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 00:44:00
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 0.011 0.169 0.585- 87 1.81 182 1.82 73 1.98 172 2.01 83 2.23 178 2.24 3 3.16 56 3.43
24 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 0.010 0.166 0.457- 83 1.85 178 1.87 176 1.96 77 1.99 79 2.16 174 2.19 5 3.12 1 3.16
4 0.177 0.334 0.390- 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 0.010 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 0.174 0.331 0.511- 77 1.93 73 1.94 99 1.96 82 1.96 96 2.00 92 2.05 8 2.97 4 2.99
7 0.010 0.168 0.212- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.185 0.338 0.631- 218 1.84 92 1.86 86 1.88 103 1.96 73 2.02 6 2.97 33 3.34 25 3.46
9 0.014 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 3.43
10 0.177 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 0.009 0.499 0.457- 194 1.85 99 1.86 192 1.94 93 2.01 95 2.16 190 2.18 13 3.11 9 3.13
12 0.177 0.668 0.390- 94 1.84 111 1.84 93 1.98 112 1.99 116 2.05 97 2.05 10 2.94 14 2.97
13 0.010 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 0.175 0.665 0.510- 93 1.91 89 1.93 115 1.97 98 1.97 112 1.98 108 2.08 16 2.95 12 2.97
15 0.010 0.501 0.212- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.184 0.680 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 0.582- 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- 106 1.84 75 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.012 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 0.390- 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 0.010 0.834 0.331- 212 1.84 113 1.84 206 2.05 111 2.05 202 2.05 107 2.05 23 2.94 19 3.11
22 0.179 0.002 0.511- 76 1.89 80 1.93 114 1.96 83 1.98 109 2.01 105 2.05 24 2.98 20 2.99
23 0.010 0.834 0.212- 216 1.84 117 1.84 202 2.05 107 2.05 21 2.94
24 0.162 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 0.338 0.160 0.584- 135 1.80 86 1.81 76 1.95 121 2.02 131 2.21 82 2.24 27 3.14 32 3.35
48 3.45 8 3.46
26 0.510 0.334 0.272- 139 1.84 122 1.84 133 2.05 152 2.05 129 2.05 148 2.05 28 2.94
27 0.343 0.168 0.457- 82 1.86 131 1.86 125 1.95 80 1.99 78 2.18 127 2.18 29 3.12 25 3.14
28 0.510 0.334 0.390- 143 1.84 126 1.84 144 1.97 125 1.99 129 2.05 148 2.05 26 2.94 30 2.97
29 0.343 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 0.509 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 0.343 0.168 0.212- 88 1.84 133 1.84 74 2.05 123 2.05 29 2.94
32 0.495 0.324 0.631- 221 1.83 121 1.85 151 1.88 134 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 3.34
40 3.40 32 3.43 16 3.47
34 0.510 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 0.342 0.499 0.458- 147 1.85 98 1.86 96 1.95 141 2.01 143 2.19 94 2.19 37 3.14 33 3.17
36 0.510 0.668 0.390- 142 1.84 159 1.84 141 1.99 160 1.99 145 2.05 164 2.05 38 2.94 34 2.94
37 0.343 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 0.511 0.669 0.509- 160 1.91 141 1.93 163 1.96 146 1.97 156 2.02 137 2.06 36 2.94 40 2.94
39 0.343 0.501 0.212- 104 1.84 149 1.84 90 2.05 139 2.05 37 2.94
40 0.505 0.670 0.628- 137 1.84 167 1.86 156 1.89 217 1.96 150 2.04 38 2.94 33 3.40 41 3.42
65 3.44
41 0.346 0.842 0.583- 118 1.78 167 1.83 153 1.95 108 2.02 114 2.18 163 2.25 43 3.13 16 3.38
40 3.42 24 3.48
42 0.510 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 0.343 0.832 0.457- 163 1.85 114 1.86 112 1.94 157 2.01 159 2.16 110 2.18 45 3.11 41 3.13
44 0.510 0.001 0.390- 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 0.343 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 0.508 0.998 0.510- 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 0.343 0.834 0.212- 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 3.34 25 3.45
65 3.46
49 0.682 0.174 0.582- 134 1.79 183 1.82 169 1.94 124 2.03 130 2.20 179 2.21 51 3.11 48 3.34
72 3.45
50 0.843 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 0.675 0.165 0.456- 130 1.86 179 1.86 128 1.93 173 2.02 175 2.16 126 2.17 53 3.11 49 3.11
52 0.843 0.334 0.390- 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- 177 1.84 132 1.84 175 2.05 126 2.05 171 2.05 122 2.05 55 2.94 51 3.11
54 0.843 0.330 0.509- 169 1.90 173 1.91 178 1.95 192 1.98 195 2.01 188 2.05 52 2.95 56 2.95
55 0.677 0.168 0.212- 181 1.84 136 1.84 171 2.05 122 2.05 53 2.94
56 0.855 0.346 0.628- 188 1.83 182 1.88 223 1.89 199 1.93 169 2.05 54 2.95 9 3.32 1 3.43
57 3.45
57 0.673 0.490 0.579- 199 1.77 140 1.91 150 1.94 185 2.07 195 2.09 146 2.18 59 3.05 64 3.40
56 3.45
58 0.843 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 0.677 0.502 0.456- 146 1.86 195 1.87 189 1.95 144 2.01 142 2.14 191 2.16 57 3.05 61 3.09
60 0.843 0.668 0.390- 207 1.84 190 1.84 208 1.97 189 1.98 193 2.05 212 2.05 62 2.93 58 2.94
61 0.677 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 3.09
62 0.846 0.669 0.509- 208 1.91 204 1.92 194 1.96 211 1.97 189 1.97 185 2.05 64 2.91 60 2.93
63 0.677 0.501 0.212- 197 1.84 152 1.84 187 2.05 138 2.05 61 2.94
64 0.832 0.656 0.626- 185 1.81 215 1.89 198 1.90 224 1.99 204 2.00 62 2.91 57 3.40 65 3.42
9 3.43
65 0.677 0.834 0.586- 166 1.80 215 1.83 201 1.99 156 2.00 162 2.25 211 2.25 67 3.17 64 3.42
40 3.44 72 3.44 48 3.46
66 0.843 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 0.678 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 0.843 0.001 0.390- 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 0.677 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 0.844 0.002 0.512- 176 1.96 210 1.96 179 1.96 205 1.97 172 1.98 201 2.01 72 2.95 68 3.00
71 0.677 0.834 0.212- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.841 0.003 0.631- 225 1.78 183 1.88 214 1.92 201 1.93 172 1.95 70 2.95 65 3.44 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 0.239 0.064 0.570- 22 1.89 25 1.95 24 2.11
77 0.111 0.268 0.452- 6 1.93 3 1.99 4 1.99
78 0.271 0.240 0.390- 4 1.84 29 2.05 27 2.18
79 0.083 0.095 0.390- 20 1.84 5 2.05 3 2.16
80 0.242 0.066 0.451- 22 1.93 20 1.98 27 1.99
81 0.104 0.262 0.331- 5 1.84 4 2.05 2 2.05
82 0.275 0.232 0.511- 27 1.86 6 1.96 25 2.24
83 0.075 0.101 0.511- 3 1.85 22 1.98 1 2.23
84 0.249 0.074 0.331- 29 1.84 20 2.05 18 2.05
85 0.104 0.262 0.212- 7 1.84 2 2.05
86 0.266 0.230 0.631- 25 1.81 8 1.88
87 0.084 0.102 0.632- 1 1.81 24 1.88
88 0.249 0.074 0.212- 31 1.84 18 2.05
89 0.115 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 0.245 0.399 0.573- 8 1.86 33 1.98 6 2.05
93 0.112 0.602 0.451- 14 1.91 12 1.98 11 2.01
94 0.271 0.574 0.390- 12 1.84 37 2.05 35 2.19
95 0.083 0.428 0.390- 4 1.84 13 2.05 11 2.16
96 0.242 0.400 0.452- 35 1.95 4 1.99 6 2.00
97 0.104 0.595 0.331- 13 1.84 12 2.05 10 2.05
98 0.279 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 0.249 0.407 0.331- 37 1.84 4 2.05 2 2.05
101 0.104 0.595 0.212- 15 1.84 10 2.05
102 0.270 0.569 0.633- 33 1.79 16 1.94
103 0.076 0.428 0.630- 9 1.79 8 1.96
104 0.249 0.407 0.212- 39 1.84 2 2.05
105 0.107 0.931 0.571- 24 1.85 17 2.01 22 2.05
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 2.08
109 0.110 0.934 0.451- 19 1.92 20 1.98 22 2.01
110 0.271 0.907 0.390- 20 1.84 45 2.05 43 2.18
111 0.083 0.762 0.390- 12 1.84 21 2.05 19 2.17
112 0.243 0.734 0.451- 43 1.94 14 1.98 12 1.99
113 0.104 0.928 0.331- 21 1.84 20 2.05 18 2.05
114 0.278 0.901 0.511- 43 1.86 22 1.96 41 2.18
115 0.075 0.767 0.510- 19 1.85 14 1.97 17 2.23
116 0.249 0.740 0.331- 45 1.84 12 2.05 10 2.05
117 0.104 0.928 0.212- 23 1.84 18 2.05
118 0.280 0.916 0.629- 41 1.78 24 1.93
119 0.071 0.756 0.629- 17 1.81 16 1.88
120 0.249 0.740 0.212- 47 1.84 10 2.05
121 0.439 0.263 0.572- 32 1.85 25 2.02 30 2.05
122 0.604 0.240 0.272- 26 1.84 55 2.05 53 2.05
123 0.416 0.095 0.272- 42 1.84 31 2.05 29 2.05
124 0.579 0.071 0.571- 48 1.83 49 2.03 46 2.06
125 0.443 0.267 0.451- 27 1.95 30 1.97 28 1.99
126 0.604 0.240 0.390- 28 1.84 53 2.05 51 2.17
127 0.416 0.095 0.390- 44 1.84 29 2.05 27 2.18
128 0.577 0.067 0.451- 51 1.93 44 1.98 46 2.00
129 0.437 0.262 0.331- 29 1.84 28 2.05 26 2.05
130 0.611 0.234 0.510- 51 1.86 30 1.97 49 2.20
131 0.409 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 0.437 0.262 0.212- 31 1.84 26 2.05
134 0.615 0.251 0.626- 49 1.79 32 1.94
135 0.407 0.087 0.630- 25 1.80 48 1.89
136 0.583 0.074 0.212- 55 1.84 42 2.05
137 0.444 0.602 0.574- 40 1.84 33 2.00 38 2.06
138 0.604 0.574 0.272- 34 1.84 63 2.05 61 2.05
139 0.416 0.428 0.272- 26 1.84 39 2.05 37 2.05
140 0.569 0.399 0.570- 57 1.91 30 1.93 32 2.09
141 0.444 0.602 0.452- 38 1.93 36 1.99 35 2.01
142 0.604 0.574 0.390- 36 1.84 61 2.05 59 2.14
143 0.416 0.428 0.390- 28 1.84 37 2.05 35 2.19
144 0.574 0.399 0.451- 30 1.94 28 1.97 59 2.01
145 0.437 0.595 0.331- 37 1.84 36 2.05 34 2.05
146 0.609 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 0.437 0.595 0.212- 39 1.84 34 2.05
150 0.613 0.570 0.633- 248 1.11 57 1.94 40 2.04
151 0.417 0.434 0.634- 33 1.83 32 1.88
152 0.583 0.407 0.212- 63 1.84 26 2.05
153 0.448 0.937 0.570- 46 1.90 41 1.95 48 2.09
154 0.604 0.907 0.272- 42 1.84 71 2.05 69 2.05
155 0.416 0.762 0.272- 34 1.84 47 2.05 45 2.05
156 0.577 0.731 0.573- 40 1.89 65 2.00 38 2.02
157 0.445 0.935 0.451- 46 1.92 44 1.98 43 2.01
158 0.604 0.907 0.390- 44 1.84 69 2.05 67 2.19
159 0.416 0.762 0.390- 36 1.84 45 2.05 43 2.16
160 0.576 0.733 0.452- 38 1.91 36 1.99 67 2.01
161 0.437 0.928 0.331- 45 1.84 44 2.05 42 2.05
162 0.611 0.901 0.512- 67 1.85 46 1.97 65 2.25
163 0.411 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 0.437 0.928 0.212- 47 1.84 42 2.05
166 0.602 0.900 0.632- 65 1.80 48 1.92
167 0.417 0.771 0.631- 41 1.83 40 1.86
168 0.583 0.740 0.212- 71 1.84 34 2.05
169 0.783 0.269 0.570- 54 1.90 49 1.94 56 2.05
170 0.937 0.240 0.272- 50 1.84 7 2.05 5 2.05
171 0.749 0.095 0.272- 66 1.84 55 2.05 53 2.05
172 0.911 0.067 0.572- 72 1.95 70 1.98 1 2.01
173 0.778 0.268 0.451- 54 1.91 52 1.97 51 2.02
174 0.937 0.240 0.390- 52 1.84 5 2.05 3 2.19
175 0.749 0.095 0.390- 68 1.84 53 2.05 51 2.16
176 0.910 0.067 0.452- 70 1.96 3 1.96 68 1.99
177 0.771 0.262 0.331- 53 1.84 52 2.05 50 2.05
178 0.945 0.234 0.511- 3 1.87 54 1.95 1 2.24
179 0.744 0.103 0.510- 51 1.86 70 1.96 49 2.21
180 0.916 0.074 0.331- 5 1.84 68 2.05 66 2.05
181 0.771 0.262 0.212- 55 1.84 50 2.05
182 0.938 0.238 0.632- 1 1.82 56 1.88
183 0.748 0.102 0.631- 49 1.82 72 1.88
184 0.916 0.074 0.212- 7 1.84 66 2.05
185 0.776 0.596 0.569- 64 1.81 62 2.05 57 2.07
186 0.937 0.574 0.272- 58 1.84 15 2.05 13 2.05
187 0.749 0.428 0.272- 50 1.84 63 2.05 61 2.05
188 0.910 0.406 0.570- 56 1.83 9 2.02 54 2.05
189 0.776 0.601 0.451- 59 1.95 62 1.97 60 1.98
190 0.937 0.574 0.390- 60 1.84 13 2.05 11 2.18
191 0.749 0.428 0.390- 52 1.84 61 2.05 59 2.16
192 0.910 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 0.945 0.568 0.510- 11 1.85 62 1.96 9 2.22
195 0.741 0.434 0.510- 59 1.87 54 2.01 57 2.09
196 0.916 0.407 0.331- 13 1.84 52 2.05 50 2.05
197 0.771 0.595 0.212- 63 1.84 58 2.05
198 0.947 0.581 0.631- 9 1.82 64 1.90
199 0.738 0.421 0.626- 57 1.77 56 1.93
200 0.916 0.407 0.212- 15 1.84 50 2.05
201 0.775 0.936 0.573- 72 1.93 65 1.99 70 2.01
202 0.937 0.907 0.272- 66 1.84 23 2.05 21 2.05
203 0.749 0.762 0.272- 58 1.84 71 2.05 69 2.05
204 0.904 0.732 0.570- 62 1.92 17 1.97 64 2.00
205 0.777 0.935 0.452- 67 1.95 70 1.97 68 1.99
206 0.937 0.907 0.390- 68 1.84 21 2.05 19 2.17
207 0.749 0.762 0.390- 60 1.84 69 2.05 67 2.19
208 0.909 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 0.942 0.899 0.511- 19 1.87 70 1.96 17 2.19
211 0.742 0.767 0.511- 67 1.85 62 1.97 65 2.25
212 0.916 0.740 0.331- 21 1.84 60 2.05 58 2.05
213 0.771 0.928 0.212- 71 1.84 66 2.05
214 0.936 0.902 0.629- 17 1.79 72 1.92
215 0.749 0.764 0.634- 65 1.83 64 1.89
216 0.916 0.740 0.212- 23 1.84 58 2.05
217 0.491 0.650 0.706- 40 1.96
218 0.206 0.371 0.702- 249 0.91 8 1.84
219 0.213 0.718 0.699- 250 0.96 16 1.87
220 0.129 0.936 0.696- 251 0.98 24 1.83
221 0.474 0.267 0.696- 252 0.99 32 1.83
222 0.562 0.065 0.696- 253 0.97 48 1.87
223 0.878 0.400 0.697- 254 0.97 56 1.89
224 0.783 0.590 0.692- 255 1.00 64 1.99
225 0.840 0.994 0.702- 256 0.96 72 1.78
226 0.450 0.690 0.813- 230 1.85 228 1.86 229 1.88 227 1.89
227 0.564 0.676 0.771- 232 1.40 231 1.42 226 1.89
228 0.381 0.576 0.804- 234 1.08 235 1.09 233 1.09 226 1.86
229 0.494 0.702 0.884- 237 1.09 236 1.10 238 1.10 226 1.88
230 0.392 0.802 0.788- 240 1.09 239 1.10 241 1.10 226 1.85
231 0.616 0.762 0.759- 243 0.83 242 0.84 244 0.94 227 1.42
232 0.618 0.592 0.781- 247 0.82 245 1.03 227 1.40
233 0.367 0.558 0.762- 228 1.09
234 0.417 0.515 0.822- 228 1.08
235 0.311 0.584 0.824- 228 1.09
236 0.530 0.636 0.899- 229 1.10
237 0.543 0.763 0.890- 229 1.09
238 0.431 0.713 0.910- 229 1.10
239 0.318 0.806 0.805- 230 1.10
240 0.431 0.867 0.801- 230 1.09
241 0.385 0.803 0.744- 230 1.10
242 0.664 0.768 0.780- 231 0.84
243 0.639 0.756 0.728- 231 0.83
244 0.590 0.825 0.759- 231 0.94
245 0.580 0.529 0.786- 232 1.03
246 0.676 0.571 0.724-
247 0.659 0.599 0.804- 232 0.82
248 0.614 0.576 0.678- 150 1.11
249 0.189 0.432 0.711- 218 0.91
250 0.273 0.693 0.712- 219 0.96
251 0.154 0.872 0.706- 220 0.98
252 0.501 0.202 0.704- 221 0.99
253 0.630 0.063 0.703- 222 0.97
254 0.942 0.391 0.711- 223 0.97
255 0.816 0.527 0.698- 224 1.00
256 0.892 0.956 0.718- 225 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 13.8353400000
C/A-ratio = 1.7901952536
Lattice vectors:
A1 = ( 13.8353400000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 13.8353400000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 24.7679600000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4740.9995
direct lattice vectors reciprocal lattice vectors
13.835340000 0.000000000 0.000000000 0.072278672 0.000000000 0.000000000
0.000000000 13.835340000 0.000000000 0.000000000 0.072278672 0.000000000
0.000000000 0.000000000 24.767960000 0.000000000 0.000000000 0.040374742
length of vectors
13.835340000 13.835340000 24.767960000 0.072278672 0.072278672 0.040374742
position of ions in fractional coordinates (direct lattice)
0.011202400 0.169016300 0.584758570
0.176593580 0.334257930 0.271661900
0.010492940 0.165517530 0.457056750
0.176593580 0.334257930 0.390443990
0.009926910 0.167591260 0.331052950
0.173676790 0.331337270 0.511147550
0.009926910 0.167591260 0.212270860
0.184949570 0.338271040 0.630682600
0.013961700 0.506228100 0.583075010
0.176593580 0.667591260 0.271661900
0.009141280 0.499042220 0.456731490
0.176593580 0.667591260 0.390443990
0.009926910 0.500924600 0.331052950
0.175041000 0.665476700 0.510152040
0.009926910 0.500924600 0.212270860
0.183659690 0.679597500 0.628890440
0.003785860 0.830670990 0.582492490
0.176593580 0.000924600 0.271661900
0.012186050 0.835972130 0.456661140
0.176593580 0.000924600 0.390443990
0.009926910 0.834257930 0.331052950
0.178885790 0.002131880 0.511126760
0.009926910 0.834257930 0.212270860
0.161922320 0.990107160 0.631059340
0.338479600 0.160224000 0.583521140
0.509926910 0.334257930 0.271661900
0.343437940 0.168007870 0.457033160
0.509926910 0.334257930 0.390443990
0.343260240 0.167591260 0.331052950
0.509323940 0.333896200 0.510282310
0.343260240 0.167591260 0.212270860
0.495478330 0.323856110 0.630631530
0.342703240 0.501913990 0.585770740
0.509926910 0.667591260 0.271661900
0.341865810 0.499427640 0.457930630
0.509926910 0.667591260 0.390443990
0.343260240 0.500924600 0.331052950
0.510824300 0.668605780 0.508942670
0.343260240 0.500924600 0.212270860
0.505281820 0.670291620 0.627575680
0.346291880 0.842211960 0.583045750
0.509926910 0.000924600 0.271661900
0.342699810 0.831988830 0.456807090
0.509926910 0.000924600 0.390443990
0.343260240 0.834257930 0.331052950
0.507618290 0.998063500 0.510456540
0.343260240 0.834257930 0.212270860
0.522780210 0.014314230 0.629619660
0.682158390 0.174157200 0.581866170
0.843260240 0.334257930 0.271661900
0.674805120 0.165376250 0.456468680
0.843260240 0.334257930 0.390443990
0.676593580 0.167591260 0.331052950
0.842715790 0.330407980 0.509443080
0.676593580 0.167591260 0.212270860
0.855449390 0.345526550 0.628233380
0.672627060 0.489668410 0.578701490
0.843260240 0.667591260 0.271661900
0.676536630 0.502115330 0.455695830
0.843260240 0.667591260 0.390443990
0.676593580 0.500924600 0.331052950
0.845514290 0.669405350 0.508852360
0.676593580 0.500924600 0.212270860
0.832312220 0.656107560 0.626031210
0.676683500 0.833834950 0.585789070
0.843260240 0.000924600 0.271661900
0.678293280 0.835642890 0.457857180
0.843260240 0.000924600 0.390443990
0.676593580 0.834257930 0.331052950
0.844140690 0.001643120 0.511534010
0.676593580 0.834257930 0.212270860
0.840857310 0.002845280 0.630530770
0.109538140 0.270094740 0.571873260
0.270626910 0.240224600 0.271661900
0.082560240 0.094957930 0.271661900
0.238788160 0.063997050 0.570173370
0.110592660 0.267874900 0.451561180
0.270626910 0.240224600 0.390443990
0.082560240 0.094957930 0.390443990
0.241769880 0.066278080 0.451373370
0.103960240 0.261624600 0.331052950
0.275292350 0.232209360 0.510745260
0.075417720 0.100756820 0.511269970
0.249226910 0.073557930 0.331052950
0.103960240 0.261624600 0.212270860
0.266080170 0.229670220 0.630672660
0.084333550 0.101645190 0.632237950
0.249226910 0.073557930 0.212270860
0.115107410 0.602506000 0.570901780
0.270626910 0.573557930 0.271661900
0.082560240 0.428291260 0.271661900
0.245465500 0.399484210 0.572743150
0.111826370 0.601671920 0.451422290
0.270626910 0.573557930 0.390443990
0.082560240 0.428291260 0.390443990
0.242328370 0.400196380 0.451548520
0.103960240 0.594957930 0.331052950
0.278794960 0.567970190 0.511912710
0.077684320 0.435877740 0.510651930
0.249226910 0.406891260 0.331052950
0.103960240 0.594957930 0.212270860
0.270037200 0.568989070 0.632551190
0.075668350 0.428154230 0.629501890
0.249226910 0.406891260 0.212270860
0.107411140 0.930640600 0.571398550
0.270626910 0.906891260 0.271661900
0.082560240 0.761624600 0.271661900
0.244768060 0.738795580 0.572026340
0.109801190 0.934302200 0.450683620
0.270626910 0.906891260 0.390443990
0.082560240 0.761624600 0.390443990
0.243367160 0.733843780 0.451034090
0.103960240 0.928291260 0.331052950
0.278084710 0.900581960 0.510582740
0.075418680 0.766845150 0.510109300
0.249226910 0.740224600 0.331052950
0.103960240 0.928291260 0.212270860
0.280066230 0.915706790 0.629196130
0.071168510 0.756114970 0.629309670
0.249226910 0.740224600 0.212270860
0.439341040 0.263370940 0.571878250
0.603960240 0.240224600 0.271661900
0.415893580 0.094957930 0.271661900
0.579071120 0.071398110 0.571100640
0.442528490 0.267320970 0.450750220
0.603960240 0.240224600 0.390443990
0.415893580 0.094957930 0.390443990
0.576696870 0.066974790 0.450767300
0.437293580 0.261624600 0.331052950
0.610791110 0.234419970 0.509997160
0.408697120 0.100170790 0.510504820
0.582560240 0.073557930 0.331052950
0.437293580 0.261624600 0.212270860
0.615476820 0.251135830 0.626367050
0.406627110 0.086604570 0.630084870
0.582560240 0.073557930 0.212270860
0.444479540 0.602288350 0.573618770
0.603960240 0.573557930 0.271661900
0.415893580 0.428291260 0.271661900
0.569469780 0.399063810 0.570340540
0.444153140 0.601878820 0.451681280
0.603960240 0.573557930 0.390443990
0.415893580 0.428291260 0.390443990
0.574488630 0.399374420 0.451494710
0.437293580 0.594957930 0.331052950
0.609071730 0.565271920 0.510122980
0.408526760 0.433919960 0.511082980
0.582560240 0.406891260 0.331052950
0.437293580 0.594957930 0.212270860
0.613217220 0.570331730 0.633395470
0.417252950 0.434435260 0.633593510
0.582560240 0.406891260 0.212270860
0.448239640 0.936796450 0.570444250
0.603960240 0.906891260 0.271661900
0.415893580 0.761624600 0.271661900
0.577198840 0.731364740 0.572638310
0.444602780 0.934753120 0.451272300
0.603960240 0.906891260 0.390443990
0.415893580 0.761624600 0.390443990
0.576090780 0.733474400 0.451680680
0.437293580 0.928291260 0.331052950
0.611379060 0.900535730 0.511618900
0.410877770 0.768541070 0.510667400
0.582560240 0.740224600 0.331052950
0.437293580 0.928291260 0.212270860
0.601966330 0.900154480 0.632468170
0.416899990 0.770931140 0.631486220
0.582560240 0.740224600 0.212270860
0.783392310 0.269190710 0.569824830
0.937293580 0.240224600 0.271661900
0.749226910 0.094957930 0.271661900
0.910573500 0.066969530 0.572473420
0.777852440 0.268345450 0.450964360
0.937293580 0.240224600 0.390443990
0.749226910 0.094957930 0.390443990
0.909572360 0.066576810 0.451670900
0.770626910 0.261624600 0.331052950
0.945254430 0.234256170 0.510817300
0.744341070 0.102519470 0.510299860
0.915893580 0.073557930 0.331052950
0.770626910 0.261624600 0.212270860
0.938048570 0.237939940 0.632061170
0.747673790 0.102030200 0.631357190
0.915893580 0.073557930 0.212270860
0.776030130 0.596226310 0.569293710
0.937293580 0.573557930 0.271661900
0.749226910 0.428291260 0.271661900
0.910126450 0.406109400 0.569998420
0.776300390 0.600953370 0.450538880
0.937293580 0.573557930 0.390443990
0.749226910 0.428291260 0.390443990
0.910038980 0.400676340 0.450663720
0.770626910 0.594957930 0.331052950
0.945069010 0.568244000 0.509912450
0.740661930 0.433618390 0.510102210
0.915893580 0.406891260 0.331052950
0.770626910 0.594957930 0.212270860
0.946870620 0.580804250 0.630611560
0.738239520 0.420527730 0.626400450
0.915893580 0.406891260 0.212270860
0.774592370 0.936170150 0.572746550
0.937293580 0.906891260 0.271661900
0.749226910 0.761624600 0.271661900
0.904156850 0.731614700 0.569946280
0.777380340 0.935282520 0.451726290
0.937293580 0.906891260 0.390443990
0.749226910 0.761624600 0.390443990
0.908831030 0.733632190 0.450656120
0.770626910 0.928291260 0.331052950
0.942099460 0.899201970 0.510585400
0.741907790 0.767471910 0.511215730
0.915893580 0.740224600 0.331052950
0.770626910 0.928291260 0.212270860
0.936012770 0.902237210 0.629361370
0.748662050 0.763608220 0.633863420
0.915893580 0.740224600 0.212270860
0.491361970 0.650401210 0.705707450
0.205735490 0.370515900 0.701804530
0.213304040 0.718421620 0.699346180
0.129421070 0.936345680 0.696118440
0.474277930 0.266718880 0.695993270
0.561507090 0.065146850 0.696131930
0.877824090 0.400442640 0.696872160
0.782791150 0.589730140 0.691693890
0.840366910 0.994003510 0.702193750
0.450326060 0.689941950 0.812733460
0.563683600 0.676071520 0.770716640
0.380874910 0.576233950 0.803869130
0.493946400 0.701619540 0.884248180
0.391520910 0.801835750 0.788289010
0.616248100 0.761688710 0.758926960
0.617673490 0.592383150 0.780590860
0.367390320 0.558244650 0.761681700
0.416698800 0.514880470 0.822272570
0.311339700 0.583974990 0.823674940
0.530161750 0.636129670 0.898660270
0.542629820 0.763102480 0.889981070
0.431098300 0.713447810 0.910484910
0.318399830 0.806065700 0.805351460
0.430549710 0.866816090 0.800959330
0.384643780 0.802574920 0.744105340
0.663985790 0.768216390 0.779617870
0.638801670 0.755631540 0.727862570
0.590451080 0.824893570 0.759189530
0.579894680 0.528896060 0.785545890
0.676324200 0.571239840 0.724379100
0.659341040 0.598935260 0.803595340
0.613898710 0.575811440 0.677908180
0.189197120 0.432144770 0.710907170
0.273366060 0.692907160 0.712052580
0.153830530 0.871972590 0.705755050
0.501448830 0.202367850 0.704214580
0.630217620 0.062616300 0.703260230
0.942229750 0.391129340 0.710940590
0.816052300 0.526610800 0.697757770
0.891798620 0.956303010 0.717775300
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)
0.01120240 0.16901630 0.58475857
0.17659358 0.33425793 0.27166190
0.01049294 0.16551753 0.45705675
0.17659358 0.33425793 0.39044399
0.00992691 0.16759126 0.33105295
0.17367679 0.33133727 0.51114755
0.00992691 0.16759126 0.21227086
0.18494957 0.33827104 0.63068260
0.01396170 0.50622810 0.58307501
0.17659358 0.66759126 0.27166190
0.00914128 0.49904222 0.45673149
0.17659358 0.66759126 0.39044399
0.00992691 0.50092460 0.33105295
0.17504100 0.66547670 0.51015204
0.00992691 0.50092460 0.21227086
0.18365969 0.67959750 0.62889044
0.00378586 0.83067099 0.58249249
0.17659358 0.00092460 0.27166190
0.01218605 0.83597213 0.45666114
0.17659358 0.00092460 0.39044399
0.00992691 0.83425793 0.33105295
0.17888579 0.00213188 0.51112676
0.00992691 0.83425793 0.21227086
0.16192232 0.99010716 0.63105934
0.33847960 0.16022400 0.58352114
0.50992691 0.33425793 0.27166190
0.34343794 0.16800787 0.45703316
0.50992691 0.33425793 0.39044399
0.34326024 0.16759126 0.33105295
0.50932394 0.33389620 0.51028231
0.34326024 0.16759126 0.21227086
0.49547833 0.32385611 0.63063153
0.34270324 0.50191399 0.58577074
0.50992691 0.66759126 0.27166190
0.34186581 0.49942764 0.45793063
0.50992691 0.66759126 0.39044399
0.34326024 0.50092460 0.33105295
0.51082430 0.66860578 0.50894267
0.34326024 0.50092460 0.21227086
0.50528182 0.67029162 0.62757568
0.34629188 0.84221196 0.58304575
0.50992691 0.00092460 0.27166190
0.34269981 0.83198883 0.45680709
0.50992691 0.00092460 0.39044399
0.34326024 0.83425793 0.33105295
0.50761829 0.99806350 0.51045654
0.34326024 0.83425793 0.21227086
0.52278021 0.01431423 0.62961966
0.68215839 0.17415720 0.58186617
0.84326024 0.33425793 0.27166190
0.67480512 0.16537625 0.45646868
0.84326024 0.33425793 0.39044399
0.67659358 0.16759126 0.33105295
0.84271579 0.33040798 0.50944308
0.67659358 0.16759126 0.21227086
0.85544939 0.34552655 0.62823338
0.67262706 0.48966841 0.57870149
0.84326024 0.66759126 0.27166190
0.67653663 0.50211533 0.45569583
0.84326024 0.66759126 0.39044399
0.67659358 0.50092460 0.33105295
0.84551429 0.66940535 0.50885236
0.67659358 0.50092460 0.21227086
0.83231222 0.65610756 0.62603121
0.67668350 0.83383495 0.58578907
0.84326024 0.00092460 0.27166190
0.67829328 0.83564289 0.45785718
0.84326024 0.00092460 0.39044399
0.67659358 0.83425793 0.33105295
0.84414069 0.00164312 0.51153401
0.67659358 0.83425793 0.21227086
0.84085731 0.00284528 0.63053077
0.10953814 0.27009474 0.57187326
0.27062691 0.24022460 0.27166190
0.08256024 0.09495793 0.27166190
0.23878816 0.06399705 0.57017337
0.11059266 0.26787490 0.45156118
0.27062691 0.24022460 0.39044399
0.08256024 0.09495793 0.39044399
0.24176988 0.06627808 0.45137337
0.10396024 0.26162460 0.33105295
0.27529235 0.23220936 0.51074526
0.07541772 0.10075682 0.51126997
0.24922691 0.07355793 0.33105295
0.10396024 0.26162460 0.21227086
0.26608017 0.22967022 0.63067266
0.08433355 0.10164519 0.63223795
0.24922691 0.07355793 0.21227086
0.11510741 0.60250600 0.57090178
0.27062691 0.57355793 0.27166190
0.08256024 0.42829126 0.27166190
0.24546550 0.39948421 0.57274315
0.11182637 0.60167192 0.45142229
0.27062691 0.57355793 0.39044399
0.08256024 0.42829126 0.39044399
0.24232837 0.40019638 0.45154852
0.10396024 0.59495793 0.33105295
0.27879496 0.56797019 0.51191271
0.07768432 0.43587774 0.51065193
0.24922691 0.40689126 0.33105295
0.10396024 0.59495793 0.21227086
0.27003720 0.56898907 0.63255119
0.07566835 0.42815423 0.62950189
0.24922691 0.40689126 0.21227086
0.10741114 0.93064060 0.57139855
0.27062691 0.90689126 0.27166190
0.08256024 0.76162460 0.27166190
0.24476806 0.73879558 0.57202634
0.10980119 0.93430220 0.45068362
0.27062691 0.90689126 0.39044399
0.08256024 0.76162460 0.39044399
0.24336716 0.73384378 0.45103409
0.10396024 0.92829126 0.33105295
0.27808471 0.90058196 0.51058274
0.07541868 0.76684515 0.51010930
0.24922691 0.74022460 0.33105295
0.10396024 0.92829126 0.21227086
0.28006623 0.91570679 0.62919613
0.07116851 0.75611497 0.62930967
0.24922691 0.74022460 0.21227086
0.43934104 0.26337094 0.57187825
0.60396024 0.24022460 0.27166190
0.41589358 0.09495793 0.27166190
0.57907112 0.07139811 0.57110064
0.44252849 0.26732097 0.45075022
0.60396024 0.24022460 0.39044399
0.41589358 0.09495793 0.39044399
0.57669687 0.06697479 0.45076730
0.43729358 0.26162460 0.33105295
0.61079111 0.23441997 0.50999716
0.40869712 0.10017079 0.51050482
0.58256024 0.07355793 0.33105295
0.43729358 0.26162460 0.21227086
0.61547682 0.25113583 0.62636705
0.40662711 0.08660457 0.63008487
0.58256024 0.07355793 0.21227086
0.44447954 0.60228835 0.57361877
0.60396024 0.57355793 0.27166190
0.41589358 0.42829126 0.27166190
0.56946978 0.39906381 0.57034054
0.44415314 0.60187882 0.45168128
0.60396024 0.57355793 0.39044399
0.41589358 0.42829126 0.39044399
0.57448863 0.39937442 0.45149471
0.43729358 0.59495793 0.33105295
0.60907173 0.56527192 0.51012298
0.40852676 0.43391996 0.51108298
0.58256024 0.40689126 0.33105295
0.43729358 0.59495793 0.21227086
0.61321722 0.57033173 0.63339547
0.41725295 0.43443526 0.63359351
0.58256024 0.40689126 0.21227086
0.44823964 0.93679645 0.57044425
0.60396024 0.90689126 0.27166190
0.41589358 0.76162460 0.27166190
0.57719884 0.73136474 0.57263831
0.44460278 0.93475312 0.45127230
0.60396024 0.90689126 0.39044399
0.41589358 0.76162460 0.39044399
0.57609078 0.73347440 0.45168068
0.43729358 0.92829126 0.33105295
0.61137906 0.90053573 0.51161890
0.41087777 0.76854107 0.51066740
0.58256024 0.74022460 0.33105295
0.43729358 0.92829126 0.21227086
0.60196633 0.90015448 0.63246817
0.41689999 0.77093114 0.63148622
0.58256024 0.74022460 0.21227086
0.78339231 0.26919071 0.56982483
0.93729358 0.24022460 0.27166190
0.74922691 0.09495793 0.27166190
0.91057350 0.06696953 0.57247342
0.77785244 0.26834545 0.45096436
0.93729358 0.24022460 0.39044399
0.74922691 0.09495793 0.39044399
0.90957236 0.06657681 0.45167090
0.77062691 0.26162460 0.33105295
0.94525443 0.23425617 0.51081730
0.74434107 0.10251947 0.51029986
0.91589358 0.07355793 0.33105295
0.77062691 0.26162460 0.21227086
0.93804857 0.23793994 0.63206117
0.74767379 0.10203020 0.63135719
0.91589358 0.07355793 0.21227086
0.77603013 0.59622631 0.56929371
0.93729358 0.57355793 0.27166190
0.74922691 0.42829126 0.27166190
0.91012645 0.40610940 0.56999842
0.77630039 0.60095337 0.45053888
0.93729358 0.57355793 0.39044399
0.74922691 0.42829126 0.39044399
0.91003898 0.40067634 0.45066372
0.77062691 0.59495793 0.33105295
0.94506901 0.56824400 0.50991245
0.74066193 0.43361839 0.51010221
0.91589358 0.40689126 0.33105295
0.77062691 0.59495793 0.21227086
0.94687062 0.58080425 0.63061156
0.73823952 0.42052773 0.62640045
0.91589358 0.40689126 0.21227086
0.77459237 0.93617015 0.57274655
0.93729358 0.90689126 0.27166190
0.74922691 0.76162460 0.27166190
0.90415685 0.73161470 0.56994628
0.77738034 0.93528252 0.45172629
0.93729358 0.90689126 0.39044399
0.74922691 0.76162460 0.39044399
0.90883103 0.73363219 0.45065612
0.77062691 0.92829126 0.33105295
0.94209946 0.89920197 0.51058540
0.74190779 0.76747191 0.51121573
0.91589358 0.74022460 0.33105295
0.77062691 0.92829126 0.21227086
0.93601277 0.90223721 0.62936137
0.74866205 0.76360822 0.63386342
0.91589358 0.74022460 0.21227086
0.49136197 0.65040121 0.70570745
0.20573549 0.37051590 0.70180453
0.21330404 0.71842162 0.69934618
0.12942107 0.93634568 0.69611844
0.47427793 0.26671888 0.69599327
0.56150709 0.06514685 0.69613193
0.87782409 0.40044264 0.69687216
0.78279115 0.58973014 0.69169389
0.84036691 0.99400351 0.70219375
0.45032606 0.68994195 0.81273346
0.56368360 0.67607152 0.77071664
0.38087491 0.57623395 0.80386913
0.49394640 0.70161954 0.88424818
0.39152091 0.80183575 0.78828901
0.61624810 0.76168871 0.75892696
0.61767349 0.59238315 0.78059086
0.36739032 0.55824465 0.76168170
0.41669880 0.51488047 0.82227257
0.31133970 0.58397499 0.82367494
0.53016175 0.63612967 0.89866027
0.54262982 0.76310248 0.88998107
0.43109830 0.71344781 0.91048491
0.31839983 0.80606570 0.80535146
0.43054971 0.86681609 0.80095933
0.38464378 0.80257492 0.74410534
0.66398579 0.76821639 0.77961787
0.63880167 0.75563154 0.72786257
0.59045108 0.82489357 0.75918953
0.57989468 0.52889606 0.78554589
0.67632420 0.57123984 0.72437910
0.65934104 0.59893526 0.80359534
0.61389871 0.57581144 0.67790818
0.18919712 0.43214477 0.71090717
0.27336606 0.69290716 0.71205258
0.15383053 0.87197259 0.70575505
0.50144883 0.20236785 0.70421458
0.63021762 0.06261630 0.70326023
0.94222975 0.39112934 0.71094059
0.81605230 0.52661080 0.69775777
0.89179862 0.95630301 0.71777530
position of ions in cartesian coordinates (Angst):
0.15498901 2.33839798 14.48327687
2.44323222 4.62457211 6.72851107
0.14517339 2.28999130 11.32036330
2.44323222 4.62457211 9.67050113
0.13734217 2.31868206 8.19950622
2.40287744 4.58416379 12.66008207
0.13734217 2.31868206 5.25751617
2.55884018 4.68009485 15.62072141
0.19316487 7.00383788 14.44157852
2.44323222 9.23635206 6.72851107
0.12647272 6.90441879 11.31230728
2.44323222 9.23635206 9.67050113
0.13734217 6.93046216 8.19950622
2.42175175 9.20709641 12.63542532
0.13734217 6.93046216 5.25751617
2.54099426 9.40246248 15.57633326
0.05237866 11.49261557 14.42715069
2.44323222 0.01279216 6.72851107
0.16859815 11.56595865 11.31056485
2.44323222 0.01279216 9.67050113
0.13734217 11.54224211 8.19950622
2.47494573 0.02949528 12.65956715
0.13734217 11.54224211 5.25751617
2.24025035 13.69846920 15.63005249
4.68298035 2.21675352 14.45262825
7.05501217 4.62457211 6.72851107
4.75158067 2.32444600 11.31977903
7.05501217 4.62457211 9.67050113
4.74912213 2.31868206 8.19950622
7.04666988 4.61956745 12.63865184
4.74912213 2.31868206 5.25751617
6.85511116 4.48065939 15.61945651
4.74141584 6.94415070 14.50834626
7.05501217 9.23635206 6.72851107
4.72982972 6.90975120 11.34200753
7.05501217 9.23635206 9.67050113
4.74912213 6.93046216 8.19950622
7.06742787 9.25038829 12.60547169
4.74912213 6.93046216 5.25751617
6.99074578 9.27371246 15.54376934
4.79106590 11.65228882 14.44085381
7.05501217 0.01279216 6.72851107
4.74136839 11.51084834 11.31417973
7.05501217 0.01279216 9.67050113
4.74912213 11.54224211 8.19950622
7.02307163 13.80854786 12.64296716
4.74912213 11.54224211 5.25751617
7.23284195 0.19804224 15.59439455
9.43789326 2.40952408 14.41163802
11.66679213 4.62457211 6.72851107
9.33615827 2.28803665 11.30579801
11.66679213 4.62457211 9.67050113
9.36090222 2.31868206 8.19950622
11.65925948 4.57130674 12.61786583
9.36090222 2.31868206 5.25751617
11.83543316 4.78047730 15.56005923
9.30602407 6.77472894 14.33325536
11.66679213 9.23635206 6.72851107
9.36011430 6.94693631 11.28665609
11.66679213 9.23635206 9.67050113
9.36090222 6.93046216 8.19950622
11.69797768 9.26145062 12.60323490
9.36090222 6.93046216 5.25751617
11.51532255 9.07747117 15.50551597
9.36214629 11.53639004 14.50880025
11.66679213 0.01279216 6.72851107
9.38441815 11.56140350 11.34018832
11.66679213 0.01279216 9.67050113
9.36090222 11.54224211 8.19950622
11.67897345 0.02273312 12.66965390
9.36090222 11.54224211 5.25751617
11.63354678 0.03936542 15.61696089
1.51549741 3.73685256 14.16413403
3.74421531 3.32358902 6.72851107
1.14224899 1.31377525 6.72851107
3.30371538 0.88542095 14.12203122
1.53008705 3.70614032 11.18424924
3.74421531 3.32358902 9.67050113
1.14224899 1.31377525 9.67050113
3.34496849 0.91697977 11.17959757
1.43832527 3.61966529 8.19950622
3.80876326 3.21269545 12.65011817
1.04342980 1.39400486 12.66311417
3.44813904 1.01769897 8.19950622
1.43832527 3.61966529 5.25751617
3.68130962 3.17756558 15.62047522
1.16678334 1.40629576 15.65924426
3.44813904 1.01769897 5.25751617
1.59255015 8.33587536 14.14007245
3.74421531 7.93536897 6.72851107
1.14224899 5.92555520 6.72851107
3.39609865 5.52699987 14.18567943
1.54715585 8.32433558 11.18080922
3.74421531 7.93536897 9.67050113
1.14224899 5.92555520 9.67050113
3.35269539 5.53685298 11.18393568
1.43832527 8.23144525 8.19950622
3.85722306 7.85806069 12.67903352
1.07478898 6.03051673 12.64780658
3.44813904 5.62947893 8.19950622
1.43832527 8.23144525 5.25751617
3.73605647 7.87215724 15.66700257
1.04689735 5.92365934 15.59147763
3.44813904 5.62947893 5.25751617
1.48606964 12.87572912 14.15237643
3.74421531 12.54714893 6.72851107
1.14224899 10.53733529 6.72851107
3.38644933 10.22148804 14.16792551
1.51913680 12.92638860 11.16251387
3.74421531 12.54714893 9.67050113
1.14224899 10.53733529 9.67050113
3.36706740 10.15297820 11.17119430
1.43832527 12.84322520 8.19950622
3.84739651 12.45985761 12.64609288
1.04344308 10.60956338 12.63436674
3.44813904 10.24125902 8.19950622
1.43832527 12.84322520 5.25751617
3.87481151 12.66911478 15.58390458
0.98464053 10.46110769 15.58671673
3.44813904 10.24125902 5.25751617
6.07843266 3.64382650 14.16425762
8.35599527 3.32358902 6.72851107
5.75402908 1.31377525 6.72851107
8.01164583 0.98781713 14.14499781
6.12253212 3.69847651 11.16416342
8.35599527 3.32358902 9.67050113
5.75402908 1.31377525 9.67050113
7.97879727 0.92661899 11.16458646
6.05010536 3.61966529 8.19950622
8.45050268 3.24327999 12.63158926
5.65446361 1.38589694 12.64416296
8.05991899 1.01769897 8.19950622
6.05010536 3.61966529 5.25751617
8.51533107 3.47454959 15.51383404
5.62582432 1.19820367 15.60591686
8.05991899 1.01769897 5.25751617
6.14952556 8.33286410 14.20736675
8.35599527 7.93536897 6.72851107
5.75402908 5.92555520 6.72851107
7.87880803 5.52118349 14.12617168
6.14500970 8.32719811 11.18722388
8.35599527 7.93536897 9.67050113
5.75402908 5.92555520 9.67050113
7.94824552 5.52548089 11.18260292
6.05010536 8.23144525 8.19950622
8.42671447 7.82072921 12.63470556
5.65210662 6.00343018 12.65848281
8.05991899 5.62947893 8.19950622
6.05010536 8.23144525 5.25751617
8.48406873 7.89073340 15.68791367
5.77283643 6.01055953 15.69281871
8.05991899 5.62947893 5.25751617
6.20154782 12.96089740 14.12874037
8.35599527 12.54714893 6.72851107
5.75402908 10.53733529 6.72851107
7.98574220 10.11867984 14.18308276
6.15123063 12.93262723 11.17709428
8.35599527 12.54714893 9.67050113
5.75402908 10.53733529 9.67050113
7.97041181 10.14786771 11.18720902
6.05010536 12.84322520 8.19950622
8.45863716 12.45921801 12.67175645
5.68463365 10.63302701 12.64818974
8.05991899 10.24125902 8.19950622
6.05010536 12.84322520 5.25751617
8.32840884 12.45394328 15.66494634
5.76795311 10.66609444 15.64062544
8.05991899 10.24125902 5.25751617
10.83849896 3.72434500 14.11339860
12.96777536 3.32358902 6.72851107
10.36580904 1.31377525 6.72851107
12.59809397 0.92654622 14.17899877
10.76185298 3.71265054 11.16946723
12.96777536 3.32358902 9.67050113
10.36580904 1.31377525 9.67050113
12.58424286 0.92111280 11.18696678
10.66188531 3.61966529 8.19950622
13.07791643 3.24101376 12.65190245
10.29821178 1.41839172 12.63908652
12.67169908 1.01769897 8.19950622
10.66188531 3.61966529 5.25751617
12.97822090 3.29197997 15.65486578
10.34432109 1.41162251 15.63742963
12.67169908 1.01769897 5.25751617
10.73664070 8.24899372 14.10024384
12.96777536 7.93536897 6.72851107
10.36580904 5.92555520 6.72851107
12.59190888 5.61866163 14.11769807
10.74037984 8.31439420 11.15892896
12.96777536 7.93536897 9.67050113
10.36580904 5.92555520 9.67050113
12.59069870 5.54349339 11.16202099
10.66188531 8.23144525 8.19950622
13.07535108 7.86184894 12.62949117
10.24730963 5.99925786 12.63419113
12.67169908 5.62947893 8.19950622
10.66188531 8.23144525 5.25751617
13.10027696 8.03562427 15.61896189
10.21379476 5.81814412 15.51466129
12.67169908 5.62947893 5.25751617
10.71674880 12.95223232 14.18576364
12.96777536 12.54714893 6.72851107
10.36580904 10.53733529 6.72851107
12.50931743 10.12213812 14.11640667
10.75532131 12.93995166 11.18833868
12.96777536 12.54714893 9.67050113
10.36580904 10.53733529 9.67050113
12.57398630 10.15005078 11.16183275
10.66188531 12.84322520 8.19950622
13.03426634 12.44076498 12.64615876
10.26454652 10.61823482 12.66177075
12.67169908 10.24125902 8.19950622
10.66188531 12.84322520 5.25751617
12.95005492 12.48275856 15.58799724
10.35799401 10.56477935 15.69950383
12.67169908 10.24125902 5.25751617
6.79815992 8.99852188 17.47893389
2.84642045 5.12621345 17.38226653
2.95113392 9.93960738 17.32137821
1.79058451 12.95466084 17.24143368
6.56179642 3.69014639 17.23833347
7.76864150 0.90132882 17.24176780
12.14499475 5.54026007 17.26010178
10.83018171 8.15911700 17.13184660
11.62676192 13.75237652 17.39190671
6.23041415 9.54558146 20.12974983
7.79875426 9.35367934 19.08907891
5.26953388 7.97239262 19.91019846
6.83391639 9.70714489 21.90102355
5.41682491 11.09367023 19.52431067
8.52600199 10.53822228 18.79707259
8.54572274 8.19582229 19.33364320
5.08296999 7.72350454 18.86530188
5.76516958 7.12354636 20.36601412
4.30749060 8.07949254 20.40074797
7.33496807 8.80107027 22.25798162
7.50746805 10.55778227 22.04301554
5.96439155 9.87079302 22.55085383
4.40516990 11.15219302 19.94691275
5.95680162 11.99269532 19.83812865
5.32167748 11.10389689 18.42997130
9.18646916 10.62853495 19.30954422
8.83803830 10.45441927 18.02767102
8.16909145 11.41268300 18.80357591
8.02304006 7.31745681 19.45636918
9.35717526 7.90329741 17.94139257
9.12220746 8.28647296 19.90341724
8.49349738 7.96654705 16.79040269
2.61760648 5.97886982 17.60772035
3.78211238 9.58660615 17.63608982
2.12829768 12.06403725 17.48011285
6.93771506 2.79982801 17.44195855
8.71927505 0.86631780 17.41832125
13.03606895 5.41140740 17.60854810
11.29036103 7.28583947 17.28203654
12.33833712 13.23077729 17.77782992
--------------------------------------------------------------------------------------------------------
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 1189176. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 42007. 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 2376
Maximum index for augmentation-charges 2464 (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) : 0.2530647E+05 (-0.8064304E+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 = 613485.21399665
-Hartree energ DENC = -778126.29854485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8813.64544493
PAW double counting = 144957.64711919 -143809.38955668
entropy T*S EENTRO = -0.04211680
eigenvalues EBANDS = -5648.93068782
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25306.46828911 eV
energy without entropy = 25306.51040591 energy(sigma->0) = 25306.48232805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2484
total energy-change (2. order) :-0.2296468E+05 (-0.2188020E+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 = 613485.21399665
-Hartree energ DENC = -778126.29854485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8813.64544493
PAW double counting = 144957.64711919 -143809.38955668
entropy T*S EENTRO = 0.00715442
eigenvalues EBANDS = -28613.66166569
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2341.78658247 eV
energy without entropy = 2341.77942804 energy(sigma->0) = 2341.78419766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.4568201E+04 (-0.4513245E+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 = 613485.21399665
-Hartree energ DENC = -778126.29854485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8813.64544493
PAW double counting = 144957.64711919 -143809.38955668
entropy T*S EENTRO = 0.09037287
eigenvalues EBANDS = -33181.94596829
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2226.41450170 eV
energy without entropy = -2226.50487456 energy(sigma->0) = -2226.44462598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3208
total energy-change (2. order) :-0.4479739E+03 (-0.4468981E+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 = 613485.21399665
-Hartree energ DENC = -778126.29854485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8813.64544493
PAW double counting = 144957.64711919 -143809.38955668
entropy T*S EENTRO = 0.11562054
eigenvalues EBANDS = -33629.94506606
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2674.38835179 eV
energy without entropy = -2674.50397233 energy(sigma->0) = -2674.42689197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) :-0.6192776E+02 (-0.6190932E+02)
number of electron 1834.9998155 magnetization
augmentation part 367.5135920 magnetization
Broyden mixing:
rms(total) = 0.19334E+02 rms(broyden)= 0.19330E+02
rms(prec ) = 0.20199E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 613485.21399665
-Hartree energ DENC = -778126.29854485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8813.64544493
PAW double counting = 144957.64711919 -143809.38955668
entropy T*S EENTRO = 0.11147573
eigenvalues EBANDS = -33691.86868491
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2736.31611545 eV
energy without entropy = -2736.42759118 energy(sigma->0) = -2736.35327402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3122
total energy-change (2. order) : 0.5767850E+03 (-0.5056985E+03)
number of electron 1834.9999105 magnetization
augmentation part 382.5822556 magnetization
Broyden mixing:
rms(total) = 0.95641E+01 rms(broyden)= 0.95533E+01
rms(prec ) = 0.10120E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7468
0.7468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 613485.21399665
-Hartree energ DENC = -778807.39202793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8896.87704007
PAW double counting = 167805.81818890 -166927.23873629
entropy T*S EENTRO = -0.02239177
eigenvalues EBANDS = -32247.40977815
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2159.53107402 eV
energy without entropy = -2159.50868225 energy(sigma->0) = -2159.52361010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------