vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.06.30 00:44:03
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 2
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 1.84 120 2.05 101 2.05 116 2.05 97 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 1.99 116 2.05 97 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 2.94 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 1.79 119 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- 106 1.84 75 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- 110 1.84 79 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 1.84 111 2.05 206 2.05 107 2.05 202 2.05 23 2.94 19 3.11
22 0.180 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 1.84 107 2.05 202 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- 122 1.84 139 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- 126 1.84 143 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 78 2.05 127 2.05 74 2.05 123 2.05 31 2.94 27 3.12
30 0.510 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 74 2.05 123 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- 100 1.84 145 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- 104 1.84 149 1.84 90 2.05 139 2.05 37 2.94
40 0.506 0.672 0.628- 137 1.83 167 1.85 156 1.87 217 1.98 150 2.05 38 2.94 33 3.41 41 3.42
65 3.43
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 2.20 179 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- 177 1.84 132 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- 181 1.84 136 1.84 171 2.05 122 2.05 53 2.94
56 0.857 0.345 0.629- 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 3.43
57 0.675 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- 203 1.84 186 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- 207 1.84 190 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 1.84 191 2.05 142 2.05 187 2.05 138 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 1.84 187 2.05 138 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 3.43 64 3.43 48 3.45
66 0.845 0.001 0.272- 171 1.84 202 1.84 213 2.05 184 2.05 209 2.05 180 2.05 68 2.94
67 0.680 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 3.16
68 0.845 0.001 0.391- 175 1.84 206 1.84 205 1.99 176 1.99 209 2.05 180 2.05 66 2.94 70 3.00
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 0.846 0.004 0.512- 176 1.94 179 1.96 172 1.97 210 1.97 205 1.99 201 2.04 72 2.95 68 3.00
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 0.000 0.631- 225 1.83 183 1.89 201 1.90 214 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 0.268 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 0.246 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 0.072 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 2.20
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 0.574- 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 2.05
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 0.449 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 1.87 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 0.602 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 1.97 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 0.596 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 1.83 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 1.90 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 1.95 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 1.79 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 1.58 40 1.98
218 0.201 0.366 0.703- 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 0.879 0.398 0.698- 254 0.97 56 1.88
224 0.785 0.593 0.692- 255 0.99 64 1.93
225 0.823 0.982 0.703- 256 0.97 72 1.83
226 0.437 0.692 0.806- 230 1.86 228 1.86 229 1.88 227 1.90
227 0.548 0.672 0.762- 231 1.47 232 1.47 217 1.58 226 1.90
228 0.362 0.581 0.797- 234 1.09 235 1.09 233 1.10 226 1.86
229 0.483 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 0.611 0.756 0.755- 243 0.98 242 0.99 244 1.03 227 1.47
232 0.603 0.584 0.776- 247 0.97 245 1.07 246 1.24 227 1.47
233 0.353 0.560 0.755- 228 1.10
234 0.394 0.519 0.819- 228 1.09
235 0.291 0.593 0.815- 228 1.09
236 0.516 0.634 0.892- 229 1.10
237 0.534 0.761 0.882- 229 1.10
238 0.421 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 0.376 0.809 0.738- 230 1.10
242 0.647 0.768 0.789- 231 0.99
243 0.656 0.743 0.726- 231 0.98
244 0.575 0.820 0.746- 231 1.03
245 0.558 0.522 0.774- 232 1.07
246 0.665 0.573 0.740- 232 1.24
247 0.631 0.592 0.811- 232 0.97
248 0.648 0.575 0.668- 150 0.97
249 0.173 0.425 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 0.058 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 0.871 0.941 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)
0.012305220 0.168149800 0.585093880
0.177966810 0.334566130 0.272074260
0.012814550 0.166155210 0.457355160
0.177966810 0.334566130 0.390856350
0.011300140 0.167899460 0.331465310
0.175231030 0.332214400 0.511827840
0.011300140 0.167899460 0.212683220
0.185211010 0.336929430 0.631170940
0.015025950 0.506536700 0.583315960
0.177966810 0.667899460 0.272074260
0.010359480 0.499621620 0.457057840
0.177966810 0.667899460 0.390856350
0.011300140 0.501232800 0.331465310
0.176495970 0.666248530 0.510437460
0.011300140 0.501232800 0.212683220
0.184114400 0.679398400 0.629011400
0.004565560 0.831412420 0.582779000
0.177966810 0.001232800 0.272074260
0.013235870 0.836356380 0.457037130
0.177966810 0.001232800 0.390856350
0.011300140 0.834566130 0.331465310
0.180469870 0.002112780 0.511622900
0.011300140 0.834566130 0.212683220
0.163039260 0.989881030 0.631557630
0.340178360 0.160258470 0.583840450
0.511300140 0.334566130 0.272074260
0.344533670 0.168345290 0.457444030
0.511300140 0.334566130 0.390856350
0.344633470 0.167899460 0.331465310
0.510488030 0.334423080 0.510555940
0.344633470 0.167899460 0.212683220
0.496725750 0.324117930 0.631067480
0.343746170 0.501792540 0.586321670
0.511300140 0.667899460 0.272074260
0.343037610 0.499826130 0.458389420
0.511300140 0.667899460 0.390856350
0.344633470 0.501232800 0.331465310
0.512180510 0.668412420 0.509241210
0.344633470 0.501232800 0.212683220
0.506450830 0.671646240 0.627878410
0.347250200 0.842612950 0.583123980
0.511300140 0.001232800 0.272074260
0.344535480 0.832112440 0.457081970
0.511300140 0.001232800 0.390856350
0.344633470 0.834566130 0.331465310
0.509178020 0.998559540 0.510898580
0.344633470 0.834566130 0.212683220
0.523922340 0.014345120 0.630098760
0.683337060 0.174921250 0.582023160
0.844633470 0.334566130 0.272074260
0.676016420 0.165965740 0.456742790
0.844633470 0.334566130 0.390856350
0.677966810 0.167899460 0.331465310
0.844780440 0.330364260 0.509824480
0.677966810 0.167899460 0.212683220
0.856949930 0.345059530 0.628675960
0.675495100 0.488422720 0.578247290
0.844633470 0.667899460 0.272074260
0.678198310 0.502975050 0.455839790
0.844633470 0.667899460 0.390856350
0.677966810 0.501232800 0.331465310
0.847103290 0.670243530 0.509900170
0.677966810 0.501232800 0.212683220
0.832114690 0.655526460 0.627543450
0.677373210 0.834239520 0.585949300
0.844633470 0.001232800 0.272074260
0.679970530 0.836257290 0.458199590
0.844633470 0.001232800 0.390856350
0.677966810 0.834566130 0.331465310
0.846462030 0.003607050 0.511768320
0.677966810 0.834566130 0.212683220
0.839125100 0.000085300 0.630874060
0.110633660 0.270061080 0.572401580
0.272000140 0.240532800 0.272074260
0.083933470 0.095266130 0.272074260
0.240059840 0.064329410 0.570626480
0.112007290 0.268132570 0.452019750
0.272000140 0.240532800 0.390856350
0.083933470 0.095266130 0.390856350
0.243145960 0.066621780 0.451748100
0.105333470 0.261932800 0.331465310
0.276556510 0.232525430 0.511138710
0.076693720 0.100968350 0.511716680
0.250600140 0.073866130 0.331465310
0.105333470 0.261932800 0.212683220
0.268391610 0.230203460 0.631061050
0.085409090 0.101425370 0.632827290
0.250600140 0.073866130 0.212683220
0.116554850 0.602795120 0.571178700
0.272000140 0.573866130 0.272074260
0.083933470 0.428599460 0.272074260
0.246453570 0.399578660 0.573314480
0.113203540 0.602034030 0.451805850
0.272000140 0.573866130 0.390856350
0.083933470 0.428599460 0.390856350
0.243660580 0.400469950 0.452032180
0.105333470 0.595266130 0.331465310
0.280176910 0.568356520 0.512358110
0.079033990 0.436138350 0.510898860
0.250600140 0.407199460 0.331465310
0.105333470 0.595266130 0.212683220
0.271581530 0.569595550 0.632886790
0.077529300 0.429220500 0.629755380
0.250600140 0.407199460 0.212683220
0.109209750 0.930734660 0.571524990
0.272000140 0.907199460 0.272074260
0.083933470 0.761932800 0.272074260
0.245810150 0.739270320 0.572369010
0.111107900 0.934650090 0.451070620
0.272000140 0.907199460 0.390856350
0.083933470 0.761932800 0.390856350
0.244782060 0.734188430 0.451385030
0.105333470 0.928599460 0.331465310
0.279622000 0.900887620 0.510865840
0.076750160 0.767178350 0.510403490
0.250600140 0.740532800 0.331465310
0.105333470 0.928599460 0.212683220
0.281591070 0.916245220 0.629432280
0.072472600 0.756887810 0.629313560
0.250600140 0.740532800 0.212683220
0.440865730 0.263549150 0.572226560
0.605333470 0.240532800 0.272074260
0.417266810 0.095266130 0.272074260
0.580697940 0.071615340 0.571641420
0.443795340 0.267690970 0.451154720
0.605333470 0.240532800 0.390856350
0.417266810 0.095266130 0.390856350
0.578081290 0.067364570 0.451120930
0.438666810 0.261932800 0.331465310
0.612062260 0.234860310 0.510265100
0.410107560 0.100529100 0.510901420
0.583933470 0.073866130 0.331465310
0.438666810 0.261932800 0.212683220
0.616972680 0.252108260 0.626748820
0.408108950 0.086751730 0.630555240
0.583933470 0.073866130 0.212683220
0.446226600 0.602312660 0.574480830
0.605333470 0.573866130 0.272074260
0.417266810 0.428599460 0.272074260
0.570883590 0.399450080 0.570768410
0.445387660 0.602030720 0.452019480
0.605333470 0.573866130 0.390856350
0.417266810 0.428599460 0.390856350
0.575853060 0.399698090 0.451877690
0.438666810 0.595266130 0.331465310
0.610328410 0.565467430 0.510333660
0.409766430 0.434255270 0.511563160
0.583933470 0.407199460 0.331465310
0.438666810 0.595266130 0.212683220
0.614726400 0.570586770 0.633775690
0.418083170 0.434243630 0.634157710
0.583933470 0.407199460 0.212683220
0.449448520 0.936994250 0.570602970
0.605333470 0.907199460 0.272074260
0.417266810 0.761932800 0.272074260
0.577911990 0.731392090 0.573023220
0.446065060 0.935038090 0.451686810
0.605333470 0.907199460 0.390856350
0.417266810 0.761932800 0.390856350
0.577331380 0.733625880 0.452158610
0.438666810 0.928599460 0.331465310
0.612629140 0.900806750 0.511947030
0.412054730 0.768511480 0.510991440
0.583933470 0.740532800 0.331465310
0.438666810 0.928599460 0.212683220
0.602494830 0.899965320 0.632814090
0.417684010 0.771256100 0.631671510
0.583933470 0.740532800 0.212683220
0.784641180 0.269796770 0.569857190
0.938666810 0.240532800 0.272074260
0.750600140 0.095266130 0.272074260
0.911546080 0.066666440 0.572867760
0.779239980 0.268792920 0.451350360
0.938666810 0.240532800 0.390856350
0.750600140 0.095266130 0.390856350
0.911052740 0.066899540 0.452104840
0.772000140 0.261932800 0.331465310
0.946653270 0.234338420 0.511118530
0.745715140 0.102970990 0.510565930
0.917266810 0.073866130 0.331465310
0.772000140 0.261932800 0.212683220
0.939203610 0.237375010 0.632335970
0.750881510 0.104684600 0.631119890
0.917266810 0.073866130 0.212683220
0.777096660 0.596487070 0.569710460
0.938666810 0.573866130 0.272074260
0.750600140 0.428599460 0.272074260
0.911766550 0.406011020 0.570437420
0.777658800 0.601311920 0.450969230
0.938666810 0.573866130 0.390856350
0.750600140 0.428599460 0.390856350
0.911419400 0.401139130 0.450972750
0.772000140 0.595266130 0.331465310
0.946370790 0.568679440 0.510279070
0.741968560 0.434154620 0.510651500
0.917266810 0.407199460 0.331465310
0.772000140 0.595266130 0.212683220
0.948275820 0.581591050 0.630481290
0.740001190 0.421101720 0.626744220
0.917266810 0.407199460 0.212683220
0.775166500 0.936467620 0.573237390
0.938666810 0.907199460 0.272074260
0.750600140 0.761932800 0.272074260
0.905211000 0.732511110 0.570603950
0.778796140 0.935657190 0.452123670
0.938666810 0.907199460 0.390856350
0.750600140 0.761932800 0.390856350
0.910126200 0.734029210 0.451108300
0.772000140 0.928599460 0.331465310
0.943339460 0.899571570 0.511043340
0.743058290 0.767768660 0.511620010
0.917266810 0.740532800 0.331465310
0.772000140 0.928599460 0.212683220
0.939943800 0.905168290 0.630230800
0.749562750 0.764279180 0.633812780
0.917266810 0.740532800 0.212683220
0.493210330 0.652708450 0.706737530
0.201189340 0.365764960 0.703419500
0.211014570 0.716148450 0.700312550
0.132343890 0.935394980 0.696582190
0.476061800 0.266346480 0.696324790
0.563207790 0.064429060 0.696586820
0.879421460 0.397703170 0.697519440
0.784597130 0.592693520 0.691737200
0.823190670 0.981858610 0.703327770
0.437184530 0.691564050 0.805746340
0.548102860 0.671638300 0.761642800
0.362371360 0.580633780 0.797450330
0.482751830 0.701491030 0.876992380
0.382977080 0.806649180 0.781976730
0.610525870 0.756478910 0.755102380
0.602918430 0.584474420 0.775731150
0.352625750 0.559597150 0.755160600
0.393837960 0.518864730 0.818588850
0.290874500 0.593281580 0.814979120
0.515831610 0.634238120 0.891529560
0.534479150 0.760809460 0.882473330
0.420567130 0.716708390 0.903367110
0.310042690 0.813869930 0.799186630
0.425140390 0.869625870 0.795090360
0.375687410 0.808920300 0.737795000
0.647070900 0.767506050 0.788768640
0.656327340 0.743299770 0.725648730
0.574586610 0.819727800 0.746164060
0.557747480 0.521711920 0.774242280
0.664702420 0.572577980 0.739944280
0.630912680 0.591869710 0.811479860
0.648143520 0.574969930 0.668092960
0.173142530 0.424515250 0.715064100
0.268012170 0.685477610 0.714891310
0.156119010 0.870701610 0.706054520
0.503805390 0.202287250 0.704656630
0.631358310 0.057555890 0.705628260
0.942398900 0.384214550 0.713049900
0.817117980 0.530089670 0.699054820
0.871030880 0.941277350 0.720736020
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= 1102
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 184
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)
0.01230522 0.16814980 0.58509388
0.17796681 0.33456613 0.27207426
0.01281455 0.16615521 0.45735516
0.17796681 0.33456613 0.39085635
0.01130014 0.16789946 0.33146531
0.17523103 0.33221440 0.51182784
0.01130014 0.16789946 0.21268322
0.18521101 0.33692943 0.63117094
0.01502595 0.50653670 0.58331596
0.17796681 0.66789946 0.27207426
0.01035948 0.49962162 0.45705784
0.17796681 0.66789946 0.39085635
0.01130014 0.50123280 0.33146531
0.17649597 0.66624853 0.51043746
0.01130014 0.50123280 0.21268322
0.18411440 0.67939840 0.62901140
0.00456556 0.83141242 0.58277900
0.17796681 0.00123280 0.27207426
0.01323587 0.83635638 0.45703713
0.17796681 0.00123280 0.39085635
0.01130014 0.83456613 0.33146531
0.18046987 0.00211278 0.51162290
0.01130014 0.83456613 0.21268322
0.16303926 0.98988103 0.63155763
0.34017836 0.16025847 0.58384045
0.51130014 0.33456613 0.27207426
0.34453367 0.16834529 0.45744403
0.51130014 0.33456613 0.39085635
0.34463347 0.16789946 0.33146531
0.51048803 0.33442308 0.51055594
0.34463347 0.16789946 0.21268322
0.49672575 0.32411793 0.63106748
0.34374617 0.50179254 0.58632167
0.51130014 0.66789946 0.27207426
0.34303761 0.49982613 0.45838942
0.51130014 0.66789946 0.39085635
0.34463347 0.50123280 0.33146531
0.51218051 0.66841242 0.50924121
0.34463347 0.50123280 0.21268322
0.50645083 0.67164624 0.62787841
0.34725020 0.84261295 0.58312398
0.51130014 0.00123280 0.27207426
0.34453548 0.83211244 0.45708197
0.51130014 0.00123280 0.39085635
0.34463347 0.83456613 0.33146531
0.50917802 0.99855954 0.51089858
0.34463347 0.83456613 0.21268322
0.52392234 0.01434512 0.63009876
0.68333706 0.17492125 0.58202316
0.84463347 0.33456613 0.27207426
0.67601642 0.16596574 0.45674279
0.84463347 0.33456613 0.39085635
0.67796681 0.16789946 0.33146531
0.84478044 0.33036426 0.50982448
0.67796681 0.16789946 0.21268322
0.85694993 0.34505953 0.62867596
0.67549510 0.48842272 0.57824729
0.84463347 0.66789946 0.27207426
0.67819831 0.50297505 0.45583979
0.84463347 0.66789946 0.39085635
0.67796681 0.50123280 0.33146531
0.84710329 0.67024353 0.50990017
0.67796681 0.50123280 0.21268322
0.83211469 0.65552646 0.62754345
0.67737321 0.83423952 0.58594930
0.84463347 0.00123280 0.27207426
0.67997053 0.83625729 0.45819959
0.84463347 0.00123280 0.39085635
0.67796681 0.83456613 0.33146531
0.84646203 0.00360705 0.51176832
0.67796681 0.83456613 0.21268322
0.83912510 0.00008530 0.63087406
0.11063366 0.27006108 0.57240158
0.27200014 0.24053280 0.27207426
0.08393347 0.09526613 0.27207426
0.24005984 0.06432941 0.57062648
0.11200729 0.26813257 0.45201975
0.27200014 0.24053280 0.39085635
0.08393347 0.09526613 0.39085635
0.24314596 0.06662178 0.45174810
0.10533347 0.26193280 0.33146531
0.27655651 0.23252543 0.51113871
0.07669372 0.10096835 0.51171668
0.25060014 0.07386613 0.33146531
0.10533347 0.26193280 0.21268322
0.26839161 0.23020346 0.63106105
0.08540909 0.10142537 0.63282729
0.25060014 0.07386613 0.21268322
0.11655485 0.60279512 0.57117870
0.27200014 0.57386613 0.27207426
0.08393347 0.42859946 0.27207426
0.24645357 0.39957866 0.57331448
0.11320354 0.60203403 0.45180585
0.27200014 0.57386613 0.39085635
0.08393347 0.42859946 0.39085635
0.24366058 0.40046995 0.45203218
0.10533347 0.59526613 0.33146531
0.28017691 0.56835652 0.51235811
0.07903399 0.43613835 0.51089886
0.25060014 0.40719946 0.33146531
0.10533347 0.59526613 0.21268322
0.27158153 0.56959555 0.63288679
0.07752930 0.42922050 0.62975538
0.25060014 0.40719946 0.21268322
0.10920975 0.93073466 0.57152499
0.27200014 0.90719946 0.27207426
0.08393347 0.76193280 0.27207426
0.24581015 0.73927032 0.57236901
0.11110790 0.93465009 0.45107062
0.27200014 0.90719946 0.39085635
0.08393347 0.76193280 0.39085635
0.24478206 0.73418843 0.45138503
0.10533347 0.92859946 0.33146531
0.27962200 0.90088762 0.51086584
0.07675016 0.76717835 0.51040349
0.25060014 0.74053280 0.33146531
0.10533347 0.92859946 0.21268322
0.28159107 0.91624522 0.62943228
0.07247260 0.75688781 0.62931356
0.25060014 0.74053280 0.21268322
0.44086573 0.26354915 0.57222656
0.60533347 0.24053280 0.27207426
0.41726681 0.09526613 0.27207426
0.58069794 0.07161534 0.57164142
0.44379534 0.26769097 0.45115472
0.60533347 0.24053280 0.39085635
0.41726681 0.09526613 0.39085635
0.57808129 0.06736457 0.45112093
0.43866681 0.26193280 0.33146531
0.61206226 0.23486031 0.51026510
0.41010756 0.10052910 0.51090142
0.58393347 0.07386613 0.33146531
0.43866681 0.26193280 0.21268322
0.61697268 0.25210826 0.62674882
0.40810895 0.08675173 0.63055524
0.58393347 0.07386613 0.21268322
0.44622660 0.60231266 0.57448083
0.60533347 0.57386613 0.27207426
0.41726681 0.42859946 0.27207426
0.57088359 0.39945008 0.57076841
0.44538766 0.60203072 0.45201948
0.60533347 0.57386613 0.39085635
0.41726681 0.42859946 0.39085635
0.57585306 0.39969809 0.45187769
0.43866681 0.59526613 0.33146531
0.61032841 0.56546743 0.51033366
0.40976643 0.43425527 0.51156316
0.58393347 0.40719946 0.33146531
0.43866681 0.59526613 0.21268322
0.61472640 0.57058677 0.63377569
0.41808317 0.43424363 0.63415771
0.58393347 0.40719946 0.21268322
0.44944852 0.93699425 0.57060297
0.60533347 0.90719946 0.27207426
0.41726681 0.76193280 0.27207426
0.57791199 0.73139209 0.57302322
0.44606506 0.93503809 0.45168681
0.60533347 0.90719946 0.39085635
0.41726681 0.76193280 0.39085635
0.57733138 0.73362588 0.45215861
0.43866681 0.92859946 0.33146531
0.61262914 0.90080675 0.51194703
0.41205473 0.76851148 0.51099144
0.58393347 0.74053280 0.33146531
0.43866681 0.92859946 0.21268322
0.60249483 0.89996532 0.63281409
0.41768401 0.77125610 0.63167151
0.58393347 0.74053280 0.21268322
0.78464118 0.26979677 0.56985719
0.93866681 0.24053280 0.27207426
0.75060014 0.09526613 0.27207426
0.91154608 0.06666644 0.57286776
0.77923998 0.26879292 0.45135036
0.93866681 0.24053280 0.39085635
0.75060014 0.09526613 0.39085635
0.91105274 0.06689954 0.45210484
0.77200014 0.26193280 0.33146531
0.94665327 0.23433842 0.51111853
0.74571514 0.10297099 0.51056593
0.91726681 0.07386613 0.33146531
0.77200014 0.26193280 0.21268322
0.93920361 0.23737501 0.63233597
0.75088151 0.10468460 0.63111989
0.91726681 0.07386613 0.21268322
0.77709666 0.59648707 0.56971046
0.93866681 0.57386613 0.27207426
0.75060014 0.42859946 0.27207426
0.91176655 0.40601102 0.57043742
0.77765880 0.60131192 0.45096923
0.93866681 0.57386613 0.39085635
0.75060014 0.42859946 0.39085635
0.91141940 0.40113913 0.45097275
0.77200014 0.59526613 0.33146531
0.94637079 0.56867944 0.51027907
0.74196856 0.43415462 0.51065150
0.91726681 0.40719946 0.33146531
0.77200014 0.59526613 0.21268322
0.94827582 0.58159105 0.63048129
0.74000119 0.42110172 0.62674422
0.91726681 0.40719946 0.21268322
0.77516650 0.93646762 0.57323739
0.93866681 0.90719946 0.27207426
0.75060014 0.76193280 0.27207426
0.90521100 0.73251111 0.57060395
0.77879614 0.93565719 0.45212367
0.93866681 0.90719946 0.39085635
0.75060014 0.76193280 0.39085635
0.91012620 0.73402921 0.45110830
0.77200014 0.92859946 0.33146531
0.94333946 0.89957157 0.51104334
0.74305829 0.76776866 0.51162001
0.91726681 0.74053280 0.33146531
0.77200014 0.92859946 0.21268322
0.93994380 0.90516829 0.63023080
0.74956275 0.76427918 0.63381278
0.91726681 0.74053280 0.21268322
0.49321033 0.65270845 0.70673753
0.20118934 0.36576496 0.70341950
0.21101457 0.71614845 0.70031255
0.13234389 0.93539498 0.69658219
0.47606180 0.26634648 0.69632479
0.56320779 0.06442906 0.69658682
0.87942146 0.39770317 0.69751944
0.78459713 0.59269352 0.69173720
0.82319067 0.98185861 0.70332777
0.43718453 0.69156405 0.80574634
0.54810286 0.67163830 0.76164280
0.36237136 0.58063378 0.79745033
0.48275183 0.70149103 0.87699238
0.38297708 0.80664918 0.78197673
0.61052587 0.75647891 0.75510238
0.60291843 0.58447442 0.77573115
0.35262575 0.55959715 0.75516060
0.39383796 0.51886473 0.81858885
0.29087450 0.59328158 0.81497912
0.51583161 0.63423812 0.89152956
0.53447915 0.76080946 0.88247333
0.42056713 0.71670839 0.90336711
0.31004269 0.81386993 0.79918663
0.42514039 0.86962587 0.79509036
0.37568741 0.80892030 0.73779500
0.64707090 0.76750605 0.78876864
0.65632734 0.74329977 0.72564873
0.57458661 0.81972780 0.74616406
0.55774748 0.52171192 0.77424228
0.66470242 0.57257798 0.73994428
0.63091268 0.59186971 0.81147986
0.64814352 0.57496993 0.66809296
0.17314253 0.42451525 0.71506410
0.26801217 0.68547761 0.71489131
0.15611901 0.87070161 0.70605452
0.50380539 0.20228725 0.70465663
0.63135831 0.05755589 0.70562826
0.94239890 0.38421455 0.71304990
0.81711798 0.53008967 0.69905482
0.87103088 0.94127735 0.72073602
position of ions in cartesian coordinates (Angst):
0.17024690 2.32640965 14.49158182
2.46223133 4.62883616 6.73872439
0.17729366 2.29881382 11.32775431
2.46223133 4.62883616 9.68071444
0.15634128 2.32294611 8.20971954
2.42438088 4.59629918 12.67693147
0.15634128 2.32294611 5.26772949
2.56245730 4.66153322 15.63281660
0.20788913 7.00810747 14.44754636
2.46223133 9.24061611 6.73872439
0.14332693 6.91243498 11.32039030
2.46223133 9.24061611 9.68071444
0.15634128 6.93472621 8.20971954
2.44188175 9.21777494 12.64249459
0.15634128 6.93472621 5.26772949
2.54728532 9.39970786 15.57932919
0.06316607 11.50287351 14.43424696
2.46223133 0.01705621 6.73872439
0.18312276 11.57127488 11.31987735
2.46223133 0.01705621 9.68071444
0.15634128 11.54650616 8.20971954
2.49686201 0.02923103 12.67185552
0.15634128 11.54650616 5.26772949
2.25570360 13.69534061 15.64239412
4.70648327 2.21723042 14.46053691
7.07401128 4.62883616 6.73872439
4.76674047 2.32911432 11.32995544
7.07401128 4.62883616 9.68071444
4.76812123 2.32294611 8.20971954
7.06277546 4.62685702 12.64542910
4.76812123 2.32294611 5.26772949
6.87236964 4.48428176 15.63025410
4.75584514 6.94247040 14.52199167
7.07401128 9.24061611 6.73872439
4.74604197 6.91526445 11.35337082
7.07401128 9.24061611 9.68071444
4.76812123 6.93472621 8.20971954
7.08619150 9.24771309 12.61286592
4.76812123 6.93472621 5.26772949
7.00691943 9.29245409 15.55126734
4.80432458 11.65783665 14.44279141
7.07401128 0.01705621 6.73872439
4.76676551 11.51255853 11.32098795
7.07401128 0.01705621 9.68071444
4.76812123 11.54650616 8.20971954
7.04465103 13.81541075 12.65391559
4.76812123 11.54650616 5.26772949
7.24864371 0.19846961 15.60626088
9.45420056 2.42009497 14.41552635
11.68579123 4.62883616 6.73872439
9.35291702 2.29619244 11.31258715
11.68579123 4.62883616 9.68071444
9.37990133 2.32294611 8.20971954
11.68782461 4.57070186 12.62731233
9.37990133 2.32294611 5.26772949
11.85619364 4.77401592 15.57102103
9.34570438 6.75749439 14.32200575
11.68579123 9.24061611 6.73872439
9.38310421 6.95883083 11.29022169
11.68579123 9.24061611 9.68071444
9.37990133 6.93472621 8.20971954
11.71996203 9.27304712 12.62918701
9.37990133 6.93472621 5.26772949
11.51258966 9.06943145 15.54297107
9.37168867 11.54198740 14.51276882
11.68579123 0.01705621 6.73872439
9.40762347 11.56990393 11.34866912
11.68579123 0.01705621 9.68071444
9.37990133 11.54650616 8.20971954
11.71108998 0.04990476 12.67545728
9.37990133 11.54650616 5.26772949
11.60958106 0.00118015 15.62546348
1.53065430 3.73638686 14.17721944
3.76321442 3.32785307 6.73872439
1.16124809 1.31803930 6.73872439
3.32130951 0.89001926 14.13325383
1.54965894 3.70970527 11.19560709
3.76321442 3.32785307 9.68071444
1.16124809 1.31803930 9.68071444
3.36400703 0.92173498 11.18887887
1.45732437 3.62392935 8.20971954
3.82625335 3.21706838 12.65986312
1.06108369 1.39693145 12.67417826
3.46713814 1.02196302 8.20971954
1.45732437 3.62392935 5.26772949
3.71328918 3.18494314 15.63009484
1.18166380 1.40325448 15.67384101
3.46713814 1.02196302 5.26772949
1.61257598 8.33987544 14.14693119
3.76321442 7.93963302 6.73872439
1.16124809 5.92981925 6.73872439
3.40976894 5.52830662 14.19983011
1.56620947 8.32934550 11.19030922
3.76321442 7.93963302 9.68071444
1.16124809 5.92981925 9.68071444
3.37112697 5.54063792 11.19591495
1.45732437 8.23570930 8.20971954
3.87634281 7.86340570 12.69006517
1.09346212 6.03412236 12.65392253
3.46713814 5.63374298 8.20971954
1.45732437 8.23570930 5.26772949
3.75742281 7.88054810 15.67531470
1.07264423 5.93841155 15.59775606
3.46713814 5.63374298 5.26772949
1.51095402 12.87703047 14.15550809
3.76321442 12.55141298 6.73872439
1.16124809 10.54159935 6.73872439
3.40086700 10.22805623 14.17641274
1.53721557 12.93120178 11.17209907
3.76321442 12.55141298 9.68071444
1.16124809 10.54159935 9.68071444
3.38664303 10.15774655 11.17988637
1.45732437 12.84748925 8.20971954
3.86866544 12.46408652 12.65310469
1.06186456 10.61417331 12.64165322
3.46713814 10.24552307 8.20971954
1.45732437 12.84748925 5.26772949
3.89590819 12.67656414 15.58975353
1.00268306 10.47180019 15.58681308
3.46713814 10.24552307 5.26772949
6.09952727 3.64629210 14.17288455
8.37499437 3.32785307 6.73872439
5.77302819 1.31803930 6.73872439
8.03415344 0.99082258 14.15839182
6.14005942 3.70359558 11.17418206
8.37499437 3.32785307 9.68071444
5.77302819 1.31803930 9.68071444
7.99795119 0.93201173 11.17334515
6.06910446 3.62392935 8.20971954
8.46808947 3.24937224 12.63822559
5.67397753 1.39085428 12.65398593
8.07891809 1.02196302 8.20971954
6.06910446 3.62392935 5.26772949
8.53602680 3.48800349 15.52328970
5.64632608 1.20023968 15.61756696
8.07891809 1.02196302 5.26772949
6.17369673 8.33320044 14.22871822
8.37499437 7.93963302 6.73872439
5.77302819 5.92981925 6.73872439
7.89836857 5.52652767 14.13676915
6.16208971 8.32929970 11.19560040
8.37499437 7.93963302 9.68071444
5.77302819 5.92981925 9.68071444
7.96712288 5.52995897 11.19208855
6.06910446 8.23570930 8.20971954
8.44410106 7.82343415 12.63992368
5.66925788 6.00806931 12.67037588
8.07891809 5.63374298 8.20971954
6.06910446 8.23570930 5.26772949
8.50494875 7.89426196 15.69733094
5.78432281 6.00790826 15.70679279
8.07891809 5.63374298 5.26772949
6.21827309 12.96363403 14.13267154
8.37499437 12.55141298 6.73872439
5.77302819 10.54159935 6.73872439
7.99560887 10.11905824 14.19261619
6.17146177 12.93656989 11.18736084
8.37499437 12.55141298 9.68071444
5.77302819 10.54159935 9.68071444
7.98757593 10.14996348 11.19904637
6.06910446 12.84748925 8.20971954
8.47593245 12.46296766 12.67988356
5.70091729 10.63261762 12.65621555
8.07891809 10.24552307 8.20971954
6.06910446 12.84748925 5.26772949
8.33572082 12.45132619 15.67351407
5.77880029 10.67059037 15.64521469
8.07891809 10.24552307 5.26772949
10.85577750 3.73273004 14.11420009
12.98677446 3.32785307 6.73872439
10.38480814 1.31803930 6.73872439
12.61154994 0.92235286 14.18876576
10.78105006 3.71884144 11.17902766
12.98677446 3.32785307 9.68071444
10.38480814 1.31803930 9.68071444
12.60472442 0.92557788 11.19771459
10.68088442 3.62392935 8.20971954
13.09726985 3.24215172 12.65936331
10.31722251 1.42463866 12.64567653
12.69069819 1.02196302 8.20971954
10.68088442 3.62392935 5.26772949
12.99420127 3.28416397 15.66167201
10.38870099 1.44834703 15.63155219
12.69069819 1.02196302 5.26772949
10.75139650 8.25260142 14.11056588
12.98677446 7.93963302 6.73872439
10.38480814 5.92981925 6.73872439
12.61460022 5.61730051 14.12857120
10.75917390 8.31935486 11.16958785
12.98677446 7.93963302 9.68071444
10.38480814 5.92981925 9.68071444
12.60979728 5.54989625 11.16967503
10.68088442 8.23570930 8.20971954
13.09336165 7.86787340 12.63857159
10.26538730 6.00667678 12.64779593
12.69069819 5.63374298 8.20971954
10.68088442 8.23570930 5.26772949
13.11971838 8.04650992 15.61573537
10.23816806 5.82608547 15.52317577
12.69069819 5.63374298 5.26772949
10.72469208 12.95634792 14.19792075
12.98677446 12.55141298 6.73872439
10.38480814 10.54159935 6.73872439
12.52390196 10.13454026 14.13269581
10.77490939 12.94513535 11.19818097
12.98677446 12.55141298 9.68071444
10.38480814 10.54159935 9.68071444
12.59190542 10.15554369 11.17303233
10.68088442 12.84748925 8.20971954
13.05142216 12.44587853 12.65750100
10.28046408 10.62234045 12.67178394
12.69069819 10.24552307 8.20971954
10.68088442 12.84748925 5.26772949
13.00444205 12.52331105 15.60953125
10.37045550 10.57406231 15.69824958
12.69069819 10.24552307 5.26772949
6.82373261 9.03044333 17.50444687
2.78352292 5.06048258 17.42226604
2.91945832 9.90815730 17.34531323
1.83102272 12.94150758 17.25291982
6.58647686 3.68499411 17.24654455
7.79217127 0.89139795 17.25303449
12.16709490 5.50235858 17.27613359
10.85516806 8.20011636 17.13291930
11.38912280 13.58434770 17.41999407
6.04859662 9.56802376 19.95669312
7.58318942 9.29234424 18.86433840
5.01353097 8.03326576 19.75121788
6.67903570 9.70536691 21.72131219
5.29861811 11.16026567 19.36796837
8.44683299 10.46614292 18.70234554
8.34158147 8.08640232 19.21327809
4.87869714 7.74221683 18.70378753
5.44888208 7.17866995 20.27477589
4.02434760 8.20825238 20.18537024
7.13670571 8.77490003 22.08136848
7.39470076 10.52605755 21.85706414
5.81868924 9.91590426 22.37456045
4.28954603 11.26016720 19.79422248
5.88196184 12.03156958 19.69276623
5.19776305 11.19168738 18.27367705
8.95244591 10.61870715 19.53619012
9.08051190 10.28380504 17.97283872
7.94960111 11.34121282 18.48096159
7.71662602 7.21806180 19.17640182
9.19638398 7.92181103 18.32691033
8.72889144 8.18871867 20.09870071
8.96728597 7.95490447 16.54729971
2.39548577 5.87331282 17.71067903
3.70803950 9.48381580 17.70639937
2.15995958 12.04645281 17.48753011
6.97031886 2.79871288 17.45290723
8.73505688 0.79630531 17.47697252
13.03840920 5.31573893 17.66079140
11.30510507 7.33397081 17.31416182
12.05100838 13.02289217 17.85116091
--------------------------------------------------------------------------------------------------------
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 1189153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 41984. kBytes
fftplans : 85918. kBytes
grid : 243510. kBytes
one-center: 3981. kBytes
wavefun : 783760. 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 2370
Maximum index for augmentation-charges 2474 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.106
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2220
total energy-change (2. order) : 0.2529856E+05 (-0.8063578E+05)
number of electron 1835.0000000 magnetization
augmentation part 1835.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614839.04450014
-Hartree energ DENC = -779505.26444915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8813.31989995
PAW double counting = 144957.64711919 -143809.38955668
entropy T*S EENTRO = -0.01531903
eigenvalues EBANDS = -5631.40668991
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25298.55813901 eV
energy without entropy = 25298.57345803 energy(sigma->0) = 25298.56324535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2492
total energy-change (2. order) :-0.2296941E+05 (-0.2185802E+05)
number of electron 1835.0000000 magnetization
augmentation part 1835.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614839.04450014
-Hartree energ DENC = -779505.26444915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8813.31989995
PAW double counting = 144957.64711919 -143809.38955668
entropy T*S EENTRO = -0.02653931
eigenvalues EBANDS = -28600.80402191
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2329.14958672 eV
energy without entropy = 2329.17612603 energy(sigma->0) = 2329.15843316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2642
total energy-change (2. order) :-0.4556383E+04 (-0.4502359E+04)
number of electron 1835.0000000 magnetization
augmentation part 1835.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614839.04450014
-Hartree energ DENC = -779505.26444915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8813.31989995
PAW double counting = 144957.64711919 -143809.38955668
entropy T*S EENTRO = 0.13208302
eigenvalues EBANDS = -33157.34564126
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2227.23341030 eV
energy without entropy = -2227.36549331 energy(sigma->0) = -2227.27743797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) :-0.4518045E+03 (-0.4506105E+03)
number of electron 1835.0000000 magnetization
augmentation part 1835.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614839.04450014
-Hartree energ DENC = -779505.26444915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8813.31989995
PAW double counting = 144957.64711919 -143809.38955668
entropy T*S EENTRO = 0.24677488
eigenvalues EBANDS = -33609.26485069
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2679.03792786 eV
energy without entropy = -2679.28470275 energy(sigma->0) = -2679.12018616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.6156841E+02 (-0.6155056E+02)
number of electron 1834.9998562 magnetization
augmentation part 367.2079249 magnetization
Broyden mixing:
rms(total) = 0.19219E+02 rms(broyden)= 0.19215E+02
rms(prec ) = 0.20060E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614839.04450014
-Hartree energ DENC = -779505.26444915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8813.31989995
PAW double counting = 144957.64711919 -143809.38955668
entropy T*S EENTRO = 0.23868344
eigenvalues EBANDS = -33670.82516884
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2740.60633746 eV
energy without entropy = -2740.84502089 energy(sigma->0) = -2740.68589860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3106
total energy-change (2. order) : 0.5936197E+03 (-0.4527145E+03)
number of electron 1834.9999358 magnetization
augmentation part 382.2722541 magnetization
Broyden mixing:
rms(total) = 0.92360E+01 rms(broyden)= 0.92246E+01
rms(prec ) = 0.97620E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7558
0.7558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614839.04450014
-Hartree energ DENC = -780054.44956112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8895.33293284
PAW double counting = 167683.84176791 -166804.26783200
entropy T*S EENTRO = -0.07105681
eigenvalues EBANDS = -32341.04004971
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2146.98666425 eV
energy without entropy = -2146.91560744 energy(sigma->0) = -2146.96297865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------