.95 160 2.01 207 2.19 158 2.19 69 3.14 65 3.17
68 0.844 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 3.00
69 0.677 0.834 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 0.846 0.003 0.512- 176 1.94 179 1.96 210 1.96 172 1.97 205 1.98 201 2.03 72 2.95 68 3.00
71 0.677 0.834 0.213- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.840 0.001 0.631- 225 1.80 183 1.89 201 1.91 214 1.91 172 1.97 70 2.95 65 3.41 49 3.45
73 0.110 0.270 0.572- 6 1.94 1 1.98 8 2.02
74 0.271 0.240 0.272- 2 1.84 31 2.05 29 2.05
75 0.083 0.095 0.272- 18 1.84 7 2.05 5 2.05
76 0.240 0.064 0.570- 22 1.89 25 1.95 24 2.11
77 0.111 0.268 0.452- 6 1.93 3 1.98 4 1.99
78 0.271 0.240 0.391- 4 1.84 29 2.05 27 2.17
79 0.083 0.095 0.391- 20 1.84 5 2.05 3 2.16
80 0.243 0.066 0.452- 22 1.93 20 1.98 27 1.99
81 0.105 0.262 0.331- 5 1.84 4 2.05 2 2.05
82 0.276 0.232 0.511- 27 1.86 6 1.97 25 2.24
83 0.076 0.101 0.512- 3 1.85 22 1.98 1 2.23
84 0.250 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 0.267 0.230 0.631- 25 1.81 8 1.87
87 0.085 0.102 0.633- 1 1.81 24 1.88
88 0.250 0.074 0.213- 31 1.84 18 2.05
89 0.116 0.603 0.571- 14 1.93 9 1.96 16 2.02
90 0.271 0.574 0.272- 10 1.84 39 2.05 37 2.05
91 0.083 0.428 0.272- 2 1.84 15 2.05 13 2.05
92 0.246 0.400 0.573- 8 1.87 33 1.98 6 2.04
93 0.113 0.602 0.452- 14 1.91 12 1.98 11 2.01
94 0.271 0.574 0.391- 12 1.84 37 2.05 35 2.19
95 0.083 0.428 0.391- 4 1.84 13 2.05 11 2.17
96 0.243 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 0.078 0.436 0.511- 11 1.86 6 1.96 9 2.22
100 0.250 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 0.271 0.569 0.633- 33 1.79 16 1.94
103 0.077 0.429 0.630- 9 1.79 8 1.96
104 0.250 0.407 0.213- 39 1.84 2 2.05
105 0.108 0.931 0.571- 24 1.85 17 2.01 22 2.04
106 0.271 0.907 0.272- 18 1.84 47 2.05 45 2.05
107 0.083 0.762 0.272- 10 1.84 23 2.05 21 2.05
108 0.245 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 0.271 0.907 0.391- 20 1.84 45 2.05 43 2.19
111 0.083 0.762 0.391- 12 1.84 21 2.05 19 2.17
112 0.244 0.734 0.451- 43 1.94 14 1.98 12 1.99
113 0.105 0.928 0.331- 21 1.84 20 2.05 18 2.05
114 0.279 0.901 0.511- 43 1.87 22 1.96 41 2.18
115 0.076 0.767 0.510- 19 1.85 14 1.96 17 2.23
116 0.250 0.740 0.331- 45 1.84 12 2.05 10 2.05
117 0.105 0.928 0.213- 23 1.84 18 2.05
118 0.281 0.916 0.629- 41 1.78 24 1.93
119 0.072 0.757 0.629- 17 1.81 16 1.88
120 0.250 0.740 0.213- 47 1.84 10 2.05
121 0.440 0.263 0.572- 32 1.85 25 2.02 30 2.05
122 0.605 0.240 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 0.580 0.072 0.571- 48 1.83 49 2.03 46 2.06
125 0.443 0.268 0.451- 27 1.95 30 1.97 28 1.99
126 0.605 0.240 0.391- 28 1.84 53 2.05 51 2.17
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 0.438 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 2.20
131 0.410 0.100 0.511- 27 1.86 46 1.97 25 2.21
132 0.583 0.074 0.331- 53 1.84 44 2.05 42 2.05
133 0.438 0.262 0.213- 31 1.84 26 2.05
134 0.616 0.252 0.627- 49 1.79 32 1.94
135 0.408 0.087 0.630- 25 1.80 48 1.89
136 0.583 0.074 0.213- 55 1.84 42 2.05
137 0.446 0.602 0.574- 40 1.84 33 2.00 38 2.07
138 0.605 0.574 0.272- 34 1.84 63 2.05 61 2.05
139 0.417 0.428 0.272- 26 1.84 39 2.05 37 2.05
140 0.570 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 0.428 0.391- 28 1.84 37 2.05 35 2.20
144 0.575 0.400 0.452- 30 1.94 28 1.97 59 2.01
145 0.438 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 2.18
147 0.409 0.434 0.511- 35 1.85 30 1.96 33 2.27
148 0.583 0.407 0.331- 61 1.84 28 2.05 26 2.05
149 0.438 0.595 0.213- 39 1.84 34 2.05
150 0.614 0.570 0.634- 248 1.00 57 1.96 40 2.05
151 0.418 0.434 0.634- 33 1.83 32 1.87
152 0.583 0.407 0.213- 63 1.84 26 2.05
153 0.449 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 1.88 65 2.00 38 2.02
157 0.445 0.935 0.452- 46 1.92 44 1.98 43 2.01
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 0.438 0.928 0.331- 45 1.84 44 2.05 42 2.05
162 0.612 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 0.583 0.740 0.331- 69 1.84 36 2.05 34 2.05
165 0.438 0.928 0.213- 47 1.84 42 2.05
166 0.602 0.900 0.633- 65 1.80 48 1.92
167 0.417 0.771 0.632- 41 1.84 40 1.85
168 0.583 0.740 0.213- 71 1.84 34 2.05
169 0.784 0.270 0.570- 54 1.90 49 1.94 56 2.05
170 0.938 0.240 0.272- 50 1.84 7 2.05 5 2.05
171 0.750 0.095 0.272- 66 1.84 55 2.05 53 2.05
172 0.911 0.067 0.573- 72 1.97 70 1.97 1 2.00
173 0.779 0.269 0.451- 54 1.91 52 1.97 51 2.02
174 0.938 0.240 0.391- 52 1.84 5 2.05 3 2.20
175 0.750 0.095 0.391- 68 1.84 53 2.05 51 2.16
176 0.910 0.067 0.452- 70 1.94 3 1.97 68 1.99
177 0.771 0.262 0.331- 53 1.84 52 2.05 50 2.05
178 0.946 0.234 0.511- 3 1.87 54 1.94 1 2.24
179 0.745 0.103 0.510- 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 0.771 0.262 0.213- 55 1.84 50 2.05
182 0.939 0.238 0.632- 1 1.82 56 1.88
183 0.750 0.104 0.631- 49 1.82 72 1.89
184 0.917 0.074 0.213- 7 1.84 66 2.05
185 0.777 0.596 0.570- 64 1.81 62 2.04 57 2.06
186 0.938 0.574 0.272- 58 1.84 15 2.05 13 2.05
187 0.750 0.428 0.272- 50 1.84 63 2.05 61 2.05
188 0.911 0.406 0.570- 56 1.83 9 2.02 54 2.05
189 0.777 0.601 0.451- 59 1.94 60 1.98 62 1.98
190 0.938 0.574 0.391- 60 1.84 13 2.05 11 2.18
191 0.750 0.428 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 0.771 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 0.741 0.434 0.510- 59 1.88 54 2.02 57 2.07
196 0.917 0.407 0.331- 13 1.84 52 2.05 50 2.05
197 0.771 0.595 0.213- 63 1.84 58 2.05
198 0.948 0.581 0.631- 9 1.82 64 1.90
199 0.739 0.421 0.627- 57 1.77 56 1.93
200 0.917 0.407 0.213- 15 1.84 50 2.05
201 0.775 0.936 0.573- 72 1.91 65 1.98 70 2.03
202 0.938 0.907 0.272- 66 1.84 23 2.05 21 2.05
203 0.750 0.762 0.272- 58 1.84 71 2.05 69 2.05
204 0.905 0.732 0.570- 62 1.91 17 1.97 64 2.02
205 0.778 0.936 0.452- 67 1.95 70 1.98 68 1.99
206 0.938 0.907 0.391- 68 1.84 21 2.05 19 2.17
207 0.750 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 0.771 0.928 0.331- 69 1.84 68 2.05 66 2.05
210 0.943 0.899 0.511- 19 1.87 70 1.96 17 2.19
211 0.743 0.768 0.511- 67 1.85 62 1.97 65 2.25
212 0.917 0.740 0.331- 21 1.84 60 2.05 58 2.05
213 0.771 0.928 0.213- 71 1.84 66 2.05
214 0.938 0.904 0.630- 17 1.79 72 1.91
215 0.749 0.764 0.634- 65 1.83 64 1.89
216 0.917 0.740 0.213- 23 1.84 58 2.05
217 0.492 0.652 0.706- 227 1.72 40 1.97
218 0.203 0.368 0.703- 249 0.92 8 1.84
219 0.212 0.717 0.700- 250 0.96 16 1.87
220 0.131 0.936 0.696- 251 0.98 24 1.83
221 0.475 0.266 0.696- 252 0.99 32 1.83
222 0.563 0.065 0.696- 253 0.97 48 1.87
223 0.879 0.399 0.697- 254 0.97 56 1.88
224 0.784 0.592 0.692- 255 0.99 64 1.95
225 0.830 0.987 0.703- 256 0.97 72 1.80
226 0.442 0.691 0.809- 230 1.85 228 1.86 229 1.88 227 1.90
227 0.554 0.673 0.765- 232 1.44 231 1.45 217 1.72 226 1.90
228 0.370 0.579 0.800- 234 1.09 235 1.09 233 1.09 226 1.86
229 0.487 0.702 0.880- 237 1.10 236 1.10 238 1.10 226 1.88
230 0.386 0.805 0.784- 240 1.10 239 1.10 241 1.10 226 1.85
231 0.614 0.759 0.757- 243 0.89 242 0.90 244 0.99 227 1.45
232 0.609 0.588 0.778- 247 0.86 245 1.06 227 1.44
233 0.358 0.559 0.758- 228 1.09
234 0.403 0.517 0.820- 228 1.09
235 0.299 0.590 0.818- 228 1.09
236 0.522 0.635 0.894- 229 1.10
237 0.538 0.762 0.885- 229 1.10
238 0.425 0.715 0.906- 229 1.10
239 0.313 0.811 0.802- 230 1.10
240 0.427 0.869 0.797- 230 1.10
241 0.379 0.806 0.740- 230 1.10
242 0.653 0.768 0.785- 231 0.90
243 0.649 0.748 0.727- 231 0.89
244 0.581 0.821 0.751- 231 0.99
245 0.567 0.525 0.779- 232 1.06
246 0.669 0.572 0.734-
247 0.641 0.595 0.808- 232 0.86
248 0.635 0.575 0.672- 150 1.00
249 0.180 0.427 0.713- 218 0.92
250 0.270 0.688 0.714- 219 0.96
251 0.155 0.871 0.706- 220 0.98
252 0.503 0.202 0.704- 221 0.99
253 0.631 0.060 0.705- 222 0.97
254 0.942 0.387 0.712- 223 0.97
255 0.817 0.529 0.699- 224 0.99
256 0.879 0.947 0.720- 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)
0.011870800 0.168493740 0.584961480
0.177417520 0.334442850 0.271909320
0.011895480 0.165902090 0.457237480
0.177417520 0.334442850 0.390691410
0.010750850 0.167776180 0.331300370
0.174615440 0.331867030 0.511558500
0.010750850 0.167776180 0.212518280
0.185106150 0.337466130 0.630982240
0.014603480 0.506416460 0.583220250
0.177417520 0.667776180 0.271909320
0.009876640 0.499391650 0.456928340
0.177417520 0.667776180 0.390691410
0.010750850 0.501109520 0.331300370
0.175918930 0.665942660 0.510324470
0.010750850 0.501109520 0.212518280
0.183936540 0.679478230 0.628964980
0.004255160 0.831121000 0.582666610
0.177417520 0.001109520 0.271909320
0.012819390 0.836205080 0.456888700
0.177417520 0.001109520 0.390691410
0.010750850 0.834442850 0.331300370
0.179842380 0.002120730 0.511426300
0.010750850 0.834442850 0.212518280
0.162596300 0.989970290 0.631359560
0.339505890 0.160244080 0.583713830
0.510750850 0.334442850 0.271909320
0.344099040 0.168211660 0.457281500
0.510750850 0.334442850 0.390691410
0.344084180 0.167776180 0.331300370
0.510028810 0.334215450 0.510448810
0.344084180 0.167776180 0.212518280
0.496234200 0.324015310 0.630894270
0.343333080 0.501841810 0.586102640
0.510750850 0.667776180 0.271909320
0.342573610 0.499668410 0.458208350
0.510750850 0.667776180 0.390691410
0.344084180 0.501109520 0.331300370
0.511646460 0.668488730 0.509123670
0.344084180 0.501109520 0.212518280
0.506000950 0.671078660 0.627759020
0.346870710 0.842453260 0.583093200
0.510750850 0.001109520 0.271909320
0.343807890 0.832063290 0.456972850
0.510750850 0.001109520 0.390691410
0.344084180 0.834442850 0.331300370
0.508560440 0.998362710 0.510724000
0.344084180 0.834442850 0.212518280
0.523472220 0.014333310 0.629910190
0.682870110 0.174616320 0.581961230
0.844084180 0.334442850 0.271909320
0.675535720 0.165732710 0.456634430
0.844084180 0.334442850 0.390691410
0.677417520 0.167776180 0.331300370
0.843961100 0.330381980 0.509672070
0.677417520 0.167776180 0.212518280
0.856351980 0.345242660 0.628496440
0.674328010 0.488932720 0.578423660
0.844084180 0.667776180 0.271909320
0.677538990 0.502633490 0.455784000
0.844084180 0.667776180 0.390691410
0.677417520 0.501109520 0.331300370
0.846472820 0.669912330 0.509484080
0.677417520 0.501109520 0.212518280
0.832220460 0.655777650 0.626919820
0.677092670 0.834075640 0.585884890
0.844084180 0.001109520 0.271909320
0.679307030 0.836013430 0.458064110
0.844084180 0.001109520 0.390691410
0.677417520 0.834442850 0.331300370
0.845541690 0.002827930 0.511674530
0.677417520 0.834442850 0.212518280
0.839811080 0.001170930 0.630783550
0.110200850 0.270074270 0.572192920
0.271450850 0.240409520 0.271909320
0.083384180 0.095142850 0.271909320
0.239556250 0.064197960 0.570446890
0.111447330 0.268030330 0.451837680
0.271450850 0.240409520 0.390691410
0.083384180 0.095142850 0.390691410
0.242599930 0.066485690 0.451599500
0.104784180 0.261809520 0.331300370
0.276054980 0.232400560 0.510982710
0.076186940 0.100884340 0.511539730
0.250050850 0.073742850 0.331300370
0.104784180 0.261809520 0.212518280
0.267475550 0.229994810 0.630907920
0.084983680 0.101512780 0.632593300
0.250050850 0.073742850 0.212518280
0.115981090 0.602680480 0.571068300
0.271450850 0.573742850 0.271909320
0.083384180 0.428476180 0.271909320
0.246060670 0.399540360 0.573088190
0.112657930 0.601890580 0.451653650
0.271450850 0.573742850 0.390691410
0.083384180 0.428476180 0.390691410
0.243132010 0.400361340 0.451840200
0.104784180 0.595142850 0.331300370
0.279630080 0.568202990 0.512181830
0.078499120 0.436035510 0.510801070
0.250050850 0.407076180 0.331300370
0.104784180 0.595142850 0.212518280
0.270970000 0.569353720 0.632754210
0.076791820 0.428796310 0.629655400
0.250050850 0.407076180 0.212518280
0.108498110 0.930697240 0.571474920
0.271450850 0.907076180 0.271909320
0.083384180 0.761809520 0.271909320
0.245396070 0.739081740 0.572233360
0.110590960 0.934512460 0.450917120
0.271450850 0.907076180 0.390691410
0.083384180 0.761809520 0.390691410
0.244220560 0.734051930 0.451245730
0.104784180 0.928476180 0.331300370
0.279013090 0.900766590 0.510753730
0.076221710 0.767046160 0.510287350
0.250050850 0.740409520 0.331300370
0.104784180 0.928476180 0.212518280
0.280988300 0.916031540 0.629338770
0.071954400 0.756582460 0.629311590
0.250050850 0.740409520 0.212518280
0.440261830 0.263478520 0.572088700
0.604784180 0.240409520 0.271909320
0.416717520 0.095142850 0.271909320
0.580054160 0.071529640 0.571426600
0.443292500 0.267544050 0.450993850
0.604784180 0.240409520 0.390691410
0.416717520 0.095142850 0.390691410
0.577532420 0.067209910 0.450980650
0.438117520 0.261809520 0.331300370
0.611559490 0.234685360 0.510158750
0.409550280 0.100386300 0.510744370
0.583384180 0.073742850 0.331300370
0.438117520 0.261809520 0.212518280
0.616379810 0.251723090 0.626597250
0.407521300 0.086694560 0.630368570
0.583384180 0.073742850 0.212518280
0.445534170 0.602303830 0.574139920
0.604784180 0.573742850 0.271909320
0.416717520 0.428476180 0.271909320
0.570318330 0.399292990 0.570597930
0.444896860 0.601969730 0.451884890
0.604784180 0.573742850 0.390691410
0.416717520 0.428476180 0.390691410
0.575311750 0.399569600 0.451725520
0.438117520 0.595142850 0.331300370
0.609830990 0.565390990 0.510248330
0.409275900 0.434122710 0.511373160
0.583384180 0.407076180 0.331300370
0.438117520 0.595142850 0.212518280
0.614183430 0.570461630 0.633585990
0.417753060 0.434319690 0.633934820
0.583384180 0.407076180 0.212518280
0.448968930 0.936916960 0.570539540
0.604784180 0.907076180 0.271909320
0.416717520 0.761809520 0.271909320
0.577633670 0.731389970 0.572868530
0.445484950 0.934925240 0.451522380
0.604784180 0.907076180 0.390691410
0.416717520 0.761809520 0.390691410
0.576839460 0.733566230 0.451968750
0.438117520 0.928476180 0.331300370
0.612134300 0.900699930 0.511817680
0.411588490 0.768523550 0.510863270
0.583384180 0.740409520 0.331300370
0.438117520 0.928476180 0.212518280
0.602283900 0.900038890 0.632676420
0.417375700 0.771127820 0.631600020
0.583384180 0.740409520 0.212518280
0.784146890 0.269557610 0.569844830
0.938117520 0.240409520 0.271909320
0.750050850 0.095142850 0.271909320
0.911158060 0.066784730 0.572711840
0.778690270 0.268615050 0.451197380
0.938117520 0.240409520 0.390691410
0.750050850 0.095142850 0.390691410
0.910467320 0.066771900 0.451932230
0.771450850 0.261809520 0.331300370
0.946098370 0.234305640 0.510999380
0.745170440 0.102791450 0.510460850
0.916717520 0.073742850 0.331300370
0.771450850 0.261809520 0.212518280
0.938746610 0.237600260 0.632227100
0.749624270 0.103620940 0.631217330
0.916717520 0.073742850 0.212518280
0.776677280 0.596385760 0.569549960
0.938117520 0.573742850 0.271909320
0.750050850 0.428476180 0.271909320
0.911116730 0.406049710 0.570264000
0.777120470 0.601169990 0.450798490
0.938117520 0.573742850 0.390691410
0.750050850 0.428476180 0.390691410
0.910873140 0.400955250 0.450850270
0.771450850 0.595142850 0.331300370
0.945853810 0.568507380 0.510133810
0.741454480 0.433939960 0.510429260
0.916717520 0.407076180 0.331300370
0.771450850 0.595142850 0.212518280
0.947714000 0.581279580 0.630534320
0.739317670 0.420867540 0.626615940
0.916717520 0.407076180 0.212518280
0.774941520 0.936352500 0.573042140
0.938117520 0.907076180 0.271909320
0.750050850 0.761809520 0.271909320
0.904792570 0.732156510 0.570343430
0.778235300 0.935509150 0.451965750
0.938117520 0.907076180 0.390691410
0.750050850 0.761809520 0.390691410
0.909613810 0.733871700 0.450929410
0.771450850 0.928476180 0.331300370
0.942847850 0.899424930 0.510861630
0.742602890 0.767650990 0.511459970
0.916717520 0.740409520 0.331300370
0.771450850 0.928476180 0.212518280
0.938370990 0.904017840 0.629889910
0.749209550 0.764004930 0.633834880
0.916717520 0.740409520 0.212518280
0.492392080 0.651770730 0.706249600
0.202926170 0.367830370 0.702808830
0.211962690 0.717029350 0.699937730
0.131185720 0.935772100 0.696399190
0.475354900 0.266494790 0.696194030
0.562560840 0.064712130 0.696409210
0.878812790 0.398789350 0.697271580
0.783872170 0.591513820 0.691721830
0.830022560 0.986663630 0.702836250
0.442400020 0.690930270 0.808531960
0.554441020 0.673420220 0.765292280
0.369699080 0.578877980 0.799997260
0.487181050 0.701542780 0.879871690
0.386366020 0.804742490 0.784477870
0.613574320 0.758751960 0.756503220
0.609440310 0.587751190 0.778306860
0.358474950 0.559060050 0.757752160
0.402885540 0.517307500 0.820041280
0.299009190 0.589589790 0.818417260
0.521505770 0.634994330 0.894354390
0.537702600 0.761710360 0.885447470
0.424747270 0.715414480 0.906187090
0.313359950 0.810774610 0.801628640
0.427280930 0.868504140 0.797415320
0.379235420 0.806405400 0.740296410
0.653133990 0.767717120 0.784791100
0.648960760 0.748315790 0.726994310
0.581088860 0.821499810 0.751336270
0.566598600 0.524623140 0.778717760
0.669365400 0.572002300 0.733674480
0.641306120 0.594506210 0.807822190
0.634534950 0.575333760 0.672030860
0.179569270 0.427351880 0.713382340
0.270089240 0.688440910 0.713755550
0.155210850 0.871206500 0.705935720
0.502871450 0.202318950 0.704481430
0.630879090 0.059561120 0.704686160
0.942306780 0.386958040 0.712207700
0.816699510 0.528702980 0.698540680
0.879238810 0.947249090 0.719553690
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)
0.01187080 0.16849374 0.58496148
0.17741752 0.33444285 0.27190932
0.01189548 0.16590209 0.45723748
0.17741752 0.33444285 0.39069141
0.01075085 0.16777618 0.33130037
0.17461544 0.33186703 0.51155850
0.01075085 0.16777618 0.21251828
0.18510615 0.33746613 0.63098224
0.01460348 0.50641646 0.58322025
0.17741752 0.66777618 0.27190932
0.00987664 0.49939165 0.45692834
0.17741752 0.66777618 0.39069141
0.01075085 0.50110952 0.33130037
0.17591893 0.66594266 0.51032447
0.01075085 0.50110952 0.21251828
0.18393654 0.67947823 0.62896498
0.00425516 0.83112100 0.58266661
0.17741752 0.00110952 0.27190932
0.01281939 0.83620508 0.45688870
0.17741752 0.00110952 0.39069141
0.01075085 0.83444285 0.33130037
0.17984238 0.00212073 0.51142630
0.01075085 0.83444285 0.21251828
0.16259630 0.98997029 0.63135956
0.33950589 0.16024408 0.58371383
0.51075085 0.33444285 0.27190932
0.34409904 0.16821166 0.45728150
0.51075085 0.33444285 0.39069141
0.34408418 0.16777618 0.33130037
0.51002881 0.33421545 0.51044881
0.34408418 0.16777618 0.21251828
0.49623420 0.32401531 0.63089427
0.34333308 0.50184181 0.58610264
0.51075085 0.66777618 0.27190932
0.34257361 0.49966841 0.45820835
0.51075085 0.66777618 0.39069141
0.34408418 0.50110952 0.33130037
0.51164646 0.66848873 0.50912367
0.34408418 0.50110952 0.21251828
0.50600095 0.67107866 0.62775902
0.34687071 0.84245326 0.58309320
0.51075085 0.00110952 0.27190932
0.34380789 0.83206329 0.45697285
0.51075085 0.00110952 0.39069141
0.34408418 0.83444285 0.33130037
0.50856044 0.99836271 0.51072400
0.34408418 0.83444285 0.21251828
0.52347222 0.01433331 0.62991019
0.68287011 0.17461632 0.58196123
0.84408418 0.33444285 0.27190932
0.67553572 0.16573271 0.45663443
0.84408418 0.33444285 0.39069141
0.67741752 0.16777618 0.33130037
0.84396110 0.33038198 0.50967207
0.67741752 0.16777618 0.21251828
0.85635198 0.34524266 0.62849644
0.67432801 0.48893272 0.57842366
0.84408418 0.66777618 0.27190932
0.67753899 0.50263349 0.45578400
0.84408418 0.66777618 0.39069141
0.67741752 0.50110952 0.33130037
0.84647282 0.66991233 0.50948408
0.67741752 0.50110952 0.21251828
0.83222046 0.65577765 0.62691982
0.67709267 0.83407564 0.58588489
0.84408418 0.00110952 0.27190932
0.67930703 0.83601343 0.45806411
0.84408418 0.00110952 0.39069141
0.67741752 0.83444285 0.33130037
0.84554169 0.00282793 0.51167453
0.67741752 0.83444285 0.21251828
0.83981108 0.00117093 0.63078355
0.11020085 0.27007427 0.57219292
0.27145085 0.24040952 0.27190932
0.08338418 0.09514285 0.27190932
0.23955625 0.06419796 0.57044689
0.11144733 0.26803033 0.45183768
0.27145085 0.24040952 0.39069141
0.08338418 0.09514285 0.39069141
0.24259993 0.06648569 0.45159950
0.10478418 0.26180952 0.33130037
0.27605498 0.23240056 0.51098271
0.07618694 0.10088434 0.51153973
0.25005085 0.07374285 0.33130037
0.10478418 0.26180952 0.21251828
0.26747555 0.22999481 0.63090792
0.08498368 0.10151278 0.63259330
0.25005085 0.07374285 0.21251828
0.11598109 0.60268048 0.57106830
0.27145085 0.57374285 0.27190932
0.08338418 0.42847618 0.27190932
0.24606067 0.39954036 0.57308819
0.11265793 0.60189058 0.45165365
0.27145085 0.57374285 0.39069141
0.08338418 0.42847618 0.39069141
0.24313201 0.40036134 0.45184020
0.10478418 0.59514285 0.33130037
0.27963008 0.56820299 0.51218183
0.07849912 0.43603551 0.51080107
0.25005085 0.40707618 0.33130037
0.10478418 0.59514285 0.21251828
0.27097000 0.56935372 0.63275421
0.07679182 0.42879631 0.62965540
0.25005085 0.40707618 0.21251828
0.10849811 0.93069724 0.57147492
0.27145085 0.90707618 0.27190932
0.08338418 0.76180952 0.27190932
0.24539607 0.73908174 0.57223336
0.11059096 0.93451246 0.45091712
0.27145085 0.90707618 0.39069141
0.08338418 0.76180952 0.39069141
0.24422056 0.73405193 0.45124573
0.10478418 0.92847618 0.33130037
0.27901309 0.90076659 0.51075373
0.07622171 0.76704616 0.51028735
0.25005085 0.74040952 0.33130037
0.10478418 0.92847618 0.21251828
0.28098830 0.91603154 0.62933877
0.07195440 0.75658246 0.62931159
0.25005085 0.74040952 0.21251828
0.44026183 0.26347852 0.57208870
0.60478418 0.24040952 0.27190932
0.41671752 0.09514285 0.27190932
0.58005416 0.07152964 0.57142660
0.44329250 0.26754405 0.45099385
0.60478418 0.24040952 0.39069141
0.41671752 0.09514285 0.39069141
0.57753242 0.06720991 0.45098065
0.43811752 0.26180952 0.33130037
0.61155949 0.23468536 0.51015875
0.40955028 0.10038630 0.51074437
0.58338418 0.07374285 0.33130037
0.43811752 0.26180952 0.21251828
0.61637981 0.25172309 0.62659725
0.40752130 0.08669456 0.63036857
0.58338418 0.07374285 0.21251828
0.44553417 0.60230383 0.57413992
0.60478418 0.57374285 0.27190932
0.41671752 0.42847618 0.27190932
0.57031833 0.39929299 0.57059793
0.44489686 0.60196973 0.45188489
0.60478418 0.57374285 0.39069141
0.41671752 0.42847618 0.39069141
0.57531175 0.39956960 0.45172552
0.43811752 0.59514285 0.33130037
0.60983099 0.56539099 0.51024833
0.40927590 0.43412271 0.51137316
0.58338418 0.40707618 0.33130037
0.43811752 0.59514285 0.21251828
0.61418343 0.57046163 0.63358599
0.41775306 0.43431969 0.63393482
0.58338418 0.40707618 0.21251828
0.44896893 0.93691696 0.57053954
0.60478418 0.90707618 0.27190932
0.41671752 0.76180952 0.27190932
0.57763367 0.73138997 0.57286853
0.44548495 0.93492524 0.45152238
0.60478418 0.90707618 0.39069141
0.41671752 0.76180952 0.39069141
0.57683946 0.73356623 0.45196875
0.43811752 0.92847618 0.33130037
0.61213430 0.90069993 0.51181768
0.41158849 0.76852355 0.51086327
0.58338418 0.74040952 0.33130037
0.43811752 0.92847618 0.21251828
0.60228390 0.90003889 0.63267642
0.41737570 0.77112782 0.63160002
0.58338418 0.74040952 0.21251828
0.78414689 0.26955761 0.56984483
0.93811752 0.24040952 0.27190932
0.75005085 0.09514285 0.27190932
0.91115806 0.06678473 0.57271184
0.77869027 0.26861505 0.45119738
0.93811752 0.24040952 0.39069141
0.75005085 0.09514285 0.39069141
0.91046732 0.06677190 0.45193223
0.77145085 0.26180952 0.33130037
0.94609837 0.23430564 0.51099938
0.74517044 0.10279145 0.51046085
0.91671752 0.07374285 0.33130037
0.77145085 0.26180952 0.21251828
0.93874661 0.23760026 0.63222710
0.74962427 0.10362094 0.63121733
0.91671752 0.07374285 0.21251828
0.77667728 0.59638576 0.56954996
0.93811752 0.57374285 0.27190932
0.75005085 0.42847618 0.27190932
0.91111673 0.40604971 0.57026400
0.77712047 0.60116999 0.45079849
0.93811752 0.57374285 0.39069141
0.75005085 0.42847618 0.39069141
0.91087314 0.40095525 0.45085027
0.77145085 0.59514285 0.33130037
0.94585381 0.56850738 0.51013381
0.74145448 0.43393996 0.51042926
0.91671752 0.40707618 0.33130037
0.77145085 0.59514285 0.21251828
0.94771400 0.58127958 0.63053432
0.73931767 0.42086754 0.62661594
0.91671752 0.40707618 0.21251828
0.77494152 0.93635250 0.57304214
0.93811752 0.90707618 0.27190932
0.75005085 0.76180952 0.27190932
0.90479257 0.73215651 0.57034343
0.77823530 0.93550915 0.45196575
0.93811752 0.90707618 0.39069141
0.75005085 0.76180952 0.39069141
0.90961381 0.73387170 0.45092941
0.77145085 0.92847618 0.33130037
0.94284785 0.89942493 0.51086163
0.74260289 0.76765099 0.51145997
0.91671752 0.74040952 0.33130037
0.77145085 0.92847618 0.21251828
0.93837099 0.90401784 0.62988991
0.74920955 0.76400493 0.63383488
0.91671752 0.74040952 0.21251828
0.49239208 0.65177073 0.70624960
0.20292617 0.36783037 0.70280883
0.21196269 0.71702935 0.69993773
0.13118572 0.93577210 0.69639919
0.47535490 0.26649479 0.69619403
0.56256084 0.06471213 0.69640921
0.87881279 0.39878935 0.69727158
0.78387217 0.59151382 0.69172183
0.83002256 0.98666363 0.70283625
0.44240002 0.69093027 0.80853196
0.55444102 0.67342022 0.76529228
0.36969908 0.57887798 0.79999726
0.48718105 0.70154278 0.87987169
0.38636602 0.80474249 0.78447787
0.61357432 0.75875196 0.75650322
0.60944031 0.58775119 0.77830686
0.35847495 0.55906005 0.75775216
0.40288554 0.51730750 0.82004128
0.29900919 0.58958979 0.81841726
0.52150577 0.63499433 0.89435439
0.53770260 0.76171036 0.88544747
0.42474727 0.71541448 0.90618709
0.31335995 0.81077461 0.80162864
0.42728093 0.86850414 0.79741532
0.37923542 0.80640540 0.74029641
0.65313399 0.76771712 0.78479110
0.64896076 0.74831579 0.72699431
0.58108886 0.82149981 0.75133627
0.56659860 0.52462314 0.77871776
0.66936540 0.57200230 0.73367448
0.64130612 0.59450621 0.80782219
0.63453495 0.57533376 0.67203086
0.17956927 0.42735188 0.71338234
0.27008924 0.68844091 0.71375555
0.15521085 0.87120650 0.70593572
0.50287145 0.20231895 0.70448143
0.63087909 0.05956112 0.70468616
0.94230678 0.38695804 0.71220770
0.81669951 0.52870298 0.69854068
0.87923881 0.94724909 0.71955369
position of ions in cartesian coordinates (Angst):
0.16423655 2.33116818 14.48830254
2.45463171 4.62713054 6.73463916
0.16457801 2.29531182 11.32483962
2.45463171 4.62713054 9.67662922
0.14874167 2.32124049 8.20563431
2.41586398 4.59149319 12.67026047
0.14874167 2.32124049 5.26364426
2.56100652 4.66895865 15.62814288
0.20204411 7.00644391 14.44517582
2.45463171 9.23891049 6.73463916
0.13664667 6.90925327 11.31718285
2.45463171 9.23891049 9.67662922
0.14874167 6.93302059 8.20563431
2.43389821 9.21354312 12.63969606
0.14874167 6.93302059 5.26364426
2.54482457 9.40081233 15.57817947
0.05887159 11.49884162 14.43146329
2.45463171 0.01535059 6.73463916
0.17736062 11.56918159 11.31620105
2.45463171 0.01535059 9.67662922
0.14874167 11.54480054 8.20563431
2.48818047 0.02934102 12.66698614
0.14874167 11.54480054 5.26364426
2.24957509 13.69657555 15.63748833
4.69717942 2.21703133 14.45740079
7.06641167 4.62713054 6.73463916
4.76072721 2.32726551 11.32592990
7.06641167 4.62713054 9.67662922
4.76052162 2.32124049 8.20563431
7.05642200 4.62398438 12.64277571
4.76052162 2.32124049 5.26364426
6.86556888 4.48286198 15.62596404
4.75012990 6.94315207 14.51656674
7.06641167 9.23891049 6.73463916
4.73962237 6.91308234 11.34888608
7.06641167 9.23891049 9.67662922
4.76052162 6.93302059 8.20563431
7.07880273 9.24876887 12.60995469
4.76052162 6.93302059 5.26364426
7.00069518 9.28460143 15.54831030
4.79907421 11.65562729 14.44202905
7.06641167 0.01535059 6.73463916
4.75669905 11.51187852 11.31828527
7.06641167 0.01535059 9.67662922
4.76052162 11.54480054 8.20563431
7.03610660 13.81268754 12.64959160
4.76052162 11.54480054 5.26364426
7.24241614 0.19830622 15.60159039
9.44774015 2.41587616 14.41399247
11.67819162 4.62713054 6.73463916
9.34626637 2.29296839 11.30990330
11.67819162 4.62713054 9.67662922
9.37230171 2.32124049 8.20563431
11.67648877 4.57094702 12.62353744
9.37230171 2.32124049 5.26364426
11.84792080 4.77654958 15.56657469
9.32955729 6.76455042 14.32637407
11.67819162 9.23891049 6.73463916
9.37398229 6.95410523 11.28883988
11.67819162 9.23891049 9.67662922
9.37230171 6.93302059 8.20563431
11.71123927 9.26846486 12.61888131
9.37230171 6.93302059 5.26364426
11.51405302 9.07290675 15.52752502
9.36780730 11.53972007 14.51117352
11.67819162 0.01535059 6.73463916
9.39844372 11.56653005 11.34531355
11.67819162 0.01535059 9.67662922
9.37230171 11.54480054 8.20563431
11.69835677 0.03912537 12.67313429
9.37230171 11.54480054 5.26364426
11.61907183 0.01620021 15.62322174
1.52466623 3.73656935 14.17205135
3.75561480 3.32614745 6.73463916
1.15364848 1.31633368 6.73463916
3.31434217 0.88820060 14.12880575
1.54191170 3.70829075 11.19109758
3.75561480 3.32614745 9.67662922
1.15364848 1.31633368 9.67662922
3.35645252 0.91985213 11.18519835
1.44972476 3.62222372 8.20563431
3.81931451 3.21534076 12.65599932
1.05407222 1.39576914 12.66979557
3.45953853 1.02025740 8.20563431
1.44972476 3.62222372 5.26364426
3.70061518 3.18205639 15.62630213
1.17577811 1.40446383 15.66804555
3.45953853 1.02025740 5.26364426
1.60463781 8.33828935 14.14419681
3.75561480 7.93792740 6.73463916
1.15364848 5.92811363 6.73463916
3.40433303 5.52777672 14.19422537
1.55866077 8.32736082 11.18653954
3.75561480 7.93792740 9.67662922
1.15364848 5.92811363 9.67662922
3.36381402 5.53913526 11.19116000
1.44972476 8.23400368 8.20563431
3.86877723 7.86128156 12.68569908
1.08606201 6.03269953 12.65150047
3.45953853 5.63203736 8.20563431
1.44972476 8.23400368 5.26364426
3.74896208 7.87720230 15.67203096
1.06244094 5.93254274 15.59527976
3.45953853 5.63203736 5.26364426
1.50110824 12.87651275 14.15426796
3.75561480 12.54970736 6.73463916
1.15364848 10.53989372 6.73463916
3.39513806 10.22544716 14.17305297
1.53006353 12.92929762 11.16829719
3.75561480 12.54970736 9.67662922
1.15364848 10.53989372 9.67662922
3.37887448 10.15585803 11.17643619
1.44972476 12.84578363 8.20563431
3.86024096 12.46241203 12.65032795
1.05455327 10.61234442 12.63877667
3.45953853 10.24381745 8.20563431
1.44972476 12.84578363 5.26364426
3.88756867 12.67360781 15.58743748
0.99551359 10.46757557 15.58676429
3.45953853 10.24381745 5.26364426
6.09117211 3.64531491 14.16947004
8.36739476 3.32614745 6.73463916
5.76542857 1.31633368 6.73463916
8.02524652 0.98963689 14.15307117
6.13310246 3.70156290 11.17019764
8.36739476 3.32614745 9.67662922
5.76542857 1.31633368 9.67662922
7.99035739 0.92987196 11.16987070
6.06150485 3.62222372 8.20563431
8.46113347 3.24695175 12.63559151
5.66626737 1.38887859 12.65009613
8.07131848 1.02025740 8.20563431
6.06150485 3.62222372 5.26364426
8.52782424 3.48267454 15.51953562
5.63819574 1.19944871 15.61294353
8.07131848 1.02025740 5.26364426
6.16411672 8.33307827 14.22027457
8.36739476 7.93792740 6.73463916
5.76542857 5.92811363 6.73463916
7.89054800 5.52435428 14.13254671
6.15529932 8.32845588 11.19226688
8.36739476 7.93792740 9.67662922
5.76542857 5.92811363 9.67662922
7.95963367 5.52818127 11.18831961
6.06150485 8.23400368 8.20563431
8.43721909 7.82237658 12.63781023
5.66247123 6.00623529 12.66566997
8.07131848 5.63203736 8.20563431
6.06150485 8.23400368 5.26364426
8.49743658 7.89253061 15.69263246
5.77975562 6.00896058 15.70127226
8.07131848 5.63203736 5.26364426
6.21163780 12.96256469 14.13110051
8.36739476 12.54970736 6.73463916
5.76542857 10.53989372 6.73463916
7.99175822 10.11902891 14.18878484
6.16343575 12.93500857 11.18328825
8.36739476 12.54970736 9.67662922
5.76542857 10.53989372 9.67662922
7.98077005 10.14913820 11.19434392
6.06150485 12.84578363 8.20563431
8.46908617 12.46148977 12.67667983
5.69446670 10.63278461 12.65304104
8.07131848 10.24381745 8.20563431
6.06150485 12.84578363 5.26364426
8.33280253 12.45234406 15.67010426
5.77453472 10.66881557 15.64344403
8.07131848 10.24381745 5.26364426
10.84893883 3.72942118 14.11389396
12.97917485 3.32614745 6.73463916
10.37720853 1.31633368 6.73463916
12.60618155 0.92398945 14.18490394
10.77344464 3.71638055 11.17523866
12.97917485 3.32614745 9.67662922
10.37720853 1.31633368 9.67662922
12.59662493 0.92381194 11.19343940
10.67328480 3.62222372 8.20563431
13.08959262 3.24169819 12.65641220
10.30968640 1.42215466 12.64307391
12.68309857 1.02025740 8.20563431
10.67328480 3.62222372 5.26364426
12.98787852 3.28728038 15.65897552
10.37130665 1.43363094 15.63396558
12.68309857 1.02025740 5.26364426
10.74559424 8.25119976 14.10659063
12.97917485 7.93792740 6.73463916
10.37720853 5.92811363 6.73463916
12.60560974 5.61783579 14.12427594
10.75172592 8.31739121 11.16535897
12.97917485 7.93792740 9.67662922
10.37720853 5.92811363 9.67662922
12.60223959 5.54735221 11.16664145
10.67328480 8.23400368 8.20563431
13.08620905 7.86549289 12.63497380
10.25827483 6.00370689 12.64229149
12.68309857 5.63203736 8.20563431
10.67328480 8.23400368 5.26364426
13.11194541 8.04220062 15.61704882
10.22871133 5.82284551 15.51999854
12.68309857 5.63203736 5.26364426
10.72157941 12.95475520 14.19308480
12.97917485 12.54970736 6.73463916
10.37720853 10.53989372 6.73463916
12.51811284 10.12963425 14.12624326
10.76714998 12.94308716 11.19426962
12.97917485 12.54970736 9.67662922
10.37720853 10.53989372 9.67662922
12.58481633 10.15336449 11.16860159
10.67328480 12.84578363 8.20563431
13.04462057 12.44384971 12.65300042
10.27416347 10.62071245 12.66782008
12.68309857 10.24381745 8.20563431
10.67328480 12.84578363 5.26364426
12.98268169 12.50739418 15.60108810
10.36556886 10.57026797 15.69879695
12.68309857 10.24381745 5.26364426
6.81241184 9.01746965 17.49236184
2.80755256 5.08905823 17.40714099
2.93257588 9.92034485 17.33602970
1.81499904 12.94672517 17.24838728
6.57669666 3.68704603 17.24330589
7.78322049 0.89531432 17.24863546
12.15867375 5.51738625 17.26999460
10.84513799 8.18379481 17.13253862
11.48364433 13.65082679 17.40782013
6.12075469 9.55925520 20.02568724
7.67088002 9.31699771 18.95472858
5.11491247 8.00897367 19.81430014
6.74031547 9.70608289 21.79262682
5.34550525 11.13388596 19.42991651
8.48900933 10.49759134 18.73704149
8.43181390 8.13173755 19.27707318
4.95962281 7.73478587 18.76797519
5.57405843 7.15712515 20.31074962
4.13689381 8.15717521 20.27052596
7.21520964 8.78536245 22.15133376
7.43929829 10.53852181 21.93072752
5.87652289 9.89800257 22.44440560
4.33544145 11.21734239 19.85470609
5.91157694 12.01605007 19.75035075
5.24685098 11.15689289 18.33563187
9.03633082 10.62162738 19.43767457
8.97859276 10.35320338 18.00616599
8.03956195 11.36572918 18.60906668
7.83908427 7.25833951 19.28725033
9.26089789 7.91384630 18.17162017
8.87268821 8.22519555 20.00810769
8.77900678 7.95993818 16.64483346
2.48440190 5.91255856 17.66902526
3.73677647 9.52481406 17.67826891
2.14739488 12.05343814 17.48458768
6.95739749 2.79915146 17.44856788
8.72842671 0.82404835 17.45363862
13.03713469 5.35369605 17.63993183
11.29931540 7.31478549 17.30142762
12.16456788 13.10551322 17.82187701
--------------------------------------------------------------------------------------------------------
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 828100. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 41997. 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 2374
Maximum index for augmentation-charges 1763 (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) ---------------------------------------