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 00:43:56
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 0.009 0.171 0.584- 87 1.81 182 1.82 73 1.96 172 2.02 178 2.23 83 2.25 3 3.16 72 3.40
56 3.43 24 3.44
2 0.174 0.334 0.271- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.006 0.164 0.456- 83 1.85 178 1.86 176 1.94 77 2.01 79 2.17 174 2.19 5 3.13 1 3.16
4 0.174 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 2.98
5 0.007 0.167 0.330- 180 1.84 81 1.84 79 2.05 174 2.05 75 2.05 170 2.05 7 2.94 3 3.13
6 0.171 0.330 0.510- 77 1.91 73 1.93 82 1.96 99 1.97 96 2.00 92 2.07 4 2.98 8 2.98
7 0.007 0.167 0.211- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.184 0.341 0.630- 218 1.84 92 1.84 86 1.88 103 1.95 73 2.06 6 2.98 33 3.30 25 3.46
9 0.012 0.506 0.583- 103 1.80 198 1.83 89 1.95 188 2.03 99 2.22 194 2.23 11 3.14 56 3.31
64 3.40
10 0.174 0.667 0.271- 90 1.84 107 1.84 101 2.05 120 2.05 116 2.05 97 2.05 12 2.94
11 0.007 0.498 0.456- 99 1.85 194 1.86 192 1.94 93 2.01 95 2.16 190 2.19 13 3.12 9 3.14
12 0.174 0.667 0.390- 94 1.84 111 1.84 93 1.98 112 1.99 97 2.05 116 2.05 10 2.94 14 2.97
13 0.007 0.500 0.330- 97 1.84 196 1.84 190 2.05 95 2.05 186 2.05 91 2.05 15 2.94 11 3.12
14 0.172 0.664 0.510- 93 1.91 89 1.92 98 1.96 115 1.97 112 1.99 108 2.08 16 2.96 12 2.97
15 0.007 0.500 0.211- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.183 0.680 0.629- 108 1.83 219 1.87 119 1.89 102 1.94 89 2.05 14 2.96 41 3.36 17 3.44
33 3.47
17 0.002 0.829 0.582- 214 1.79 119 1.81 204 1.98 105 2.00 210 2.21 115 2.22 19 3.12 24 3.34
16 3.44
18 0.174 0.000 0.271- 75 1.84 106 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.010 0.835 0.456- 115 1.85 210 1.87 109 1.92 208 2.02 111 2.16 206 2.18 21 3.11 17 3.12
20 0.174 0.000 0.390- 79 1.84 110 1.84 80 1.98 109 1.98 84 2.05 113 2.05 18 2.94 22 2.99
21 0.007 0.834 0.330- 113 1.84 212 1.84 206 2.05 111 2.05 107 2.05 202 2.05 23 2.94 19 3.11
22 0.176 0.002 0.510- 76 1.89 80 1.93 83 1.97 114 1.97 109 2.01 105 2.06 24 2.98 20 2.99
23 0.007 0.834 0.211- 117 1.84 216 1.84 202 2.05 107 2.05 21 2.94
24 0.160 0.991 0.630- 220 1.84 105 1.85 87 1.88 118 1.93 76 2.10 22 2.98 17 3.34 1 3.44
25 0.335 0.160 0.583- 135 1.80 86 1.81 76 1.94 121 2.02 131 2.22 82 2.23 27 3.14 32 3.35
48 3.46 8 3.46
26 0.507 0.334 0.271- 122 1.84 139 1.84 133 2.05 152 2.05 148 2.05 129 2.05 28 2.94
27 0.341 0.167 0.456- 131 1.85 82 1.86 125 1.94 80 2.00 127 2.17 78 2.18 29 3.12 25 3.14
28 0.507 0.334 0.390- 126 1.84 143 1.84 144 1.98 125 1.99 129 2.05 148 2.05 26 2.94 30 2.98
29 0.341 0.167 0.330- 84 1.84 129 1.84 127 2.05 78 2.05 74 2.05 123 2.05 31 2.94 27 3.12
30 0.507 0.333 0.510- 140 1.92 144 1.94 130 1.96 147 1.97 125 1.97 121 2.05 28 2.98 32 2.98
31 0.341 0.167 0.211- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.493 0.323 0.630- 221 1.83 121 1.85 151 1.88 134 1.95 140 2.08 30 2.98 25 3.35 33 3.44
33 0.341 0.502 0.585- 102 1.80 151 1.83 92 1.98 137 1.99 98 2.22 147 2.27 35 3.16 8 3.30
40 3.37 32 3.44 16 3.47
34 0.507 0.667 0.271- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.340 0.499 0.457- 147 1.84 98 1.86 96 1.95 141 2.01 143 2.19 94 2.20 37 3.14 33 3.16
36 0.507 0.667 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 0.341 0.500 0.330- 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 0.508 0.669 0.508- 160 1.91 141 1.93 163 1.95 146 1.98 156 2.02 137 2.05 40 2.94 36 2.94
39 0.341 0.500 0.211- 104 1.84 149 1.84 90 2.05 139 2.05 37 2.94
40 0.503 0.668 0.627- 137 1.85 167 1.87 156 1.91 217 1.94 150 2.01 38 2.94 33 3.37 41 3.43
65 3.46
41 0.344 0.841 0.583- 118 1.78 167 1.83 153 1.95 108 2.03 114 2.20 163 2.25 43 3.14 16 3.36
40 3.43
42 0.507 0.000 0.271- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.339 0.832 0.456- 114 1.86 163 1.86 112 1.93 157 2.01 159 2.18 110 2.18 45 3.12 41 3.14
44 0.507 0.000 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 0.341 0.834 0.330- 116 1.84 161 1.84 110 2.05 159 2.05 106 2.05 155 2.05 47 2.94 43 3.12
46 0.505 0.997 0.510- 153 1.90 157 1.91 131 1.97 162 1.97 128 2.00 124 2.06 48 2.97 44 2.97
47 0.341 0.834 0.211- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.521 0.014 0.629- 124 1.82 222 1.87 135 1.90 166 1.93 153 2.08 46 2.97 49 3.32 25 3.46
65 3.47
49 0.680 0.173 0.582- 134 1.78 183 1.84 169 1.94 124 2.03 179 2.20 130 2.21 51 3.12 48 3.32
72 3.43
50 0.841 0.334 0.271- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.672 0.164 0.456- 179 1.86 130 1.86 128 1.93 173 2.02 175 2.16 126 2.18 53 3.11 49 3.12
52 0.841 0.334 0.390- 191 1.84 174 1.84 173 1.98 192 1.98 177 2.05 196 2.05 50 2.94 54 2.95
53 0.674 0.167 0.330- 132 1.84 177 1.84 175 2.05 126 2.05 171 2.05 122 2.05 55 2.94 51 3.11
54 0.839 0.330 0.509- 173 1.91 169 1.92 178 1.96 195 1.98 192 1.98 188 2.06 52 2.95 56 2.95
55 0.674 0.167 0.211- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94
56 0.852 0.346 0.627- 188 1.83 182 1.88 223 1.91 199 1.92 169 2.05 54 2.95 9 3.31 1 3.43
57 3.47
57 0.667 0.492 0.580- 199 1.79 150 1.86 140 1.92 185 2.08 146 2.17 195 2.17 59 3.08 64 3.41
56 3.47
58 0.841 0.667 0.271- 186 1.84 203 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.673 0.500 0.455- 195 1.86 146 1.86 189 1.96 144 1.99 142 2.16 191 2.17 57 3.08 61 3.10
60 0.841 0.667 0.390- 190 1.84 207 1.84 208 1.97 189 1.98 193 2.05 212 2.05 62 2.90 58 2.94
61 0.674 0.500 0.330- 193 1.84 148 1.84 191 2.05 142 2.05 138 2.05 187 2.05 63 2.94 59 3.10
62 0.842 0.668 0.507- 208 1.89 204 1.94 189 1.94 194 1.96 211 1.98 185 2.06 64 2.89 60 2.90
63 0.674 0.500 0.211- 197 1.84 152 1.84 187 2.05 138 2.05 61 2.94
64 0.833 0.657 0.623- 185 1.79 198 1.89 215 1.90 204 1.93 224 2.11 62 2.89 65 3.39 9 3.40
57 3.41
65 0.675 0.833 0.585- 166 1.80 215 1.84 201 1.99 156 2.00 211 2.25 162 2.26 67 3.18 64 3.39
40 3.46 48 3.47
66 0.841 0.000 0.271- 171 1.84 202 1.84 184 2.05 213 2.05 209 2.05 180 2.05 68 2.94
67 0.675 0.834 0.457- 211 1.85 162 1.85 205 1.96 160 1.99 207 2.19 158 2.20 69 3.14 65 3.18
70 3.47
68 0.841 0.000 0.390- 175 1.84 206 1.84 176 1.99 205 1.99 180 2.05 209 2.05 66 2.94 70 3.01
69 0.674 0.834 0.330- 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 0.840 0.998 0.511- 205 1.95 210 1.95 201 1.96 179 1.98 176 1.99 172 2.03 72 2.95 68 3.01
67 3.47
71 0.674 0.834 0.211- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.844 0.008 0.630- 225 1.79 183 1.88 172 1.88 214 1.94 201 2.01 70 2.95 1 3.40 49 3.43
73 0.107 0.270 0.571- 6 1.93 1 1.96 8 2.06
74 0.268 0.240 0.271- 2 1.84 31 2.05 29 2.05
75 0.080 0.094 0.271- 18 1.84 7 2.05 5 2.05
76 0.236 0.063 0.569- 22 1.89 25 1.94 24 2.10
77 0.108 0.267 0.451- 6 1.91 4 1.99 3 2.01
78 0.268 0.240 0.390- 4 1.84 29 2.05 27 2.18
79 0.080 0.094 0.390- 20 1.84 5 2.05 3 2.17
80 0.239 0.066 0.451- 22 1.93 20 1.98 27 2.00
81 0.101 0.261 0.330- 5 1.84 4 2.05 2 2.05
82 0.273 0.232 0.510- 27 1.86 6 1.96 25 2.23
83 0.073 0.100 0.510- 3 1.85 22 1.97 1 2.25
84 0.246 0.073 0.330- 29 1.84 20 2.05 18 2.05
85 0.101 0.261 0.211- 7 1.84 2 2.05
86 0.261 0.229 0.630- 25 1.81 8 1.88
87 0.082 0.102 0.631- 1 1.81 24 1.88
88 0.246 0.073 0.211- 31 1.84 18 2.05
89 0.112 0.602 0.570- 14 1.92 9 1.95 16 2.05
90 0.268 0.573 0.271- 10 1.84 39 2.05 37 2.05
91 0.080 0.428 0.271- 2 1.84 15 2.05 13 2.05
92 0.244 0.399 0.572- 8 1.84 33 1.98 6 2.07
93 0.109 0.601 0.451- 14 1.91 12 1.98 11 2.01
94 0.268 0.573 0.390- 12 1.84 37 2.05 35 2.20
95 0.080 0.428 0.390- 4 1.84 13 2.05 11 2.16
96 0.240 0.400 0.451- 35 1.95 4 1.99 6 2.00
97 0.101 0.594 0.330- 13 1.84 12 2.05 10 2.05
98 0.276 0.567 0.511- 35 1.86 14 1.96 33 2.22
99 0.075 0.435 0.510- 11 1.85 6 1.97 9 2.22
100 0.246 0.406 0.330- 37 1.84 4 2.05 2 2.05
101 0.101 0.594 0.211- 15 1.84 10 2.05
102 0.267 0.568 0.632- 33 1.80 16 1.94
103 0.072 0.426 0.629- 9 1.80 8 1.95
104 0.246 0.406 0.211- 39 1.84 2 2.05
105 0.104 0.930 0.571- 24 1.85 17 2.00 22 2.06
106 0.268 0.906 0.271- 18 1.84 47 2.05 45 2.05
107 0.080 0.761 0.271- 10 1.84 23 2.05 21 2.05
108 0.243 0.738 0.571- 16 1.83 41 2.03 14 2.08
109 0.107 0.934 0.450- 19 1.92 20 1.98 22 2.01
110 0.268 0.906 0.390- 20 1.84 45 2.05 43 2.18
111 0.080 0.761 0.390- 12 1.84 21 2.05 19 2.16
112 0.241 0.733 0.450- 43 1.93 12 1.99 14 1.99
113 0.101 0.928 0.330- 21 1.84 20 2.05 18 2.05
114 0.275 0.900 0.510- 43 1.86 22 1.97 41 2.20
115 0.073 0.766 0.510- 19 1.85 14 1.97 17 2.22
116 0.246 0.740 0.330- 45 1.84 12 2.05 10 2.05
117 0.101 0.928 0.211- 23 1.84 18 2.05
118 0.277 0.915 0.629- 41 1.78 24 1.93
119 0.069 0.755 0.629- 17 1.81 16 1.89
120 0.246 0.740 0.211- 47 1.84 10 2.05
121 0.436 0.263 0.571- 32 1.85 25 2.02 30 2.05
122 0.601 0.240 0.271- 26 1.84 55 2.05 53 2.05
123 0.413 0.094 0.271- 42 1.84 31 2.05 29 2.05
124 0.576 0.071 0.570- 48 1.82 49 2.03 46 2.06
125 0.440 0.267 0.450- 27 1.94 30 1.97 28 1.99
126 0.601 0.240 0.390- 28 1.84 53 2.05 51 2.18
127 0.413 0.094 0.390- 44 1.84 29 2.05 27 2.17
128 0.574 0.066 0.450- 51 1.93 44 1.98 46 2.00
129 0.435 0.261 0.330- 29 1.84 28 2.05 26 2.05
130 0.608 0.234 0.509- 51 1.86 30 1.96 49 2.21
131 0.406 0.099 0.510- 27 1.85 46 1.97 25 2.22
132 0.580 0.073 0.330- 53 1.84 44 2.05 42 2.05
133 0.435 0.261 0.211- 31 1.84 26 2.05
134 0.613 0.249 0.626- 49 1.78 32 1.95
135 0.404 0.086 0.629- 25 1.80 48 1.90
136 0.580 0.073 0.211- 55 1.84 42 2.05
137 0.441 0.602 0.572- 40 1.85 33 1.99 38 2.05
138 0.601 0.573 0.271- 34 1.84 63 2.05 61 2.05
139 0.413 0.428 0.271- 26 1.84 39 2.05 37 2.05
140 0.567 0.398 0.569- 57 1.92 30 1.92 32 2.08
141 0.442 0.602 0.451- 38 1.93 36 1.99 35 2.01
142 0.601 0.573 0.390- 36 1.84 61 2.05 59 2.16
143 0.413 0.428 0.390- 28 1.84 37 2.05 35 2.19
144 0.572 0.399 0.451- 30 1.94 28 1.98 59 1.99
145 0.435 0.594 0.330- 37 1.84 36 2.05 34 2.05
146 0.607 0.565 0.510- 59 1.86 38 1.98 57 2.17
147 0.406 0.433 0.510- 35 1.84 30 1.97 33 2.27
148 0.580 0.406 0.330- 61 1.84 28 2.05 26 2.05
149 0.435 0.594 0.211- 39 1.84 34 2.05
150 0.610 0.570 0.632- 57 1.86 40 2.01
151 0.416 0.435 0.632- 33 1.83 32 1.88
152 0.580 0.406 0.211- 63 1.84 26 2.05
153 0.446 0.936 0.570- 46 1.90 41 1.95 48 2.08
154 0.601 0.906 0.271- 42 1.84 71 2.05 69 2.05
155 0.413 0.761 0.271- 34 1.84 47 2.05 45 2.05
156 0.576 0.731 0.572- 40 1.91 65 2.00 38 2.02
157 0.442 0.934 0.450- 46 1.91 44 1.98 43 2.01
158 0.601 0.906 0.390- 44 1.84 69 2.05 67 2.20
159 0.413 0.761 0.390- 36 1.84 45 2.05 43 2.18
160 0.574 0.733 0.451- 38 1.91 67 1.99 36 1.99
161 0.435 0.928 0.330- 45 1.84 44 2.05 42 2.05
162 0.609 0.900 0.511- 67 1.85 46 1.97 65 2.26
163 0.409 0.769 0.510- 43 1.86 38 1.95 41 2.25
164 0.580 0.740 0.330- 69 1.84 36 2.05 34 2.05
165 0.435 0.928 0.211- 47 1.84 42 2.05
166 0.601 0.901 0.632- 65 1.80 48 1.93
167 0.415 0.770 0.631- 41 1.83 40 1.87
168 0.580 0.740 0.211- 71 1.84 34 2.05
169 0.781 0.268 0.570- 54 1.92 49 1.94 56 2.05
170 0.935 0.240 0.271- 50 1.84 7 2.05 5 2.05
171 0.746 0.094 0.271- 66 1.84 55 2.05 53 2.05
172 0.909 0.068 0.572- 72 1.88 1 2.02 70 2.03
173 0.775 0.267 0.450- 54 1.91 52 1.98 51 2.02
174 0.935 0.240 0.390- 52 1.84 5 2.05 3 2.19
175 0.746 0.094 0.390- 68 1.84 53 2.05 51 2.16
176 0.907 0.066 0.451- 3 1.94 68 1.99 70 1.99
177 0.768 0.261 0.330- 53 1.84 52 2.05 50 2.05
178 0.942 0.234 0.510- 3 1.86 54 1.96 1 2.23
179 0.742 0.102 0.510- 51 1.86 70 1.98 49 2.20
180 0.913 0.073 0.330- 5 1.84 68 2.05 66 2.05
181 0.768 0.261 0.211- 55 1.84 50 2.05
182 0.936 0.239 0.632- 1 1.82 56 1.88
183 0.741 0.097 0.632- 49 1.84 72 1.88
184 0.913 0.073 0.211- 7 1.84 66 2.05
185 0.774 0.596 0.568- 64 1.79 62 2.06 57 2.08
186 0.935 0.573 0.271- 58 1.84 15 2.05 13 2.05
187 0.746 0.428 0.271- 50 1.84 63 2.05 61 2.05
188 0.907 0.406 0.569- 56 1.83 9 2.03 54 2.06
189 0.774 0.600 0.450- 62 1.94 59 1.96 60 1.98
190 0.935 0.573 0.390- 60 1.84 13 2.05 11 2.19
191 0.746 0.428 0.390- 52 1.84 61 2.05 59 2.17
192 0.907 0.400 0.450- 11 1.94 54 1.98 52 1.98
193 0.768 0.594 0.330- 61 1.84 60 2.05 58 2.05
194 0.942 0.567 0.509- 11 1.86 62 1.96 9 2.23
195 0.738 0.433 0.509- 59 1.86 54 1.98 57 2.17
196 0.913 0.406 0.330- 13 1.84 52 2.05 50 2.05
197 0.768 0.594 0.211- 63 1.84 58 2.05
198 0.944 0.579 0.631- 9 1.83 64 1.89
199 0.735 0.419 0.626- 57 1.79 56 1.92
200 0.913 0.406 0.211- 15 1.84 50 2.05
201 0.773 0.936 0.572- 70 1.96 65 1.99 72 2.01
202 0.935 0.906 0.271- 66 1.84 23 2.05 21 2.05
203 0.746 0.761 0.271- 58 1.84 71 2.05 69 2.05
204 0.902 0.730 0.569- 64 1.93 62 1.94 17 1.98
205 0.775 0.935 0.451- 70 1.95 67 1.96 68 1.99
206 0.935 0.906 0.390- 68 1.84 21 2.05 19 2.18
207 0.746 0.761 0.390- 60 1.84 69 2.05 67 2.19
208 0.906 0.733 0.450- 62 1.89 60 1.97 19 2.02
209 0.768 0.928 0.330- 69 1.84 68 2.05 66 2.05
210 0.940 0.898 0.510- 19 1.87 70 1.95 17 2.21
211 0.740 0.767 0.510- 67 1.85 62 1.98 65 2.25
212 0.913 0.740 0.330- 21 1.84 60 2.05 58 2.05
213 0.768 0.928 0.211- 71 1.84 66 2.05
214 0.928 0.896 0.628- 17 1.79 72 1.94
215 0.747 0.762 0.634- 65 1.84 64 1.90
216 0.913 0.740 0.211- 23 1.84 58 2.05
217 0.488 0.646 0.704- 248 1.24 40 1.94
218 0.215 0.380 0.699- 249 0.93 8 1.84
219 0.218 0.723 0.697- 250 0.96 16 1.87
220 0.124 0.938 0.695- 251 0.98 24 1.84
221 0.471 0.267 0.695- 252 0.99 32 1.83
222 0.558 0.067 0.695- 253 0.97 48 1.87
223 0.875 0.406 0.696- 254 0.97 56 1.91
224 0.779 0.584 0.692- 255 1.01 246 1.12 64 2.11
225 0.875 0.018 0.700- 256 0.97 72 1.79
226 0.476 0.687 0.827- 230 1.85 228 1.86 229 1.88 227 1.89
227 0.595 0.685 0.789- 232 1.31 231 1.43 226 1.89
228 0.418 0.567 0.817- 234 1.09 235 1.09 233 1.09 226 1.86
229 0.516 0.702 0.899- 237 1.10 236 1.10 238 1.10 226 1.88
230 0.408 0.792 0.801- 240 1.10 241 1.10 239 1.10 226 1.85
231 0.631 0.773 0.766- 243 0.89 242 0.90 244 0.98 227 1.43
232 0.651 0.609 0.793- 247 0.87 245 1.05 227 1.31
233 0.397 0.556 0.775- 228 1.09
234 0.462 0.507 0.830- 228 1.09
235 0.352 0.565 0.841- 228 1.09
236 0.559 0.640 0.913- 229 1.10
237 0.559 0.768 0.905- 229 1.10
238 0.452 0.707 0.925- 229 1.10
239 0.335 0.791 0.818- 230 1.10
240 0.441 0.861 0.813- 230 1.10
241 0.402 0.790 0.757- 230 1.10
242 0.695 0.769 0.760- 231 0.90
243 0.602 0.781 0.734- 231 0.89
244 0.623 0.834 0.785- 231 0.98
245 0.624 0.543 0.808- 232 1.05
246 0.699 0.569 0.693- 224 1.12
247 0.712 0.612 0.785- 232 0.87
248 0.546 0.578 0.698- 217 1.24
249 0.221 0.447 0.703- 218 0.93
250 0.284 0.708 0.706- 219 0.96
251 0.149 0.874 0.705- 220 0.98
252 0.497 0.203 0.703- 221 0.99
253 0.628 0.073 0.699- 222 0.97
254 0.942 0.405 0.707- 223 0.97
255 0.814 0.520 0.695- 224 1.01
256 0.933 0.986 0.712- 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)
0.009018400 0.170736000 0.584093160
0.173847130 0.333641530 0.270837190
0.005887090 0.164253200 0.456464600
0.173847130 0.333641530 0.389619280
0.007180460 0.166974860 0.330228240
0.170594990 0.329598470 0.509796030
0.007180460 0.166974860 0.211446150
0.184430480 0.340943860 0.629721000
0.011845970 0.505624280 0.582595980
0.173847130 0.666974860 0.270837190
0.006724960 0.497891390 0.456083860
0.173847130 0.666974860 0.389619280
0.007180460 0.500308200 0.330228240
0.172152630 0.663943860 0.509585150
0.007180460 0.500308200 0.211446150
0.182757600 0.679993710 0.628649230
0.002235980 0.829206530 0.581927580
0.173847130 0.000308200 0.270837190
0.010102180 0.835211150 0.455914980
0.173847130 0.000308200 0.389619280
0.007180460 0.833641530 0.330228240
0.175742360 0.002170430 0.510142540
0.007180460 0.833641530 0.211446150
0.159708890 0.990554570 0.630066100
0.335109600 0.160152410 0.582886750
0.507180460 0.333641530 0.270837190
0.341263630 0.167338190 0.456217610
0.507180460 0.333641530 0.389619280
0.340513790 0.166974860 0.330228240
0.507017730 0.332854120 0.509742630
0.340513790 0.166974860 0.211446150
0.493008430 0.323340740 0.629759510
0.340635580 0.502156120 0.584676780
0.507180460 0.666974860 0.270837190
0.339540780 0.498638740 0.457020160
0.507180460 0.666974860 0.389619280
0.340513790 0.500308200 0.330228240
0.508142860 0.668988370 0.508352970
0.340513790 0.500308200 0.211446150
0.502996260 0.667520740 0.626944760
0.344393910 0.841415490 0.582889350
0.507180460 0.000308200 0.270837190
0.339055310 0.831745150 0.456260470
0.507180460 0.000308200 0.389619280
0.340513790 0.833641530 0.330228240
0.504521170 0.997078700 0.509580580
0.340513790 0.833641530 0.211446150
0.520515760 0.014255650 0.628667260
0.679819250 0.172638400 0.581556240
0.840513790 0.333641530 0.270837190
0.672400690 0.164205940 0.455924460
0.840513790 0.333641530 0.389619280
0.673847130 0.166974860 0.330228240
0.838614950 0.330499190 0.508682770
0.673847130 0.166974860 0.211446150
0.852460220 0.346449490 0.627342500
0.666850230 0.492214260 0.579603280
0.840513790 0.666974860 0.270837190
0.673239040 0.500407960 0.455413730
0.840513790 0.666974860 0.389619280
0.673847130 0.500308200 0.330228240
0.842356780 0.667740700 0.506772510
0.673847130 0.500308200 0.211446150
0.832752120 0.657290100 0.622988470
0.675300070 0.833019590 0.585467230
0.840513790 0.000308200 0.270837190
0.674965150 0.834422470 0.457176910
0.840513790 0.000308200 0.389619280
0.673847130 0.833641530 0.330228240
0.839534730 0.997745230 0.511066480
0.673847130 0.833641530 0.211446150
0.844291900 0.008301710 0.629953730
0.107365260 0.270161350 0.570826840
0.267880460 0.239608200 0.270837190
0.079813790 0.094341530 0.270837190
0.236264370 0.063339830 0.569273660
0.107786390 0.267363850 0.450651120
0.267880460 0.239608200 0.389619280
0.079813790 0.094341530 0.389619280
0.239038720 0.065595950 0.450629690
0.101213790 0.261008200 0.330228240
0.272782540 0.231582880 0.509964090
0.072883720 0.100336960 0.510383590
0.246480460 0.072941530 0.330228240
0.101213790 0.261008200 0.211446150
0.261491430 0.228618190 0.629903230
0.082200190 0.102082750 0.631067950
0.246480460 0.072941530 0.211446150
0.112237030 0.601932650 0.570351460
0.267880460 0.572941530 0.270837190
0.079813790 0.427674860 0.270837190
0.243503480 0.399294710 0.571610530
0.109093640 0.600953640 0.450661100
0.267880460 0.572941530 0.389619280
0.079813790 0.427674860 0.389619280
0.239684070 0.399652940 0.450588870
0.101213790 0.594341530 0.330228240
0.276052050 0.567203010 0.511029150
0.075004460 0.435359820 0.510161950
0.246480460 0.406274860 0.330228240
0.101213790 0.594341530 0.211446150
0.266971810 0.567783410 0.631885780
0.071974990 0.426033830 0.629000730
0.246480460 0.406274860 0.211446150
0.103841960 0.930454630 0.571148020
0.267880460 0.906274860 0.270837190
0.079813790 0.761008200 0.270837190
0.242698250 0.737852370 0.571347220
0.107208740 0.933611790 0.449915440
0.267880460 0.906274860 0.389619280
0.079813790 0.761008200 0.389619280
0.240559030 0.733159650 0.450337530
0.101213790 0.927674860 0.330228240
0.275032970 0.899975040 0.510021350
0.072774390 0.766183830 0.509526980
0.246480460 0.739608200 0.330228240
0.101213790 0.927674860 0.211446150
0.277041150 0.914635850 0.628728860
0.068580480 0.754580930 0.629301870
0.246480460 0.739608200 0.211446150
0.436314850 0.263016300 0.571187420
0.601213790 0.239608200 0.270837190
0.413147130 0.094341530 0.270837190
0.575841600 0.070966900 0.570027330
0.440013570 0.266586100 0.449946580
0.601213790 0.239608200 0.389619280
0.413147130 0.094341530 0.389619280
0.573948600 0.066201530 0.450065380
0.434547130 0.261008200 0.330228240
0.608270420 0.233544950 0.509466030
0.405898700 0.099460470 0.509717230
0.579813790 0.072941530 0.330228240
0.434547130 0.261008200 0.211446150
0.612509550 0.249205020 0.625608670
0.403685200 0.086313580 0.629151470
0.579813790 0.072941530 0.211446150
0.441017630 0.602243310 0.571911140
0.601213790 0.572941530 0.270837190
0.413147130 0.427674860 0.270837190
0.566647590 0.398282700 0.569488880
0.441701500 0.601576410 0.451009160
0.601213790 0.572941530 0.389619280
0.413147130 0.427674860 0.389619280
0.571779700 0.398731480 0.450734020
0.434547130 0.594341530 0.330228240
0.606574800 0.564887590 0.509699540
0.406065970 0.433254810 0.510130440
0.579813790 0.406274860 0.330228240
0.434547130 0.594341530 0.211446150
0.610242630 0.569709550 0.632221810
0.415602260 0.434814160 0.632474580
0.579813790 0.406274860 0.211446150
0.445840180 0.936408400 0.570127620
0.601213790 0.906274860 0.270837190
0.413147130 0.761008200 0.270837190
0.575796050 0.731333870 0.571869450
0.441700450 0.934187230 0.450449590
0.601213790 0.906274860 0.389619280
0.413147130 0.761008200 0.389619280
0.573628410 0.733174690 0.450731650
0.434547130 0.927674860 0.330228240
0.608898360 0.899998110 0.510968550
0.408541840 0.768600820 0.510025600
0.579813790 0.739608200 0.330228240
0.434547130 0.927674860 0.211446150
0.600914620 0.900526680 0.631781140
0.415353060 0.770276700 0.631129080
0.579813790 0.739608200 0.211446150
0.780914670 0.267989800 0.569762800
0.934547130 0.239608200 0.270837190
0.746480460 0.094341530 0.270837190
0.908634990 0.067565850 0.571692450
0.775098240 0.267456660 0.450198390
0.934547130 0.239608200 0.389619280
0.746480460 0.094341530 0.389619280
0.906635840 0.065936790 0.450808530
0.767880460 0.261008200 0.330228240
0.942478840 0.234092510 0.510220020
0.741614210 0.101623040 0.509772510
0.913147130 0.072941530 0.330228240
0.767880460 0.261008200 0.211446150
0.935756390 0.239063910 0.631516090
0.741335030 0.096736840 0.631836260
0.913147130 0.072941530 0.211446150
0.773927640 0.595715020 0.568472720
0.934547130 0.572941530 0.270837190
0.746480460 0.427674860 0.270837190
0.906871950 0.406304030 0.569129360
0.773604050 0.600241890 0.449684500
0.934547130 0.572941530 0.389619280
0.746480460 0.427674860 0.389619280
0.907300530 0.399757540 0.450050580
0.767880460 0.594341530 0.330228240
0.942485200 0.567380420 0.509184860
0.738081640 0.432546560 0.508998010
0.913147130 0.406274860 0.330228240
0.767880460 0.594341530 0.211446150
0.944081950 0.579237460 0.630871070
0.734785140 0.419365900 0.625742990
0.913147130 0.406274860 0.211446150
0.773458560 0.935584200 0.571771180
0.934547130 0.906274860 0.270837190
0.746480460 0.761008200 0.270837190
0.902065400 0.729837680 0.568641150
0.774569030 0.934538790 0.450937010
0.934547130 0.906274860 0.389619280
0.746480460 0.761008200 0.389619280
0.906260740 0.732844130 0.449759030
0.767880460 0.927674860 0.330228240
0.939638210 0.898468350 0.509676140
0.739626920 0.766883750 0.510413190
0.913147130 0.739608200 0.330228240
0.767880460 0.927674860 0.211446150
0.928177250 0.896442060 0.627643520
0.746877470 0.762265180 0.633969520
0.913147130 0.739608200 0.211446150
0.487851370 0.645557580 0.703652700
0.214583330 0.380417750 0.698679130
0.217937530 0.722890740 0.697450580
0.123618970 0.938232590 0.695201350
0.470737800 0.267457710 0.695338950
0.558189730 0.066567360 0.695237740
0.874701660 0.405889240 0.695609950
0.779047760 0.583826520 0.691599390
0.874516260 0.018094870 0.699842350
0.476398420 0.686748050 0.826644880
0.594964420 0.684835640 0.788715800
0.417591690 0.567478800 0.816614280
0.516150670 0.701876460 0.898651860
0.408491990 0.792281860 0.800814910
0.631189840 0.772616640 0.766045140
0.650568710 0.608816560 0.793012950
0.396689960 0.555558580 0.774637000
0.462045750 0.507015030 0.829568840
0.352009870 0.565497350 0.840917550
0.558594010 0.639897740 0.912812190
0.558794290 0.767639250 0.904879590
0.452015770 0.706972580 0.924610130
0.334998300 0.790570860 0.817584360
0.441278710 0.861223260 0.812605280
0.402415280 0.789982490 0.756630190
0.695005270 0.769284230 0.759950370
0.602096080 0.780698580 0.734188440
0.622624720 0.834288370 0.785093970
0.624007950 0.543292770 0.807973510
0.699338910 0.568526060 0.693341740
0.711934310 0.612214710 0.785329310
0.545786530 0.577853780 0.697847950
0.221234850 0.446803070 0.702567140
0.283895530 0.707694040 0.706394240
0.149286510 0.874496990 0.705159850
0.496771340 0.202529000 0.703336490
0.627895690 0.072660200 0.698551880
0.941841850 0.404860460 0.706740980
0.813947950 0.519687700 0.695178630
0.932969670 0.986161510 0.711879070
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)
0.00901840 0.17073600 0.58409316
0.17384713 0.33364153 0.27083719
0.00588709 0.16425320 0.45646460
0.17384713 0.33364153 0.38961928
0.00718046 0.16697486 0.33022824
0.17059499 0.32959847 0.50979603
0.00718046 0.16697486 0.21144615
0.18443048 0.34094386 0.62972100
0.01184597 0.50562428 0.58259598
0.17384713 0.66697486 0.27083719
0.00672496 0.49789139 0.45608386
0.17384713 0.66697486 0.38961928
0.00718046 0.50030820 0.33022824
0.17215263 0.66394386 0.50958515
0.00718046 0.50030820 0.21144615
0.18275760 0.67999371 0.62864923
0.00223598 0.82920653 0.58192758
0.17384713 0.00030820 0.27083719
0.01010218 0.83521115 0.45591498
0.17384713 0.00030820 0.38961928
0.00718046 0.83364153 0.33022824
0.17574236 0.00217043 0.51014254
0.00718046 0.83364153 0.21144615
0.15970889 0.99055457 0.63006610
0.33510960 0.16015241 0.58288675
0.50718046 0.33364153 0.27083719
0.34126363 0.16733819 0.45621761
0.50718046 0.33364153 0.38961928
0.34051379 0.16697486 0.33022824
0.50701773 0.33285412 0.50974263
0.34051379 0.16697486 0.21144615
0.49300843 0.32334074 0.62975951
0.34063558 0.50215612 0.58467678
0.50718046 0.66697486 0.27083719
0.33954078 0.49863874 0.45702016
0.50718046 0.66697486 0.38961928
0.34051379 0.50030820 0.33022824
0.50814286 0.66898837 0.50835297
0.34051379 0.50030820 0.21144615
0.50299626 0.66752074 0.62694476
0.34439391 0.84141549 0.58288935
0.50718046 0.00030820 0.27083719
0.33905531 0.83174515 0.45626047
0.50718046 0.00030820 0.38961928
0.34051379 0.83364153 0.33022824
0.50452117 0.99707870 0.50958058
0.34051379 0.83364153 0.21144615
0.52051576 0.01425565 0.62866726
0.67981925 0.17263840 0.58155624
0.84051379 0.33364153 0.27083719
0.67240069 0.16420594 0.45592446
0.84051379 0.33364153 0.38961928
0.67384713 0.16697486 0.33022824
0.83861495 0.33049919 0.50868277
0.67384713 0.16697486 0.21144615
0.85246022 0.34644949 0.62734250
0.66685023 0.49221426 0.57960328
0.84051379 0.66697486 0.27083719
0.67323904 0.50040796 0.45541373
0.84051379 0.66697486 0.38961928
0.67384713 0.50030820 0.33022824
0.84235678 0.66774070 0.50677251
0.67384713 0.50030820 0.21144615
0.83275212 0.65729010 0.62298847
0.67530007 0.83301959 0.58546723
0.84051379 0.00030820 0.27083719
0.67496515 0.83442247 0.45717691
0.84051379 0.00030820 0.38961928
0.67384713 0.83364153 0.33022824
0.83953473 0.99774523 0.51106648
0.67384713 0.83364153 0.21144615
0.84429190 0.00830171 0.62995373
0.10736526 0.27016135 0.57082684
0.26788046 0.23960820 0.27083719
0.07981379 0.09434153 0.27083719
0.23626437 0.06333983 0.56927366
0.10778639 0.26736385 0.45065112
0.26788046 0.23960820 0.38961928
0.07981379 0.09434153 0.38961928
0.23903872 0.06559595 0.45062969
0.10121379 0.26100820 0.33022824
0.27278254 0.23158288 0.50996409
0.07288372 0.10033696 0.51038359
0.24648046 0.07294153 0.33022824
0.10121379 0.26100820 0.21144615
0.26149143 0.22861819 0.62990323
0.08220019 0.10208275 0.63106795
0.24648046 0.07294153 0.21144615
0.11223703 0.60193265 0.57035146
0.26788046 0.57294153 0.27083719
0.07981379 0.42767486 0.27083719
0.24350348 0.39929471 0.57161053
0.10909364 0.60095364 0.45066110
0.26788046 0.57294153 0.38961928
0.07981379 0.42767486 0.38961928
0.23968407 0.39965294 0.45058887
0.10121379 0.59434153 0.33022824
0.27605205 0.56720301 0.51102915
0.07500446 0.43535982 0.51016195
0.24648046 0.40627486 0.33022824
0.10121379 0.59434153 0.21144615
0.26697181 0.56778341 0.63188578
0.07197499 0.42603383 0.62900073
0.24648046 0.40627486 0.21144615
0.10384196 0.93045463 0.57114802
0.26788046 0.90627486 0.27083719
0.07981379 0.76100820 0.27083719
0.24269825 0.73785237 0.57134722
0.10720874 0.93361179 0.44991544
0.26788046 0.90627486 0.38961928
0.07981379 0.76100820 0.38961928
0.24055903 0.73315965 0.45033753
0.10121379 0.92767486 0.33022824
0.27503297 0.89997504 0.51002135
0.07277439 0.76618383 0.50952698
0.24648046 0.73960820 0.33022824
0.10121379 0.92767486 0.21144615
0.27704115 0.91463585 0.62872886
0.06858048 0.75458093 0.62930187
0.24648046 0.73960820 0.21144615
0.43631485 0.26301630 0.57118742
0.60121379 0.23960820 0.27083719
0.41314713 0.09434153 0.27083719
0.57584160 0.07096690 0.57002733
0.44001357 0.26658610 0.44994658
0.60121379 0.23960820 0.38961928
0.41314713 0.09434153 0.38961928
0.57394860 0.06620153 0.45006538
0.43454713 0.26100820 0.33022824
0.60827042 0.23354495 0.50946603
0.40589870 0.09946047 0.50971723
0.57981379 0.07294153 0.33022824
0.43454713 0.26100820 0.21144615
0.61250955 0.24920502 0.62560867
0.40368520 0.08631358 0.62915147
0.57981379 0.07294153 0.21144615
0.44101763 0.60224331 0.57191114
0.60121379 0.57294153 0.27083719
0.41314713 0.42767486 0.27083719
0.56664759 0.39828270 0.56948888
0.44170150 0.60157641 0.45100916
0.60121379 0.57294153 0.38961928
0.41314713 0.42767486 0.38961928
0.57177970 0.39873148 0.45073402
0.43454713 0.59434153 0.33022824
0.60657480 0.56488759 0.50969954
0.40606597 0.43325481 0.51013044
0.57981379 0.40627486 0.33022824
0.43454713 0.59434153 0.21144615
0.61024263 0.56970955 0.63222181
0.41560226 0.43481416 0.63247458
0.57981379 0.40627486 0.21144615
0.44584018 0.93640840 0.57012762
0.60121379 0.90627486 0.27083719
0.41314713 0.76100820 0.27083719
0.57579605 0.73133387 0.57186945
0.44170045 0.93418723 0.45044959
0.60121379 0.90627486 0.38961928
0.41314713 0.76100820 0.38961928
0.57362841 0.73317469 0.45073165
0.43454713 0.92767486 0.33022824
0.60889836 0.89999811 0.51096855
0.40854184 0.76860082 0.51002560
0.57981379 0.73960820 0.33022824
0.43454713 0.92767486 0.21144615
0.60091462 0.90052668 0.63178114
0.41535306 0.77027670 0.63112908
0.57981379 0.73960820 0.21144615
0.78091467 0.26798980 0.56976280
0.93454713 0.23960820 0.27083719
0.74648046 0.09434153 0.27083719
0.90863499 0.06756585 0.57169245
0.77509824 0.26745666 0.45019839
0.93454713 0.23960820 0.38961928
0.74648046 0.09434153 0.38961928
0.90663584 0.06593679 0.45080853
0.76788046 0.26100820 0.33022824
0.94247884 0.23409251 0.51022002
0.74161421 0.10162304 0.50977251
0.91314713 0.07294153 0.33022824
0.76788046 0.26100820 0.21144615
0.93575639 0.23906391 0.63151609
0.74133503 0.09673684 0.63183626
0.91314713 0.07294153 0.21144615
0.77392764 0.59571502 0.56847272
0.93454713 0.57294153 0.27083719
0.74648046 0.42767486 0.27083719
0.90687195 0.40630403 0.56912936
0.77360405 0.60024189 0.44968450
0.93454713 0.57294153 0.38961928
0.74648046 0.42767486 0.38961928
0.90730053 0.39975754 0.45005058
0.76788046 0.59434153 0.33022824
0.94248520 0.56738042 0.50918486
0.73808164 0.43254656 0.50899801
0.91314713 0.40627486 0.33022824
0.76788046 0.59434153 0.21144615
0.94408195 0.57923746 0.63087107
0.73478514 0.41936590 0.62574299
0.91314713 0.40627486 0.21144615
0.77345856 0.93558420 0.57177118
0.93454713 0.90627486 0.27083719
0.74648046 0.76100820 0.27083719
0.90206540 0.72983768 0.56864115
0.77456903 0.93453879 0.45093701
0.93454713 0.90627486 0.38961928
0.74648046 0.76100820 0.38961928
0.90626074 0.73284413 0.44975903
0.76788046 0.92767486 0.33022824
0.93963821 0.89846835 0.50967614
0.73962692 0.76688375 0.51041319
0.91314713 0.73960820 0.33022824
0.76788046 0.92767486 0.21144615
0.92817725 0.89644206 0.62764352
0.74687747 0.76226518 0.63396952
0.91314713 0.73960820 0.21144615
0.48785137 0.64555758 0.70365270
0.21458333 0.38041775 0.69867913
0.21793753 0.72289074 0.69745058
0.12361897 0.93823259 0.69520135
0.47073780 0.26745771 0.69533895
0.55818973 0.06656736 0.69523774
0.87470166 0.40588924 0.69560995
0.77904776 0.58382652 0.69159939
0.87451626 0.01809487 0.69984235
0.47639842 0.68674805 0.82664488
0.59496442 0.68483564 0.78871580
0.41759169 0.56747880 0.81661428
0.51615067 0.70187646 0.89865186
0.40849199 0.79228186 0.80081491
0.63118984 0.77261664 0.76604514
0.65056871 0.60881656 0.79301295
0.39668996 0.55555858 0.77463700
0.46204575 0.50701503 0.82956884
0.35200987 0.56549735 0.84091755
0.55859401 0.63989774 0.91281219
0.55879429 0.76763925 0.90487959
0.45201577 0.70697258 0.92461013
0.33499830 0.79057086 0.81758436
0.44127871 0.86122326 0.81260528
0.40241528 0.78998249 0.75663019
0.69500527 0.76928423 0.75995037
0.60209608 0.78069858 0.73418844
0.62262472 0.83428837 0.78509397
0.62400795 0.54329277 0.80797351
0.69933891 0.56852606 0.69334174
0.71193431 0.61221471 0.78532931
0.54578653 0.57785378 0.69784795
0.22123485 0.44680307 0.70256714
0.28389553 0.70769404 0.70639424
0.14928651 0.87449699 0.70515985
0.49677134 0.20252900 0.70333649
0.62789569 0.07266020 0.69855188
0.94184185 0.40486046 0.70674098
0.81394795 0.51968770 0.69517863
0.93296967 0.98616151 0.71187907
position of ions in cartesian coordinates (Angst):
0.12477263 2.36219061 14.46679602
2.40523415 4.61604401 6.70808469
0.08144989 2.27249887 11.30569695
2.40523415 4.61604401 9.65007474
0.09934411 2.31015396 8.17907984
2.36023969 4.56010690 12.62660768
0.09934411 2.31015396 5.23708979
2.55165840 4.71707422 15.59690454
0.16389302 6.99548383 14.42971393
2.40523415 9.22782396 6.70808469
0.09304211 6.88849666 11.29626680
2.40523415 9.22782396 9.65007474
0.09934411 6.92193405 8.17907984
2.38179017 9.18588904 12.62138461
0.09934411 6.92193405 5.23708979
2.52851353 9.40794418 15.57035898
0.03093554 11.47235427 14.41315902
2.40523415 0.00426405 6.70808469
0.13976710 11.55543023 11.29208399
2.40523415 0.00426405 9.65007474
0.09934411 11.53371401 8.17907984
2.43145530 0.03002864 12.63519003
0.09934411 11.53371401 5.23708979
2.20962679 13.70465926 15.60545196
4.63635525 2.21576304 14.43691571
7.01701411 4.61604401 6.70808469
4.72149835 2.31518075 11.29957952
7.01701411 4.61604401 9.65007474
4.71112406 2.31015396 8.17907984
7.01476268 4.60514992 12.62528507
4.71112406 2.31015396 5.23708979
6.82093925 4.47352907 15.59785835
4.71280907 6.94750065 14.48125110
7.01701411 9.22782396 6.70808469
4.69766214 6.89883651 11.31945704
7.01701411 9.22782396 9.65007474
4.71112406 6.92193405 8.17907984
7.03032924 9.25568155 12.59086603
4.71112406 6.92193405 5.23708979
6.95912428 9.23537639 15.52814274
4.76480684 11.64126939 14.43698011
7.01701411 0.00426405 6.70808469
4.69094549 11.50747694 11.30064107
7.01701411 0.00426405 9.65007474
4.71112406 11.53371401 8.17907984
6.98022192 13.79492282 12.62127142
4.71112406 11.53371401 5.23708979
7.20151251 0.19723176 15.57080555
9.40553046 2.38851096 14.40396169
11.62879406 4.61604401 6.70808469
9.30289216 2.27184501 11.29231879
11.62879406 4.61604401 9.65007474
9.32290415 2.31015396 8.17907984
11.60252296 4.57256866 12.59903450
9.32290415 2.31015396 5.23708979
11.79407698 4.79324649 15.53799395
9.22609966 6.80995164 14.35559085
11.62879406 9.22782396 6.70808469
9.31449102 6.92331427 11.27966905
11.62879406 9.22782396 9.65007474
9.32290415 6.92193405 8.17907984
11.65429245 9.23841962 12.55172126
9.32290415 6.92193405 5.23708979
11.52140872 9.09383201 15.43015351
9.34300607 11.52510925 14.50082893
11.62879406 0.00426405 6.70808469
9.33837234 11.54451858 11.32333942
11.62879406 0.00426405 9.65007474
9.32290415 11.53371401 8.17907984
11.61524843 13.80414449 12.65807413
9.32290415 11.53371401 5.23708979
11.68106550 0.11485698 15.60266879
1.48543488 3.73777413 14.13821634
3.70621724 3.31506091 6.70808469
1.10425092 1.30524714 6.70808469
3.26879789 0.87632808 14.09974724
1.49126135 3.69906977 11.16170891
3.70621724 3.31506091 9.65007474
1.10425092 1.30524714 9.65007474
3.30718196 0.90754227 11.16117814
1.40032720 3.61113719 8.17907984
3.77403919 3.20402788 12.63077018
1.00837105 1.38819596 12.64116034
3.41014097 1.00917087 8.17907984
1.40032720 3.61113719 5.23708979
3.61782284 3.16301039 15.60141800
1.13726758 1.41234955 15.63026574
3.41014097 1.00917087 5.23708979
1.55283747 8.32794287 14.12644215
3.70621724 7.92684087 6.70808469
1.10425092 5.91702710 6.70808469
3.36895344 5.52437807 14.15762674
1.50934760 8.31439793 11.16195610
3.70621724 7.92684087 9.65007474
1.10425092 5.91702710 9.65007474
3.31611060 5.52933431 11.16016711
1.40032720 8.22291714 8.17907984
3.81927397 7.84744649 12.65714955
1.03771221 6.02335113 12.63567077
3.41014097 5.62095082 8.17907984
1.40032720 8.22291714 5.23708979
3.69364576 7.85547652 15.65052172
0.99579846 5.89432289 15.57906492
3.41014097 5.62095082 5.23708979
1.43668882 12.87315616 14.14617131
3.70621724 12.53862082 6.70808469
1.10425092 10.52880719 6.70808469
3.35781281 10.20843841 14.15110509
1.48326937 12.91683654 11.14348762
3.70621724 12.53862082 9.65007474
1.10425092 10.52880719 9.65007474
3.32821597 10.14351303 11.15394193
1.40032720 12.83469710 8.17907984
3.80517465 12.45146067 12.63218840
1.00685843 10.60041379 12.61994386
3.41014097 10.23273091 8.17907984
1.40032720 12.83469710 5.23708979
3.83295850 12.65429796 15.57233126
0.94883426 10.43988372 15.58652354
3.41014097 10.23273091 5.23708979
6.03656430 3.63891994 14.14714717
8.31799720 3.31506091 6.70808469
5.71603101 1.30524714 6.70808469
7.96696432 0.98185119 14.11841411
6.08773735 3.68830933 11.14425890
8.31799720 3.31506091 9.65007474
5.71603101 1.30524714 9.65007474
7.94077402 0.91592068 11.14720133
6.01210729 3.61113719 8.17907984
8.41562807 3.23117379 12.61843425
5.61574652 1.37606942 12.62465596
8.02192092 1.00917087 8.17907984
6.01210729 3.61113719 5.23708979
8.47427788 3.44783618 15.49505051
5.58512199 1.19417773 15.58279844
8.02192092 1.00917087 5.23708979
6.10162886 8.33224096 14.16507224
8.31799720 7.92684087 6.70808469
5.71603101 5.91702710 6.70808469
7.83976207 5.51037657 14.10507780
6.11109043 8.32301417 11.17057683
8.31799720 7.92684087 9.65007474
5.71603101 5.91702710 9.65007474
7.91076655 5.51658559 11.16376218
6.01210729 8.22291714 8.17907984
8.39216859 7.81541187 12.62421782
5.61806076 5.99422760 12.63489033
8.02192092 5.62095082 8.17907984
6.01210729 8.22291714 5.23708979
8.44291427 7.88212533 15.65884450
5.74999857 6.01580174 15.66510510
8.02192092 5.62095082 5.23708979
6.16835048 12.95552859 14.12089809
8.31799720 12.53862082 6.70808469
5.71603101 10.52880719 6.70808469
7.96633412 10.11825274 14.16403966
6.11107590 12.92479795 11.15671743
8.31799720 12.53862082 9.65007474
5.71603101 10.52880719 9.65007474
7.93634409 10.14372112 11.16370348
6.01210729 12.83469710 8.17907984
8.42431584 12.45177985 12.65564861
5.65231526 10.63385367 12.63229366
8.02192092 10.23273091 8.17907984
6.01210729 12.83469710 5.23708979
8.31385808 12.45909280 15.64793000
5.74655081 10.65704004 15.63177981
8.02192092 10.23273091 5.23708979
10.80421997 3.70773000 14.11186224
12.92977729 3.31506091 6.70808469
10.32781097 1.30524714 6.70808469
12.57127402 0.93479651 14.15965573
10.72374768 3.70035383 11.15049572
12.92977729 3.31506091 9.65007474
10.32781097 1.30524714 9.65007474
12.54361510 0.91225791 11.16560764
10.62388724 3.61113719 8.17907984
13.03951519 3.23874947 12.63710905
10.26048474 1.40598931 12.62602514
12.63370101 1.00917087 8.17907984
10.62388724 3.61113719 5.23708979
12.94650781 3.30753048 15.64136526
10.25662219 1.33838707 15.64929521
12.63370101 1.00917087 5.23708979
10.70755203 8.24191984 14.07990959
12.92977729 7.92684087 6.70808469
10.32781097 5.91702710 6.70808469
12.54688176 5.62135440 14.09617322
10.70307506 8.30455063 11.13776771
12.92977729 7.92684087 9.65007474
10.32781097 5.91702710 9.65007474
12.55281131 5.53078148 11.14683476
10.62388724 8.22291714 8.17907984
13.03960319 7.84990102 12.61147025
10.21161044 5.98442872 12.60684235
12.63370101 5.62095082 8.17907984
10.62388724 8.22291714 5.23708979
13.06169477 8.01394720 15.62538943
10.16600224 5.80206981 15.49837735
12.63370101 5.62095082 5.23708979
10.70106215 12.94412551 14.16160572
12.92977729 12.53862082 6.70808469
10.32781097 10.52880719 6.70808469
12.48038151 10.09755245 14.08408126
10.71642588 12.92966190 11.16878983
12.92977729 12.53862082 9.65007474
10.32781097 10.52880719 9.65007474
12.53842547 10.13914771 11.13961366
10.62388724 12.83469710 8.17907984
13.00021411 12.43061510 12.62363825
10.23298991 10.61009742 12.64189347
12.63370101 10.23273091 8.17907984
10.62388724 12.83469710 5.23708979
12.84164783 12.40258069 15.54544960
10.33330374 10.54619794 15.70213171
12.63370101 10.23273091 5.23708979
6.74958957 8.93150861 17.42804193
2.96883333 5.26320891 17.30485674
3.01523983 10.00143917 17.27442807
1.71031048 12.98076688 17.21871923
6.51281751 3.70036835 17.22212730
7.72274470 0.92098206 17.21962053
12.10179486 5.61561564 17.22883942
10.77839064 8.07743841 17.12950603
12.09922979 0.25034868 17.33366733
6.59113412 9.50139277 20.47430732
8.23153504 9.47493392 19.53488139
5.77752301 7.85126214 20.22586982
7.14112001 9.71069946 22.25777332
5.65162557 10.96148891 19.83455166
8.73272604 10.68941390 18.97337539
9.00083930 8.42318411 19.64131303
5.48834047 7.68634184 19.18617823
6.39256005 7.01472533 20.54672785
4.87017623 7.82384811 20.82781224
7.72833805 8.85320280 22.60849581
7.73110899 10.62055002 22.41202149
6.25379186 9.78120601 22.90070672
4.63481538 10.93781664 20.24989673
6.10524099 11.91531662 20.12657507
5.56755222 10.92967634 18.74018628
9.61563421 10.64330888 18.82242037
8.33020398 10.80123029 18.18434991
8.61422469 11.54266326 19.44517605
8.63336215 7.51664019 20.01185558
9.67559160 7.86575134 17.17266048
9.84985324 8.47019867 19.45100494
7.55114221 7.99480352 17.28427011
3.06085937 6.18167239 17.40115482
3.92779118 9.79118766 17.49594428
2.06542962 12.09896319 17.46537096
6.87300039 2.80205757 17.42021005
8.68715036 1.00527857 17.30170502
13.03070222 5.60138212 17.50453232
11.26124663 7.19005602 17.21815650
12.90795259 13.64387979 17.63179233
--------------------------------------------------------------------------------------------------------
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 1189133. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 41964. 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 2367
Maximum index for augmentation-charges 2467 (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) : 0.2528575E+05 (-0.8062679E+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 = 610886.40672940
-Hartree energ DENC = -775541.75013317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8812.86138614
PAW double counting = 144957.64711919 -143809.38955668
entropy T*S EENTRO = -0.00010797
eigenvalues EBANDS = -5654.64863516
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25285.74943624 eV
energy without entropy = 25285.74954421 energy(sigma->0) = 25285.74947223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2500
total energy-change (2. order) :-0.2293991E+05 (-0.2178593E+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 = 610886.40672940
-Hartree energ DENC = -775541.75013317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8812.86138614
PAW double counting = 144957.64711919 -143809.38955668
entropy T*S EENTRO = 0.00579318
eigenvalues EBANDS = -28594.56489722
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2345.83907533 eV
energy without entropy = 2345.83328215 energy(sigma->0) = 2345.83714427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2650
total energy-change (2. order) :-0.4572188E+04 (-0.4520141E+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 = 610886.40672940
-Hartree energ DENC = -775541.75013317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8812.86138614
PAW double counting = 144957.64711919 -143809.38955668
entropy T*S EENTRO = 0.16191160
eigenvalues EBANDS = -33166.90950976
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2226.34941879 eV
energy without entropy = -2226.51133039 energy(sigma->0) = -2226.40338932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3208
total energy-change (2. order) :-0.4510493E+03 (-0.4498698E+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 = 610886.40672940
-Hartree energ DENC = -775541.75013317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8812.86138614
PAW double counting = 144957.64711919 -143809.38955668
entropy T*S EENTRO = 0.24844845
eigenvalues EBANDS = -33618.04537604
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2677.39874822 eV
energy without entropy = -2677.64719667 energy(sigma->0) = -2677.48156437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) :-0.5999644E+02 (-0.5997836E+02)
number of electron 1834.9999597 magnetization
augmentation part 367.4416710 magnetization
Broyden mixing:
rms(total) = 0.19194E+02 rms(broyden)= 0.19190E+02
rms(prec ) = 0.20028E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 610886.40672940
-Hartree energ DENC = -775541.75013317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8812.86138614
PAW double counting = 144957.64711919 -143809.38955668
entropy T*S EENTRO = 0.23658352
eigenvalues EBANDS = -33678.02995434
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2737.39519145 eV
energy without entropy = -2737.63177497 energy(sigma->0) = -2737.47405263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3098
total energy-change (2. order) : 0.6014611E+03 (-0.4417829E+03)
number of electron 1834.9999680 magnetization
augmentation part 383.5939939 magnetization
Broyden mixing:
rms(total) = 0.93220E+01 rms(broyden)= 0.93108E+01
rms(prec ) = 0.99512E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7530
0.7530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 610886.40672940
-Hartree energ DENC = -776097.68432765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8895.02992057
PAW double counting = 167744.27671055 -166865.50799410
entropy T*S EENTRO = -0.16164525
eigenvalues EBANDS = -32332.91615376
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2135.93412574 eV
energy without entropy = -2135.77248050 energy(sigma->0) = -2135.88024400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) : 0.1371842E+02 (-0.1334919E+03)
number of electron 1834.9999682 magnetization
augmentation part 353.3542209 magnetization
Broyden mixing:
rms(total) = 0.51566E+01 rms(broyden)= 0.51535E+01
rms(prec ) = 0.55393E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0273
1.4353 0.6194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 610886.40672940
-Hartree energ DENC = -776412.38462634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8875.53701620
PAW double counting = 178532.63550626 -177614.60195278
entropy T*S EENTRO = 0.03470437
eigenvalues EBANDS = -32024.46571628
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
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free energy TOTEN = -2122.21570469 eV
energy without entropy = -2122.25040906 energy(sigma->0) = -2122.22727281
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