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 00:43:59
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 0.010 0.170 0.584- 87 1.81 182 1.82 73 1.97 172 2.01 178 2.23 83 2.24 3 3.16 56 3.43
24 3.44 72 3.44
2 0.175 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 0.008 0.165 0.457- 83 1.85 178 1.87 176 1.95 77 2.00 79 2.17 174 2.19 5 3.12 1 3.16
4 0.175 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 0.009 0.167 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 0.172 0.330 0.510- 77 1.92 73 1.94 82 1.96 99 1.97 96 2.00 92 2.06 8 2.97 4 2.98
7 0.009 0.167 0.212- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.185 0.340 0.630- 218 1.84 92 1.85 86 1.88 103 1.95 73 2.04 6 2.97 33 3.32 25 3.46
9 0.013 0.506 0.583- 103 1.79 198 1.83 89 1.95 188 2.02 99 2.22 194 2.22 11 3.13 56 3.31
64 3.41
10 0.175 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 0.008 0.498 0.456- 99 1.85 194 1.85 192 1.94 93 2.01 95 2.16 190 2.18 13 3.12 9 3.13
12 0.175 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 0.009 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 3.12
14 0.174 0.665 0.510- 93 1.91 89 1.92 98 1.97 115 1.97 112 1.99 108 2.08 16 2.96 12 2.97
15 0.009 0.501 0.212- 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 1.88 102 1.94 89 2.04 14 2.96 41 3.37 17 3.44
33 3.47
17 0.003 0.830 0.582- 214 1.79 119 1.81 204 1.97 105 2.01 210 2.20 115 2.23 19 3.12 24 3.34
16 3.44
18 0.175 0.001 0.271- 75 1.84 106 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.011 0.836 0.456- 115 1.85 210 1.87 109 1.92 208 2.02 111 2.17 206 2.18 21 3.11 17 3.12
20 0.175 0.001 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 0.009 0.834 0.331- 113 1.84 212 1.84 206 2.05 111 2.05 202 2.05 107 2.05 23 2.94 19 3.11
22 0.177 0.002 0.511- 76 1.89 80 1.93 114 1.97 83 1.97 109 2.01 105 2.05 24 2.98 20 2.99
23 0.009 0.834 0.212- 117 1.84 216 1.84 202 2.05 107 2.05 21 2.94
24 0.161 0.990 0.631- 220 1.83 105 1.85 87 1.88 118 1.93 76 2.10 22 2.98 17 3.34 1 3.44
25 0.337 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 3.45 8 3.46
26 0.509 0.334 0.271- 122 1.84 139 1.84 133 2.05 152 2.05 129 2.05 148 2.05 28 2.94
27 0.342 0.168 0.457- 131 1.86 82 1.86 125 1.95 80 2.00 127 2.18 78 2.18 29 3.12 25 3.14
28 0.509 0.334 0.390- 126 1.84 143 1.84 144 1.97 125 1.99 129 2.05 148 2.05 26 2.94 30 2.97
29 0.342 0.167 0.331- 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 0.508 0.333 0.510- 140 1.92 144 1.94 130 1.96 147 1.97 125 1.97 121 2.05 28 2.97 32 2.99
31 0.342 0.167 0.212- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.494 0.324 0.630- 221 1.83 121 1.85 151 1.88 134 1.95 140 2.09 30 2.99 25 3.35 33 3.43
33 0.342 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 3.32
40 3.39 32 3.43 16 3.47
34 0.509 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 0.341 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 0.509 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 0.342 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 0.509 0.669 0.509- 160 1.91 141 1.93 163 1.95 146 1.98 156 2.02 137 2.05 36 2.94 40 2.94
39 0.342 0.501 0.212- 104 1.84 149 1.84 90 2.05 139 2.05 37 2.94
40 0.504 0.669 0.627- 137 1.84 167 1.86 156 1.90 217 1.95 150 2.03 38 2.94 33 3.39 41 3.43
65 3.45
41 0.345 0.842 0.583- 118 1.78 167 1.83 153 1.95 108 2.03 114 2.19 163 2.25 43 3.14 16 3.37
40 3.43
42 0.509 0.001 0.271- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.341 0.832 0.457- 163 1.86 114 1.86 112 1.94 157 2.01 159 2.17 110 2.18 45 3.12 41 3.14
44 0.509 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 0.342 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 3.12
46 0.506 0.998 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 0.342 0.834 0.212- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.522 0.014 0.629- 124 1.82 222 1.87 135 1.90 166 1.93 153 2.08 46 2.97 49 3.33 25 3.45
65 3.46
49 0.681 0.173 0.582- 134 1.79 183 1.83 169 1.94 124 2.03 130 2.20 179 2.20 51 3.11 48 3.33
72 3.44
50 0.842 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 0.674 0.165 0.456- 179 1.86 130 1.86 128 1.93 173 2.02 175 2.16 126 2.18 53 3.11 49 3.11
52 0.842 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 0.675 0.167 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 0.841 0.330 0.509- 173 1.91 169 1.91 178 1.95 192 1.98 195 2.00 188 2.06 52 2.95 56 2.95
55 0.675 0.167 0.212- 181 1.84 136 1.84 171 2.05 122 2.05 53 2.94
56 0.854 0.346 0.628- 188 1.83 182 1.88 223 1.90 199 1.92 169 2.05 54 2.95 9 3.31 1 3.43
57 3.46
57 0.670 0.491 0.579- 199 1.78 150 1.90 140 1.91 185 2.07 195 2.13 146 2.17 59 3.07 64 3.41
56 3.46
58 0.842 0.667 0.271- 203 1.84 186 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.675 0.501 0.456- 146 1.86 195 1.86 189 1.96 144 2.00 142 2.15 191 2.16 57 3.07 61 3.09
60 0.842 0.667 0.390- 207 1.84 190 1.84 208 1.97 189 1.98 193 2.05 212 2.05 62 2.92 58 2.94
61 0.675 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 0.844 0.669 0.508- 208 1.90 204 1.93 189 1.96 194 1.96 211 1.98 185 2.05 64 2.90 60 2.92
63 0.675 0.501 0.212- 197 1.84 152 1.84 187 2.05 138 2.05 61 2.94
64 0.833 0.657 0.624- 185 1.80 215 1.89 198 1.89 204 1.97 224 2.05 62 2.90 65 3.41 57 3.41
9 3.41
65 0.676 0.833 0.586- 166 1.80 215 1.84 201 1.99 156 2.00 162 2.25 211 2.25 67 3.17 64 3.41
40 3.45 48 3.46
66 0.842 0.001 0.271- 171 1.84 202 1.84 184 2.05 213 2.05 209 2.05 180 2.05 68 2.94
67 0.677 0.835 0.458- 211 1.85 162 1.85 205 1.96 160 2.00 207 2.19 158 2.20 69 3.14 65 3.17
68 0.842 0.001 0.390- 175 1.84 206 1.84 176 1.99 205 1.99 180 2.05 209 2.05 66 2.94 70 3.00
69 0.675 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 0.842 1.000 0.511- 210 1.96 205 1.96 179 1.97 176 1.98 201 1.98 172 2.00 72 2.95 68 3.00
71 0.675 0.834 0.212- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.843 0.006 0.630- 225 1.77 183 1.88 172 1.91 214 1.92 201 1.97 70 2.95 1 3.44 49 3.44
73 0.108 0.270 0.571- 6 1.94 1 1.97 8 2.04
74 0.269 0.240 0.271- 2 1.84 31 2.05 29 2.05
75 0.081 0.095 0.271- 18 1.84 7 2.05 5 2.05
76 0.238 0.064 0.570- 22 1.89 25 1.94 24 2.10
77 0.109 0.268 0.451- 6 1.92 4 1.99 3 2.00
78 0.269 0.240 0.390- 4 1.84 29 2.05 27 2.18
79 0.081 0.095 0.390- 20 1.84 5 2.05 3 2.17
80 0.240 0.066 0.451- 22 1.93 20 1.98 27 2.00
81 0.103 0.261 0.331- 5 1.84 4 2.05 2 2.05
82 0.274 0.232 0.510- 27 1.86 6 1.96 25 2.23
83 0.074 0.101 0.511- 3 1.85 22 1.97 1 2.24
84 0.248 0.073 0.331- 29 1.84 20 2.05 18 2.05
85 0.103 0.261 0.212- 7 1.84 2 2.05
86 0.264 0.229 0.630- 25 1.81 8 1.88
87 0.083 0.102 0.632- 1 1.81 24 1.88
88 0.248 0.073 0.212- 31 1.84 18 2.05
89 0.114 0.602 0.571- 14 1.92 9 1.95 16 2.04
90 0.269 0.573 0.271- 10 1.84 39 2.05 37 2.05
91 0.081 0.428 0.271- 2 1.84 15 2.05 13 2.05
92 0.244 0.399 0.572- 8 1.85 33 1.98 6 2.06
93 0.110 0.601 0.451- 14 1.91 12 1.98 11 2.01
94 0.269 0.573 0.390- 12 1.84 37 2.05 35 2.20
95 0.081 0.428 0.390- 4 1.84 13 2.05 11 2.16
96 0.241 0.400 0.451- 35 1.95 4 1.99 6 2.00
97 0.103 0.595 0.331- 13 1.84 12 2.05 10 2.05
98 0.277 0.568 0.511- 35 1.86 14 1.97 33 2.22
99 0.076 0.436 0.510- 11 1.85 6 1.97 9 2.22
100 0.248 0.407 0.331- 37 1.84 4 2.05 2 2.05
101 0.103 0.595 0.212- 15 1.84 10 2.05
102 0.269 0.568 0.632- 33 1.80 16 1.94
103 0.074 0.427 0.629- 9 1.79 8 1.95
104 0.248 0.407 0.212- 39 1.84 2 2.05
105 0.106 0.931 0.571- 24 1.85 17 2.01 22 2.05
106 0.269 0.907 0.271- 18 1.84 47 2.05 45 2.05
107 0.081 0.761 0.271- 10 1.84 23 2.05 21 2.05
108 0.244 0.738 0.572- 16 1.83 41 2.03 14 2.08
109 0.109 0.934 0.450- 19 1.92 20 1.98 22 2.01
110 0.269 0.907 0.390- 20 1.84 45 2.05 43 2.18
111 0.081 0.761 0.390- 12 1.84 21 2.05 19 2.17
112 0.242 0.734 0.451- 43 1.94 12 1.99 14 1.99
113 0.103 0.928 0.331- 21 1.84 20 2.05 18 2.05
114 0.277 0.900 0.510- 43 1.86 22 1.97 41 2.19
115 0.074 0.767 0.510- 19 1.85 14 1.97 17 2.23
116 0.248 0.740 0.331- 45 1.84 12 2.05 10 2.05
117 0.103 0.928 0.212- 23 1.84 18 2.05
118 0.279 0.915 0.629- 41 1.78 24 1.93
119 0.070 0.755 0.629- 17 1.81 16 1.88
120 0.248 0.740 0.212- 47 1.84 10 2.05
121 0.438 0.263 0.572- 32 1.85 25 2.02 30 2.05
122 0.603 0.240 0.271- 26 1.84 55 2.05 53 2.05
123 0.415 0.095 0.271- 42 1.84 31 2.05 29 2.05
124 0.577 0.071 0.571- 48 1.82 49 2.03 46 2.06
125 0.441 0.267 0.450- 27 1.95 30 1.97 28 1.99
126 0.603 0.240 0.390- 28 1.84 53 2.05 51 2.18
127 0.415 0.095 0.390- 44 1.84 29 2.05 27 2.18
128 0.575 0.067 0.450- 51 1.93 44 1.98 46 2.00
129 0.436 0.261 0.331- 29 1.84 28 2.05 26 2.05
130 0.610 0.234 0.510- 51 1.86 30 1.96 49 2.20
131 0.407 0.100 0.510- 27 1.86 46 1.97 25 2.22
132 0.581 0.073 0.331- 53 1.84 44 2.05 42 2.05
133 0.436 0.261 0.212- 31 1.84 26 2.05
134 0.614 0.250 0.626- 49 1.79 32 1.95
135 0.405 0.086 0.630- 25 1.80 48 1.90
136 0.581 0.073 0.212- 55 1.84 42 2.05
137 0.443 0.602 0.573- 40 1.84 33 1.99 38 2.05
138 0.603 0.573 0.271- 34 1.84 63 2.05 61 2.05
139 0.415 0.428 0.271- 26 1.84 39 2.05 37 2.05
140 0.568 0.399 0.570- 57 1.91 30 1.92 32 2.09
141 0.443 0.602 0.451- 38 1.93 36 1.99 35 2.01
142 0.603 0.573 0.390- 36 1.84 61 2.05 59 2.15
143 0.415 0.428 0.390- 28 1.84 37 2.05 35 2.19
144 0.573 0.399 0.451- 30 1.94 28 1.97 59 2.00
145 0.436 0.595 0.331- 37 1.84 36 2.05 34 2.05
146 0.608 0.565 0.510- 59 1.86 38 1.98 57 2.17
147 0.407 0.434 0.511- 35 1.84 30 1.97 33 2.27
148 0.581 0.407 0.331- 61 1.84 28 2.05 26 2.05
149 0.436 0.595 0.212- 39 1.84 34 2.05
150 0.612 0.570 0.633- 57 1.90 40 2.03
151 0.416 0.435 0.633- 33 1.83 32 1.88
152 0.581 0.407 0.212- 63 1.84 26 2.05
153 0.447 0.937 0.570- 46 1.90 41 1.95 48 2.08
154 0.603 0.907 0.271- 42 1.84 71 2.05 69 2.05
155 0.415 0.761 0.271- 34 1.84 47 2.05 45 2.05
156 0.577 0.731 0.572- 40 1.90 65 2.00 38 2.02
157 0.443 0.934 0.451- 46 1.91 44 1.98 43 2.01
158 0.603 0.907 0.390- 44 1.84 69 2.05 67 2.20
159 0.415 0.761 0.390- 36 1.84 45 2.05 43 2.17
160 0.575 0.733 0.451- 38 1.91 36 1.99 67 2.00
161 0.436 0.928 0.331- 45 1.84 44 2.05 42 2.05
162 0.610 0.900 0.511- 67 1.85 46 1.97 65 2.25
163 0.410 0.769 0.510- 43 1.86 38 1.95 41 2.25
164 0.581 0.740 0.331- 69 1.84 36 2.05 34 2.05
165 0.436 0.928 0.212- 47 1.84 42 2.05
166 0.601 0.900 0.632- 65 1.80 48 1.93
167 0.416 0.771 0.631- 41 1.83 40 1.86
168 0.581 0.740 0.212- 71 1.84 34 2.05
169 0.782 0.269 0.570- 54 1.91 49 1.94 56 2.05
170 0.936 0.240 0.271- 50 1.84 7 2.05 5 2.05
171 0.748 0.095 0.271- 66 1.84 55 2.05 53 2.05
172 0.910 0.067 0.572- 72 1.91 70 2.00 1 2.01
173 0.776 0.268 0.451- 54 1.91 52 1.98 51 2.02
174 0.936 0.240 0.390- 52 1.84 5 2.05 3 2.19
175 0.748 0.095 0.390- 68 1.84 53 2.05 51 2.16
176 0.908 0.066 0.451- 3 1.95 70 1.98 68 1.99
177 0.769 0.261 0.331- 53 1.84 52 2.05 50 2.05
178 0.944 0.234 0.511- 3 1.87 54 1.95 1 2.23
179 0.743 0.102 0.510- 51 1.86 70 1.97 49 2.20
180 0.915 0.073 0.331- 5 1.84 68 2.05 66 2.05
181 0.769 0.261 0.212- 55 1.84 50 2.05
182 0.937 0.239 0.632- 1 1.82 56 1.88
183 0.745 0.099 0.632- 49 1.83 72 1.88
184 0.915 0.073 0.212- 7 1.84 66 2.05
185 0.775 0.596 0.569- 64 1.80 62 2.05 57 2.07
186 0.936 0.573 0.271- 58 1.84 15 2.05 13 2.05
187 0.748 0.428 0.271- 50 1.84 63 2.05 61 2.05
188 0.909 0.406 0.570- 56 1.83 9 2.02 54 2.06
189 0.775 0.601 0.450- 59 1.96 62 1.96 60 1.98
190 0.936 0.573 0.390- 60 1.84 13 2.05 11 2.18
191 0.748 0.428 0.390- 52 1.84 61 2.05 59 2.16
192 0.909 0.400 0.450- 11 1.94 52 1.98 54 1.98
193 0.769 0.595 0.331- 61 1.84 60 2.05 58 2.05
194 0.944 0.568 0.510- 11 1.85 62 1.96 9 2.22
195 0.739 0.433 0.510- 59 1.86 54 2.00 57 2.13
196 0.915 0.407 0.331- 13 1.84 52 2.05 50 2.05
197 0.769 0.595 0.212- 63 1.84 58 2.05
198 0.945 0.580 0.631- 9 1.83 64 1.89
199 0.737 0.420 0.626- 57 1.78 56 1.92
200 0.915 0.407 0.212- 15 1.84 50 2.05
201 0.774 0.936 0.572- 72 1.97 70 1.98 65 1.99
202 0.936 0.907 0.271- 66 1.84 23 2.05 21 2.05
203 0.748 0.761 0.271- 58 1.84 71 2.05 69 2.05
204 0.903 0.731 0.569- 62 1.93 64 1.97 17 1.97
205 0.776 0.935 0.451- 67 1.96 70 1.96 68 1.99
206 0.936 0.907 0.390- 68 1.84 21 2.05 19 2.18
207 0.748 0.761 0.390- 60 1.84 69 2.05 67 2.19
208 0.908 0.733 0.450- 62 1.90 60 1.97 19 2.02
209 0.769 0.928 0.331- 69 1.84 68 2.05 66 2.05
210 0.941 0.899 0.510- 19 1.87 70 1.96 17 2.20
211 0.741 0.767 0.511- 67 1.85 62 1.98 65 2.25
212 0.915 0.740 0.331- 21 1.84 60 2.05 58 2.05
213 0.769 0.928 0.212- 71 1.84 66 2.05
214 0.932 0.899 0.629- 17 1.79 72 1.92
215 0.748 0.763 0.634- 65 1.84 64 1.89
216 0.915 0.740 0.212- 23 1.84 58 2.05
217 0.490 0.648 0.705- 40 1.95
218 0.210 0.375 0.700- 249 0.91 8 1.84
219 0.216 0.721 0.698- 250 0.96 16 1.87
220 0.127 0.937 0.696- 251 0.98 24 1.83
221 0.473 0.267 0.696- 252 0.99 32 1.83
222 0.560 0.066 0.696- 253 0.97 48 1.87
223 0.876 0.403 0.696- 254 0.96 56 1.90
224 0.781 0.587 0.692- 255 1.01 64 2.05
225 0.857 0.006 0.701- 256 0.96 72 1.77
226 0.463 0.688 0.820- 230 1.85 228 1.85 229 1.88 227 1.89
227 0.579 0.680 0.780- 232 1.34 231 1.40 226 1.89
228 0.399 0.572 0.810- 234 1.08 235 1.08 233 1.09 226 1.85
229 0.505 0.702 0.891- 237 1.09 236 1.09 238 1.10 226 1.88
230 0.400 0.797 0.795- 240 1.09 239 1.10 241 1.10 226 1.85
231 0.623 0.767 0.763- 243 0.81 242 0.81 244 0.93 227 1.40
232 0.632 0.601 0.787- 247 0.79 245 1.02 227 1.34
233 0.382 0.557 0.768- 228 1.09
234 0.439 0.511 0.826- 228 1.08
235 0.332 0.575 0.832- 228 1.08
236 0.544 0.638 0.906- 229 1.09
237 0.551 0.765 0.897- 229 1.09
238 0.442 0.710 0.918- 229 1.10
239 0.327 0.798 0.811- 230 1.10
240 0.436 0.864 0.807- 230 1.09
241 0.394 0.796 0.750- 230 1.10
242 0.680 0.769 0.770- 231 0.81
243 0.620 0.768 0.730- 231 0.81
244 0.606 0.830 0.772- 231 0.93
245 0.602 0.536 0.797- 232 1.02
246 0.688 0.570 0.709-
247 0.687 0.606 0.795- 232 0.79
248 0.580 0.577 0.688-
249 0.205 0.440 0.707- 218 0.91
250 0.279 0.700 0.709- 219 0.96
251 0.152 0.873 0.705- 220 0.98
252 0.499 0.202 0.704- 221 0.99
253 0.629 0.068 0.701- 222 0.97
254 0.942 0.398 0.709- 223 0.96
255 0.815 0.523 0.696- 224 1.01
256 0.912 0.971 0.715- 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)
0.010114330 0.169872320 0.584425780
0.175220350 0.333949730 0.271249540
0.008196680 0.164887230 0.456761760
0.175220350 0.333949730 0.390031630
0.008553680 0.167283060 0.330640590
0.172141120 0.330470410 0.510474660
0.008553680 0.167283060 0.211858500
0.184690930 0.339603380 0.630202400
0.012915460 0.505921040 0.582834200
0.175220350 0.667283060 0.271249540
0.007936950 0.498468840 0.456408530
0.175220350 0.667283060 0.390031630
0.008553680 0.500616400 0.330640590
0.173602150 0.664711890 0.509869610
0.008553680 0.500616400 0.211858500
0.183211250 0.679792940 0.628770990
0.003014120 0.829941530 0.582210690
0.175220350 0.000616400 0.271249540
0.011147500 0.835593460 0.456289510
0.175220350 0.000616400 0.390031630
0.008553680 0.833949730 0.330640590
0.177319320 0.002151230 0.510635680
0.008553680 0.833949730 0.211858500
0.160817140 0.990331530 0.630564570
0.336799910 0.160189070 0.583205440
0.508553680 0.333949730 0.271249540
0.342354280 0.167674250 0.456626850
0.508553680 0.333949730 0.390031630
0.341887010 0.167283060 0.330640590
0.508173250 0.333376300 0.510012970
0.341887010 0.167283060 0.211858500
0.494244420 0.323600390 0.630197280
0.341675320 0.502038060 0.585226430
0.508553680 0.667283060 0.271249540
0.340707060 0.499034500 0.457477230
0.508553680 0.667283060 0.390031630
0.341887010 0.500616400 0.330640590
0.509486090 0.668796400 0.508650870
0.341887010 0.500616400 0.211858500
0.504110080 0.668912240 0.627296290
0.345345990 0.841813650 0.582967850
0.508553680 0.000616400 0.271249540
0.340883410 0.831867340 0.456534670
0.508553680 0.000616400 0.390031630
0.341887010 0.833949730 0.330640590
0.506075410 0.997572750 0.510019390
0.341887010 0.833949730 0.211858500
0.521650190 0.014286170 0.629145330
0.680992770 0.173400590 0.581711460
0.841887010 0.333949730 0.271249540
0.673607000 0.164792890 0.456197560
0.841887010 0.333949730 0.390031630
0.675220350 0.167283060 0.330640590
0.840670420 0.330452060 0.509064120
0.675220350 0.167283060 0.211858500
0.853960580 0.345981690 0.627784970
0.669748890 0.490922530 0.579148950
0.841887010 0.667283060 0.271249540
0.674892220 0.501263510 0.455555070
0.841887010 0.667283060 0.390031630
0.675220350 0.500616400 0.330640590
0.843943470 0.668579010 0.507813060
0.675220350 0.500616400 0.211858500
0.832546810 0.656721800 0.624484460
0.675988480 0.833431320 0.585625890
0.841887010 0.000616400 0.271249540
0.676633440 0.835034540 0.457518240
0.841887010 0.000616400 0.390031630
0.675220350 0.833949730 0.330640590
0.841845120 0.999699800 0.511301510
0.675220350 0.833949730 0.211858500
0.842563370 0.005566390 0.630222740
0.108454020 0.270126720 0.571351070
0.269253680 0.239916400 0.271249540
0.081187010 0.094649730 0.271249540
0.237529810 0.063668320 0.569725420
0.109193660 0.267620160 0.451107480
0.269253680 0.239916400 0.390031630
0.081187010 0.094649730 0.390031630
0.240408350 0.065937920 0.451002710
0.102587010 0.261316400 0.330640590
0.274041320 0.231896990 0.510355810
0.074154630 0.100547600 0.510828130
0.247853680 0.073249730 0.330640590
0.102587010 0.261316400 0.211858500
0.263793350 0.229144280 0.630288670
0.083269890 0.101862800 0.631655040
0.247853680 0.073249730 0.211858500
0.113675360 0.602219040 0.570627260
0.269253680 0.573249730 0.271249540
0.081187010 0.427983060 0.271249540
0.244487120 0.399389280 0.572178150
0.110464030 0.601313870 0.451042850
0.269253680 0.573249730 0.390031630
0.081187010 0.427983060 0.390031630
0.241010220 0.399925490 0.451070090
0.102587010 0.594649730 0.330640590
0.277427480 0.567587970 0.511471820
0.076348110 0.435619980 0.510408060
0.247853680 0.406583060 0.330640590
0.102587010 0.594649730 0.211858500
0.268506060 0.568388730 0.632218900
0.073824670 0.427099880 0.629250750
0.247853680 0.406583060 0.211858500
0.105632490 0.930547980 0.571274070
0.269253680 0.906583060 0.271249540
0.081187010 0.761316400 0.271249540
0.243736710 0.738326340 0.571687440
0.108508940 0.933958080 0.450300790
0.269253680 0.906583060 0.390031630
0.081187010 0.761316400 0.390031630
0.241967150 0.733502870 0.450686880
0.102587010 0.927983060 0.330640590
0.276563790 0.900279600 0.510303130
0.074100320 0.766515510 0.509818970
0.247853680 0.739916400 0.330640590
0.102587010 0.927983060 0.211858500
0.278558570 0.915173400 0.628963230
0.069877590 0.755350420 0.629306110
0.247853680 0.739916400 0.211858500
0.437832510 0.263194220 0.571533710
0.602587010 0.239916400 0.271249540
0.414520350 0.094649730 0.271249540
0.577461580 0.071182980 0.570565760
0.441275090 0.266954760 0.450349640
0.602587010 0.239916400 0.390031630
0.414520350 0.094649730 0.390031630
0.575326980 0.066589410 0.450417420
0.435920350 0.261316400 0.330640590
0.609534320 0.233983790 0.509732310
0.407302300 0.099816340 0.510112260
0.581187010 0.073249730 0.330640590
0.435920350 0.261316400 0.211858500
0.613998220 0.250173640 0.625989450
0.405161300 0.086459240 0.629619640
0.581187010 0.073249730 0.211858500
0.442750130 0.602259740 0.572762660
0.602587010 0.573249730 0.271249540
0.414520350 0.427983060 0.271249540
0.568065580 0.398676890 0.569916520
0.442931000 0.601727760 0.451345800
0.602587010 0.573249730 0.390031630
0.414520350 0.427983060 0.390031630
0.573138530 0.399054070 0.451115620
0.435920350 0.594649730 0.330640590
0.607828430 0.565079480 0.509912200
0.407300400 0.433587740 0.510607800
0.581187010 0.406583060 0.330640590
0.435920350 0.594649730 0.211858500
0.611709240 0.570007850 0.632830700
0.416431110 0.434621710 0.633035150
0.581187010 0.406583060 0.211858500
0.447043550 0.936601290 0.570287130
0.602587010 0.906583060 0.271249540
0.414520350 0.761316400 0.271249540
0.576511550 0.731356370 0.572251600
0.443156390 0.934471230 0.450862160
0.602587010 0.906583060 0.390031630
0.414520350 0.761316400 0.390031630
0.574863950 0.733325430 0.451207030
0.435920350 0.927983060 0.330640590
0.610142430 0.900268250 0.511294600
0.409713060 0.768571370 0.510347420
0.581187010 0.739916400 0.330640590
0.435920350 0.927983060 0.211858500
0.601443120 0.900340000 0.632125150
0.416125160 0.770614960 0.631304880
0.581187010 0.739916400 0.211858500
0.782158590 0.268592720 0.569793930
0.935920350 0.239916400 0.271249540
0.747853680 0.094649730 0.271249540
0.909608700 0.067267730 0.572084210
0.776479890 0.267902650 0.450582630
0.935920350 0.239916400 0.390031630
0.747853680 0.094649730 0.390031630
0.908108620 0.066257790 0.451241280
0.769253680 0.261316400 0.330640590
0.943871180 0.234174880 0.510519530
0.742981640 0.102072690 0.510036810
0.914520350 0.073249730 0.330640590
0.769253680 0.261316400 0.211858500
0.936904380 0.238502200 0.631790520
0.744507840 0.099394790 0.631594930
0.914520350 0.073249730 0.211858500
0.774984660 0.595975560 0.568890700
0.935920350 0.573249730 0.271249540
0.747853680 0.427983060 0.271249540
0.908503290 0.406206480 0.569566540
0.774956900 0.600599190 0.450113660
0.935920350 0.573249730 0.390031630
0.747853680 0.427983060 0.390031630
0.908673810 0.400218320 0.450358170
0.769253680 0.594649730 0.330640590
0.943780620 0.567813500 0.509550180
0.739374710 0.433085610 0.509552790
0.914520350 0.406583060 0.330640590
0.769253680 0.594649730 0.211858500
0.945460220 0.580031080 0.630749370
0.736515690 0.419952390 0.626072290
0.914520350 0.406583060 0.211858500
0.774025770 0.935876370 0.572260270
0.935920350 0.906583060 0.271249540
0.747853680 0.761316400 0.271249540
0.903105340 0.730722630 0.569299030
0.775979310 0.934911880 0.451332900
0.935920350 0.906583060 0.390031630
0.747853680 0.761316400 0.390031630
0.907548970 0.733238570 0.450209780
0.769253680 0.927983060 0.330640590
0.940872860 0.898836090 0.510131830
0.740770860 0.767177940 0.510815970
0.914520350 0.739916400 0.330640590
0.769253680 0.927983060 0.211858500
0.932112500 0.899342270 0.628503310
0.747780520 0.762929090 0.633919460
0.914520350 0.739916400 0.211858500
0.489599890 0.648010030 0.704613630
0.210144650 0.375352540 0.700238690
0.215595550 0.720654170 0.698398060
0.126529910 0.937285960 0.695660820
0.472513880 0.267087100 0.695666900
0.559843380 0.065854240 0.695685100
0.876256140 0.403164260 0.696243420
0.780805070 0.586753100 0.691704710
0.857386760 0.006019860 0.701042190
0.463328940 0.688338820 0.819654380
0.579335140 0.680354920 0.779745530
0.399175710 0.571875540 0.810221460
0.505013190 0.701748570 0.891427370
0.399978570 0.797072720 0.794532500
0.623071100 0.766945690 0.762972990
0.632106560 0.600553610 0.786793380
0.381996320 0.556907280 0.768136580
0.439307530 0.510952140 0.825911540
0.331603470 0.574763560 0.832273320
0.544335620 0.638005650 0.905713970
0.550689040 0.765366190 0.897407590
0.441522100 0.710221090 0.917526450
0.326671250 0.798342310 0.811449290
0.435898970 0.864030900 0.806764510
0.393502810 0.796297860 0.750347910
0.680466520 0.768712760 0.769854400
0.620228600 0.768183700 0.730409270
0.606404950 0.829765140 0.772165060
0.601864920 0.536040800 0.796729160
0.687955760 0.569894960 0.708814640
0.687458950 0.605713650 0.794523070
0.579959760 0.576802630 0.687832670
0.205168500 0.439552350 0.706759490
0.278633760 0.700272600 0.709235400
0.151566030 0.873230320 0.705458520
0.499117150 0.202447820 0.703776960
0.629070430 0.067623810 0.700914230
0.942045690 0.397973900 0.708849150
0.815004440 0.523143740 0.696475220
0.912329630 0.971181280 0.714839060
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)
0.01011433 0.16987232 0.58442578
0.17522035 0.33394973 0.27124954
0.00819668 0.16488723 0.45676176
0.17522035 0.33394973 0.39003163
0.00855368 0.16728306 0.33064059
0.17214112 0.33047041 0.51047466
0.00855368 0.16728306 0.21185850
0.18469093 0.33960338 0.63020240
0.01291546 0.50592104 0.58283420
0.17522035 0.66728306 0.27124954
0.00793695 0.49846884 0.45640853
0.17522035 0.66728306 0.39003163
0.00855368 0.50061640 0.33064059
0.17360215 0.66471189 0.50986961
0.00855368 0.50061640 0.21185850
0.18321125 0.67979294 0.62877099
0.00301412 0.82994153 0.58221069
0.17522035 0.00061640 0.27124954
0.01114750 0.83559346 0.45628951
0.17522035 0.00061640 0.39003163
0.00855368 0.83394973 0.33064059
0.17731932 0.00215123 0.51063568
0.00855368 0.83394973 0.21185850
0.16081714 0.99033153 0.63056457
0.33679991 0.16018907 0.58320544
0.50855368 0.33394973 0.27124954
0.34235428 0.16767425 0.45662685
0.50855368 0.33394973 0.39003163
0.34188701 0.16728306 0.33064059
0.50817325 0.33337630 0.51001297
0.34188701 0.16728306 0.21185850
0.49424442 0.32360039 0.63019728
0.34167532 0.50203806 0.58522643
0.50855368 0.66728306 0.27124954
0.34070706 0.49903450 0.45747723
0.50855368 0.66728306 0.39003163
0.34188701 0.50061640 0.33064059
0.50948609 0.66879640 0.50865087
0.34188701 0.50061640 0.21185850
0.50411008 0.66891224 0.62729629
0.34534599 0.84181365 0.58296785
0.50855368 0.00061640 0.27124954
0.34088341 0.83186734 0.45653467
0.50855368 0.00061640 0.39003163
0.34188701 0.83394973 0.33064059
0.50607541 0.99757275 0.51001939
0.34188701 0.83394973 0.21185850
0.52165019 0.01428617 0.62914533
0.68099277 0.17340059 0.58171146
0.84188701 0.33394973 0.27124954
0.67360700 0.16479289 0.45619756
0.84188701 0.33394973 0.39003163
0.67522035 0.16728306 0.33064059
0.84067042 0.33045206 0.50906412
0.67522035 0.16728306 0.21185850
0.85396058 0.34598169 0.62778497
0.66974889 0.49092253 0.57914895
0.84188701 0.66728306 0.27124954
0.67489222 0.50126351 0.45555507
0.84188701 0.66728306 0.39003163
0.67522035 0.50061640 0.33064059
0.84394347 0.66857901 0.50781306
0.67522035 0.50061640 0.21185850
0.83254681 0.65672180 0.62448446
0.67598848 0.83343132 0.58562589
0.84188701 0.00061640 0.27124954
0.67663344 0.83503454 0.45751824
0.84188701 0.00061640 0.39003163
0.67522035 0.83394973 0.33064059
0.84184512 0.99969980 0.51130151
0.67522035 0.83394973 0.21185850
0.84256337 0.00556639 0.63022274
0.10845402 0.27012672 0.57135107
0.26925368 0.23991640 0.27124954
0.08118701 0.09464973 0.27124954
0.23752981 0.06366832 0.56972542
0.10919366 0.26762016 0.45110748
0.26925368 0.23991640 0.39003163
0.08118701 0.09464973 0.39003163
0.24040835 0.06593792 0.45100271
0.10258701 0.26131640 0.33064059
0.27404132 0.23189699 0.51035581
0.07415463 0.10054760 0.51082813
0.24785368 0.07324973 0.33064059
0.10258701 0.26131640 0.21185850
0.26379335 0.22914428 0.63028867
0.08326989 0.10186280 0.63165504
0.24785368 0.07324973 0.21185850
0.11367536 0.60221904 0.57062726
0.26925368 0.57324973 0.27124954
0.08118701 0.42798306 0.27124954
0.24448712 0.39938928 0.57217815
0.11046403 0.60131387 0.45104285
0.26925368 0.57324973 0.39003163
0.08118701 0.42798306 0.39003163
0.24101022 0.39992549 0.45107009
0.10258701 0.59464973 0.33064059
0.27742748 0.56758797 0.51147182
0.07634811 0.43561998 0.51040806
0.24785368 0.40658306 0.33064059
0.10258701 0.59464973 0.21185850
0.26850606 0.56838873 0.63221890
0.07382467 0.42709988 0.62925075
0.24785368 0.40658306 0.21185850
0.10563249 0.93054798 0.57127407
0.26925368 0.90658306 0.27124954
0.08118701 0.76131640 0.27124954
0.24373671 0.73832634 0.57168744
0.10850894 0.93395808 0.45030079
0.26925368 0.90658306 0.39003163
0.08118701 0.76131640 0.39003163
0.24196715 0.73350287 0.45068688
0.10258701 0.92798306 0.33064059
0.27656379 0.90027960 0.51030313
0.07410032 0.76651551 0.50981897
0.24785368 0.73991640 0.33064059
0.10258701 0.92798306 0.21185850
0.27855857 0.91517340 0.62896323
0.06987759 0.75535042 0.62930611
0.24785368 0.73991640 0.21185850
0.43783251 0.26319422 0.57153371
0.60258701 0.23991640 0.27124954
0.41452035 0.09464973 0.27124954
0.57746158 0.07118298 0.57056576
0.44127509 0.26695476 0.45034964
0.60258701 0.23991640 0.39003163
0.41452035 0.09464973 0.39003163
0.57532698 0.06658941 0.45041742
0.43592035 0.26131640 0.33064059
0.60953432 0.23398379 0.50973231
0.40730230 0.09981634 0.51011226
0.58118701 0.07324973 0.33064059
0.43592035 0.26131640 0.21185850
0.61399822 0.25017364 0.62598945
0.40516130 0.08645924 0.62961964
0.58118701 0.07324973 0.21185850
0.44275013 0.60225974 0.57276266
0.60258701 0.57324973 0.27124954
0.41452035 0.42798306 0.27124954
0.56806558 0.39867689 0.56991652
0.44293100 0.60172776 0.45134580
0.60258701 0.57324973 0.39003163
0.41452035 0.42798306 0.39003163
0.57313853 0.39905407 0.45111562
0.43592035 0.59464973 0.33064059
0.60782843 0.56507948 0.50991220
0.40730040 0.43358774 0.51060780
0.58118701 0.40658306 0.33064059
0.43592035 0.59464973 0.21185850
0.61170924 0.57000785 0.63283070
0.41643111 0.43462171 0.63303515
0.58118701 0.40658306 0.21185850
0.44704355 0.93660129 0.57028713
0.60258701 0.90658306 0.27124954
0.41452035 0.76131640 0.27124954
0.57651155 0.73135637 0.57225160
0.44315639 0.93447123 0.45086216
0.60258701 0.90658306 0.39003163
0.41452035 0.76131640 0.39003163
0.57486395 0.73332543 0.45120703
0.43592035 0.92798306 0.33064059
0.61014243 0.90026825 0.51129460
0.40971306 0.76857137 0.51034742
0.58118701 0.73991640 0.33064059
0.43592035 0.92798306 0.21185850
0.60144312 0.90034000 0.63212515
0.41612516 0.77061496 0.63130488
0.58118701 0.73991640 0.21185850
0.78215859 0.26859272 0.56979393
0.93592035 0.23991640 0.27124954
0.74785368 0.09464973 0.27124954
0.90960870 0.06726773 0.57208421
0.77647989 0.26790265 0.45058263
0.93592035 0.23991640 0.39003163
0.74785368 0.09464973 0.39003163
0.90810862 0.06625779 0.45124128
0.76925368 0.26131640 0.33064059
0.94387118 0.23417488 0.51051953
0.74298164 0.10207269 0.51003681
0.91452035 0.07324973 0.33064059
0.76925368 0.26131640 0.21185850
0.93690438 0.23850220 0.63179052
0.74450784 0.09939479 0.63159493
0.91452035 0.07324973 0.21185850
0.77498466 0.59597556 0.56889070
0.93592035 0.57324973 0.27124954
0.74785368 0.42798306 0.27124954
0.90850329 0.40620648 0.56956654
0.77495690 0.60059919 0.45011366
0.93592035 0.57324973 0.39003163
0.74785368 0.42798306 0.39003163
0.90867381 0.40021832 0.45035817
0.76925368 0.59464973 0.33064059
0.94378062 0.56781350 0.50955018
0.73937471 0.43308561 0.50955279
0.91452035 0.40658306 0.33064059
0.76925368 0.59464973 0.21185850
0.94546022 0.58003108 0.63074937
0.73651569 0.41995239 0.62607229
0.91452035 0.40658306 0.21185850
0.77402577 0.93587637 0.57226027
0.93592035 0.90658306 0.27124954
0.74785368 0.76131640 0.27124954
0.90310534 0.73072263 0.56929903
0.77597931 0.93491188 0.45133290
0.93592035 0.90658306 0.39003163
0.74785368 0.76131640 0.39003163
0.90754897 0.73323857 0.45020978
0.76925368 0.92798306 0.33064059
0.94087286 0.89883609 0.51013183
0.74077086 0.76717794 0.51081597
0.91452035 0.73991640 0.33064059
0.76925368 0.92798306 0.21185850
0.93211250 0.89934227 0.62850331
0.74778052 0.76292909 0.63391946
0.91452035 0.73991640 0.21185850
0.48959989 0.64801003 0.70461363
0.21014465 0.37535254 0.70023869
0.21559555 0.72065417 0.69839806
0.12652991 0.93728596 0.69566082
0.47251388 0.26708710 0.69566690
0.55984338 0.06585424 0.69568510
0.87625614 0.40316426 0.69624342
0.78080507 0.58675310 0.69170471
0.85738676 0.00601986 0.70104219
0.46332894 0.68833882 0.81965438
0.57933514 0.68035492 0.77974553
0.39917571 0.57187554 0.81022146
0.50501319 0.70174857 0.89142737
0.39997857 0.79707272 0.79453250
0.62307110 0.76694569 0.76297299
0.63210656 0.60055361 0.78679338
0.38199632 0.55690728 0.76813658
0.43930753 0.51095214 0.82591154
0.33160347 0.57476356 0.83227332
0.54433562 0.63800565 0.90571397
0.55068904 0.76536619 0.89740759
0.44152210 0.71022109 0.91752645
0.32667125 0.79834231 0.81144929
0.43589897 0.86403090 0.80676451
0.39350281 0.79629786 0.75034791
0.68046652 0.76871276 0.76985440
0.62022860 0.76818370 0.73040927
0.60640495 0.82976514 0.77216506
0.60186492 0.53604080 0.79672916
0.68795576 0.56989496 0.70881464
0.68745895 0.60571365 0.79452307
0.57995976 0.57680263 0.68783267
0.20516850 0.43955235 0.70675949
0.27863376 0.70027260 0.70923540
0.15156603 0.87323032 0.70545852
0.49911715 0.20244782 0.70377696
0.62907043 0.06762381 0.70091423
0.94204569 0.39797390 0.70884915
0.81500444 0.52314374 0.69647522
0.91232963 0.97118128 0.71483906
position of ions in cartesian coordinates (Angst):
0.13993519 2.35024130 14.47503434
2.42423312 4.62030806 6.71829776
0.11340385 2.28127089 11.31305700
2.42423312 4.62030806 9.66028781
0.11834307 2.31441801 8.18929291
2.38163092 4.57217048 12.64341596
0.11834307 2.31441801 5.24730285
2.55526181 4.69852823 15.60882784
0.17868978 6.99958960 14.43561415
2.42423312 9.23208801 6.71829776
0.10981040 6.89648588 11.30430821
2.42423312 9.23208801 9.66028781
0.11834307 6.92619810 8.18929291
2.40184477 9.19651500 12.62843011
0.11834307 6.92619810 5.24730285
2.53478994 9.40516645 15.57337473
0.04170138 11.48252325 14.42017108
2.42423312 0.00852810 6.71829776
0.15422945 11.56071962 11.30136033
2.42423312 0.00852810 9.66028781
0.11834307 11.53797806 8.18929291
2.45327308 0.02976300 12.64740410
0.11834307 11.53797806 5.24730285
2.22495981 13.70157343 15.61779805
4.65974127 2.21627025 14.44480901
7.03601307 4.62030806 6.71829776
4.73658786 2.31983026 11.30971556
7.03601307 4.62030806 9.66028781
4.73012302 2.31441801 8.18929291
7.03074969 4.61237446 12.63198084
4.73012302 2.31441801 5.24730285
6.83803959 4.47712142 15.60870102
4.72719422 6.94586725 14.49486481
7.03601307 9.23208801 6.71829776
4.71379802 6.90431198 11.33077773
7.03601307 9.23208801 9.66028781
4.73012302 6.92619810 8.18929291
7.04891328 9.25302558 12.59824440
4.73012302 6.92619810 5.24730285
6.97453435 9.25462827 15.53684942
4.77797919 11.64677806 14.43892439
7.03601307 0.00852810 6.71829776
4.71623788 11.50916748 11.30743245
7.03601307 0.00852810 9.66028781
4.73012302 11.53797806 8.18929291
7.00172536 13.80175817 12.63213985
4.73012302 11.53797806 5.24730285
7.21720774 0.19765402 15.58264637
9.42176651 2.39905612 14.40780617
11.64779302 4.62030806 6.71829776
9.31958187 2.27996566 11.29908292
11.64779302 4.62030806 9.66028781
9.34190312 2.31441801 8.18929291
11.63096109 4.57191660 12.60847976
9.34190312 2.31441801 5.24730285
11.81483497 4.78677431 15.54895303
9.26620361 6.79208012 14.34433803
11.64779302 9.23208801 6.71829776
9.33736333 6.93515109 11.28316975
11.64779302 9.23208801 9.66028781
9.34190312 6.92619810 8.18929291
11.67624485 9.25001792 12.57749356
9.34190312 6.92619810 5.24730285
11.51856818 9.08596939 15.46720613
9.35253046 11.53080568 14.50475862
11.64779302 0.00852810 6.71829776
9.36145370 11.55298677 11.33179347
11.64779302 0.00852810 9.66028781
9.34190312 11.53797806 8.18929291
11.64721346 13.83118663 12.66389535
9.34190312 11.53797806 5.24730285
11.65715070 0.07701290 15.60933162
1.50049824 3.73729501 14.15120045
3.72521621 3.31932497 6.71829776
1.12324989 1.30951120 6.71829776
3.28630568 0.88087285 14.11093641
1.51073141 3.70261590 11.17301202
3.72521621 3.31932497 9.66028781
1.12324989 1.30951120 9.66028781
3.32613126 0.91227354 11.17041708
1.41932616 3.61540124 8.18929291
3.79145484 3.20837370 12.64047229
1.02595452 1.39111023 12.65217069
3.42913993 1.01343492 8.18929291
1.41932616 3.61540124 5.24730285
3.64967069 3.17028902 15.61096457
1.15206724 1.40930647 15.64480676
3.42913993 1.01343492 5.24730285
1.57273726 8.33190517 14.13327315
3.72521621 7.93110492 6.71829776
1.12324989 5.92129115 6.71829776
3.38256243 5.52568648 14.17168553
1.52830741 8.31938184 11.17141127
3.72521621 7.93110492 9.66028781
1.12324989 5.92129115 9.66028781
3.33445834 5.53310513 11.17208595
1.41932616 8.22718120 8.18929291
3.83830351 7.85277254 12.66811358
1.05630206 6.02695053 12.64176641
3.42913993 5.62521487 8.18929291
1.41932616 8.22718120 5.24730285
3.71487263 7.86385133 15.65877243
1.02138941 5.90907205 15.58525741
3.42913993 5.62521487 5.24730285
1.46146141 12.87444769 14.14929331
3.72521621 12.54288487 6.71829776
1.12324989 10.53307124 6.71829776
3.37218025 10.21499594 14.15953165
1.50125808 12.92162758 11.15303195
3.72521621 12.54288487 9.66028781
1.12324989 10.53307124 9.66028781
3.34769779 10.14826160 11.16259462
1.41932616 12.83896115 8.18929291
3.82635407 12.45567436 12.63916751
1.02520312 10.60500270 12.62717586
3.42913993 10.23699497 8.18929291
1.41932616 12.83896115 5.24730285
3.85395253 12.66173515 15.57813612
0.96678022 10.45052988 15.58662856
3.42913993 10.23699497 5.24730285
6.05756164 3.64138152 14.15572407
8.33699616 3.31932497 6.71829776
5.73502998 1.30951120 6.71829776
7.98937730 0.98484073 14.13174992
6.10519090 3.69340987 11.15424187
8.33699616 3.31932497 9.66028781
5.73502998 1.30951120 9.66028781
7.95984438 0.92128713 11.15592064
6.03110626 3.61540124 8.18929291
8.43311456 3.23724529 12.62502946
5.63516580 1.38099300 12.63444005
8.04091989 1.01343492 8.18929291
6.03110626 3.61540124 5.24730285
8.49487413 3.46123737 15.50448166
5.60554434 1.19619298 15.59439406
8.04091989 1.01343492 5.24730285
6.12559858 8.33246827 14.18616265
8.33699616 7.93110492 6.71829776
5.73502998 5.92129115 6.71829776
7.85938044 5.51583032 14.11566957
6.12810098 8.32510815 11.17891472
8.33699616 7.93110492 9.66028781
5.73502998 5.92129115 9.66028781
7.92956643 5.52104874 11.17321363
6.03110626 8.22718120 8.18929291
8.40951299 7.81806673 12.62948497
5.63513952 5.99883380 12.64671357
8.04091989 5.62521487 8.18929291
6.03110626 8.22718120 5.24730285
8.46320532 7.88625241 15.67392546
5.76146599 6.01313913 15.67898927
8.04091989 5.62521487 5.24730285
6.18499951 12.95819729 14.12484882
8.33699616 12.54288487 6.71829776
5.73502998 10.53307124 6.71829776
7.97623331 10.11856404 14.17350474
6.13121933 12.92872719 11.16693594
8.33699616 12.54288487 9.66028781
5.73502998 10.53307124 9.66028781
7.95343820 10.14580665 11.17547767
6.03110626 12.83896115 8.18929291
8.44152797 12.45551733 12.66372420
5.66851949 10.63344622 12.64026448
8.04091989 10.23699497 8.18929291
6.03110626 12.83896115 5.24730285
8.32117006 12.45651002 15.65645043
5.75723307 10.66171998 15.63613402
8.04091989 10.23699497 5.24730285
10.82143003 3.71607160 14.11263327
12.94877626 3.31932497 6.71829776
10.34680993 1.30951120 6.71829776
12.58474563 0.93067192 14.16935883
10.74286328 3.70652425 11.16001256
12.94877626 3.31932497 9.66028781
10.34680993 1.30951120 9.66028781
12.56399151 0.91669905 11.17632597
10.64288621 3.61540124 8.18929291
13.05877869 3.23988908 12.64452730
10.27940360 1.41221037 12.63257131
12.65269998 1.01343492 8.18929291
10.64288621 3.61540124 5.24730285
12.96239064 3.29975903 15.64816233
10.30051910 1.37516071 15.64331796
12.65269998 1.01343492 5.24730285
10.72217627 8.24552450 14.09026210
12.94877626 7.93110492 6.71829776
10.34680993 5.92129115 6.71829776
12.56945191 5.62000476 14.10700128
10.72179220 8.30949400 11.14839713
12.94877626 7.93110492 9.66028781
10.34680993 5.92129115 9.66028781
12.57181111 5.53715653 11.15445314
10.64288621 8.22718120 8.18929291
13.05752576 7.85589283 12.62051848
10.22950050 5.99188666 12.62058312
12.65269998 5.62521487 8.18929291
10.64288621 8.22718120 5.24730285
13.08076360 8.02492720 15.62237517
10.18994499 5.81018410 15.50653344
12.65269998 5.62521487 5.24730285
10.70890970 12.94816778 14.17371948
12.94877626 12.54288487 6.71829776
10.34680993 10.53307124 6.71829776
12.49476943 10.10979603 14.10037560
10.73593759 12.93482373 11.17859521
12.94877626 12.54288487 9.66028781
10.34680993 10.53307124 9.66028781
12.55624857 10.14460492 11.15077782
10.64288621 12.83896115 8.18929291
13.01729591 12.43570291 12.63492476
10.24881671 10.61416764 12.65186951
12.65269998 10.23699497 8.18929291
10.64288621 12.83896115 5.24730285
12.89609336 12.44270608 15.56674484
10.34579774 10.55538336 15.70089183
12.65269998 10.23699497 5.24730285
6.77378094 8.96543909 17.45184220
2.90742268 5.19313001 17.34348386
2.98283774 9.97049546 17.29789521
1.75058433 12.96766993 17.23009936
6.53739018 3.69524084 17.23024995
7.74562351 0.91111580 17.23070073
12.12330162 5.57791461 17.24452918
10.80270362 8.11792863 17.13211459
11.86223734 0.08328681 17.36338492
6.41031342 9.52340161 20.30116690
8.01529864 9.41294164 19.31270610
5.52273167 7.91209253 20.06753271
6.98702919 9.70893006 22.07883744
5.53383951 11.02777209 19.67894918
8.62040051 10.61095438 18.89728450
8.74540917 8.30886338 19.48726696
5.28504897 7.70500157 19.02517609
6.07796904 7.06919658 20.45614399
4.58784675 7.95204927 20.61371230
7.53106838 8.82702509 22.43268738
7.61897010 10.58910146 22.22695529
6.10860837 9.82615026 22.72525841
4.51960781 11.04533730 20.09794356
6.03081046 11.95416127 19.98191111
5.44424517 11.01705163 18.58458702
9.41448566 10.63540240 19.06772299
8.58107356 10.62808267 18.09074758
8.38981866 11.48008283 19.12495332
8.32700580 7.41630672 19.73335597
9.51810184 7.88469054 17.55589265
9.51122831 8.38025429 19.67871562
8.02394047 7.98026050 17.03621206
2.83857595 6.08135621 17.50499078
3.85499281 9.68850951 17.56631402
2.09696756 12.08143838 17.47276841
6.90545547 2.80093442 17.43111959
8.70340328 0.93559840 17.36021561
13.03352242 5.50610422 17.55674739
11.27586353 7.23787151 17.25027039
12.62239062 13.43662321 17.70510524
--------------------------------------------------------------------------------------------------------
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 1189178. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 42009. 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 2373
Maximum index for augmentation-charges 2465 (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) : 0.2530300E+05 (-0.8064006E+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 = 612152.51516530
-Hartree energ DENC = -776788.73461413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8813.48925448
PAW double counting = 144957.64711919 -143809.38955668
entropy T*S EENTRO = 0.01809681
eigenvalues EBANDS = -5657.16649553
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25303.00160394 eV
energy without entropy = 25302.98350713 energy(sigma->0) = 25302.99557167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2500
total energy-change (2. order) :-0.2294572E+05 (-0.2182552E+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 = 612152.51516530
-Hartree energ DENC = -776788.73461413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8813.48925448
PAW double counting = 144957.64711919 -143809.38955668
entropy T*S EENTRO = -0.04515769
eigenvalues EBANDS = -28602.81977710
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2357.28506787 eV
energy without entropy = 2357.33022556 energy(sigma->0) = 2357.30012043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2650
total energy-change (2. order) :-0.4579831E+04 (-0.4524645E+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 = 612152.51516530
-Hartree energ DENC = -776788.73461413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8813.48925448
PAW double counting = 144957.64711919 -143809.38955668
entropy T*S EENTRO = 0.12988194
eigenvalues EBANDS = -33182.82577626
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2222.54589166 eV
energy without entropy = -2222.67577360 energy(sigma->0) = -2222.58918564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3224
total energy-change (2. order) :-0.4517446E+03 (-0.4507252E+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 = 612152.51516530
-Hartree energ DENC = -776788.73461413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8813.48925448
PAW double counting = 144957.64711919 -143809.38955668
entropy T*S EENTRO = 0.13605706
eigenvalues EBANDS = -33634.57653930
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2674.29047958 eV
energy without entropy = -2674.42653664 energy(sigma->0) = -2674.33583193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.5986769E+02 (-0.5985055E+02)
number of electron 1834.9998701 magnetization
augmentation part 367.6212911 magnetization
Broyden mixing:
rms(total) = 0.19352E+02 rms(broyden)= 0.19347E+02
rms(prec ) = 0.20220E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 612152.51516530
-Hartree energ DENC = -776788.73461413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8813.48925448
PAW double counting = 144957.64711919 -143809.38955668
entropy T*S EENTRO = 0.13260984
eigenvalues EBANDS = -33694.44078090
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2734.15816840 eV
energy without entropy = -2734.29077824 energy(sigma->0) = -2734.20237168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3106
total energy-change (2. order) : 0.5735225E+03 (-0.5085923E+03)
number of electron 1834.9999176 magnetization
augmentation part 382.6482057 magnetization
Broyden mixing:
rms(total) = 0.99138E+01 rms(broyden)= 0.99030E+01
rms(prec ) = 0.10612E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7374
0.7374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 612152.51516530
-Hartree energ DENC = -777444.40792011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8896.56888038
PAW double counting = 167818.95126145 -166940.93877464
entropy T*S EENTRO = -0.01070688
eigenvalues EBANDS = -32277.93625116
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2160.63571117 eV
energy without entropy = -2160.62500428 energy(sigma->0) = -2160.63214221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------