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 2024.06.27 00:41:15
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.45 0.73 1.11 0.75 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Ti_sv 26Sep2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Ti_sv 26Sep2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.239 12.277 0.25E-04 0.71E-04 0.16E-07
0 8 10.239 11.419 0.53E-04 0.11E-03 0.30E-07
1 8 10.239 4.010 0.22E-04 0.72E-04 0.29E-07
1 8 10.239 6.182 0.36E-03 0.20E-04 0.85E-07
2 7 10.239 47.177 0.44E-03 0.46E-03 0.68E-07
2 7 10.239 42.437 0.43E-03 0.44E-03 0.66E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Ti_sv 26Sep2005 :
energy of atom 1 EATOM=-1588.0892
kinetic energy error for atom= 0.0139 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 3 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.000 0.163 0.593- 87 1.84 182 1.84 73 1.99 172 1.99 83 2.27 178 2.28 3 3.23 24 3.35
56 3.35 72 3.37 8 3.37
2 0.166 0.330 0.275- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.999 0.164 0.462- 178 1.86 83 1.87 176 1.98 77 1.98 174 2.21 79 2.22 5 3.17 1 3.23
54 3.45 22 3.45
4 0.166 0.330 0.394- 78 1.84 95 1.84 77 2.02 96 2.02 100 2.05 81 2.05 6 2.87 2 2.94
5 1.000 0.164 0.334- 180 1.84 81 1.84 79 2.05 174 2.05 75 2.05 170 2.05 7 2.94 3 3.17
6 0.167 0.331 0.509- 96 1.84 77 1.85 82 1.98 99 1.98 92 2.11 73 2.13 4 2.87 8 2.87
27 3.46 35 3.47 11 3.47
7 1.000 0.164 0.216- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.167 0.331 0.625- 92 1.78 73 1.79 103 1.89 86 1.91 6 2.87 9 3.34 25 3.35 1 3.37
33 3.40
9 0.001 0.495 0.591- 198 1.82 103 1.85 89 1.99 188 1.99 99 2.23 194 2.26 11 3.19 8 3.34
16 3.37 56 3.37 64 3.41
10 0.166 0.664 0.275- 90 1.84 107 1.84 120 2.05 101 2.05 116 2.05 97 2.05 12 2.94
11 0.999 0.497 0.462- 194 1.86 99 1.87 93 1.97 192 1.98 190 2.20 95 2.21 13 3.16 9 3.19
14 3.46 54 3.47 6 3.47 62 3.48
12 0.166 0.664 0.394- 94 1.84 111 1.84 112 2.01 93 2.01 116 2.05 97 2.05 14 2.87 10 2.94
13 1.000 0.497 0.334- 97 1.84 196 1.84 190 2.05 95 2.05 186 2.05 91 2.05 15 2.94 11 3.16
14 0.166 0.664 0.509- 112 1.85 93 1.85 115 1.98 98 1.99 108 2.08 89 2.11 16 2.87 12 2.87
11 3.46 35 3.46 19 3.46 43 3.47
15 1.000 0.497 0.216- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.166 0.664 0.625- 108 1.79 89 1.79 102 1.89 119 1.91 14 2.87 17 3.36 33 3.36 9 3.37
41 3.38
17 0.998 0.829 0.593- 214 1.85 119 1.85 204 1.96 105 2.00 210 2.27 115 2.28 19 3.22 72 3.36
16 3.36 24 3.37 64 3.39
18 0.166 0.997 0.275- 106 1.84 75 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.999 0.830 0.462- 210 1.86 115 1.86 208 1.97 109 1.98 206 2.21 111 2.23 21 3.17 17 3.22
62 3.46 70 3.46 22 3.46 14 3.46
20 0.166 0.997 0.394- 110 1.84 79 1.84 80 2.01 109 2.02 84 2.05 113 2.05 22 2.86 18 2.94
21 1.000 0.830 0.334- 113 1.84 212 1.84 111 2.05 206 2.05 107 2.05 202 2.05 23 2.94 19 3.17
22 0.165 0.998 0.509- 109 1.85 80 1.85 83 1.96 114 1.99 76 2.11 105 2.12 20 2.86 24 2.88
3 3.45 19 3.46 27 3.47
23 1.000 0.830 0.216- 117 1.84 216 1.84 107 2.05 202 2.05 21 2.94
24 0.166 0.996 0.625- 105 1.79 76 1.80 118 1.86 87 1.91 22 2.88 41 3.32 1 3.35 25 3.36
17 3.37
25 0.332 0.163 0.592- 86 1.84 135 1.84 121 1.98 76 1.98 82 2.26 131 2.27 27 3.22 8 3.35
48 3.36 24 3.36 32 3.36
26 0.500 0.330 0.275- 122 1.84 139 1.84 152 2.05 133 2.05 148 2.05 129 2.05 28 2.94
27 0.333 0.164 0.462- 131 1.86 82 1.87 125 1.97 80 1.98 78 2.21 127 2.22 29 3.17 25 3.22
6 3.46 46 3.46 30 3.47 22 3.47
28 0.500 0.330 0.394- 126 1.84 143 1.84 144 2.01 125 2.01 148 2.05 129 2.05 30 2.87 26 2.94
29 0.333 0.164 0.334- 84 1.84 129 1.84 78 2.05 127 2.05 74 2.05 123 2.05 31 2.94 27 3.17
30 0.499 0.331 0.509- 144 1.85 125 1.85 147 1.97 130 1.99 140 2.08 121 2.13 28 2.87 32 2.87
35 3.46 27 3.47 51 3.47 59 3.48
31 0.333 0.164 0.216- 88 1.84 133 1.84 74 2.05 123 2.05 29 2.94
32 0.499 0.330 0.625- 140 1.78 121 1.79 151 1.89 134 1.91 30 2.87 49 3.36 33 3.36 25 3.36
57 3.39
33 0.336 0.500 0.593- 151 1.86 102 1.86 137 1.90 92 2.05 147 2.28 98 2.29 35 3.23 32 3.36
16 3.36 40 3.38 8 3.40
34 0.500 0.664 0.275- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.334 0.499 0.463- 98 1.86 147 1.87 141 1.96 96 1.99 94 2.22 143 2.23 37 3.18 33 3.23
30 3.46 14 3.46 38 3.46 6 3.47
36 0.500 0.664 0.394- 142 1.84 159 1.84 141 2.04 160 2.04 145 2.05 164 2.05 34 2.94 38 2.96
37 0.333 0.497 0.334- 100 1.84 145 1.84 94 2.05 143 2.05 90 2.05 139 2.05 39 2.94 35 3.18
38 0.499 0.663 0.513- 141 1.88 160 1.88 163 1.98 146 1.99 156 2.12 137 2.12 36 2.96 40 3.01
35 3.46 67 3.48
39 0.333 0.497 0.216- 104 1.84 149 1.84 90 2.05 139 2.05 37 2.94
40 0.500 0.665 0.635- 217 1.84 156 1.87 137 1.90 167 1.95 150 1.97 38 3.01 65 3.36 33 3.38
41 0.329 0.833 0.589- 167 1.77 118 1.89 108 2.00 153 2.00 114 2.20 163 2.24 43 3.16 24 3.32
16 3.38 48 3.38
42 0.500 0.997 0.275- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.333 0.830 0.461- 114 1.87 163 1.87 112 1.97 157 1.98 110 2.20 159 2.20 45 3.15 41 3.16
46 3.47 14 3.47
44 0.500 0.997 0.394- 127 1.84 158 1.84 128 2.01 157 2.01 132 2.05 161 2.05 46 2.87 42 2.94
45 0.333 0.830 0.334- 116 1.84 161 1.84 110 2.05 159 2.05 106 2.05 155 2.05 47 2.94 43 3.15
46 0.499 0.997 0.509- 157 1.85 128 1.85 131 1.98 162 1.99 153 2.09 124 2.11 44 2.87 48 2.87
51 3.46 27 3.46 67 3.47 43 3.47
47 0.333 0.830 0.216- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.499 0.997 0.625- 153 1.79 124 1.79 166 1.88 135 1.91 46 2.87 65 3.34 25 3.36 49 3.37
41 3.38
49 0.666 0.163 0.592- 134 1.85 183 1.85 124 1.98 169 1.98 179 2.26 130 2.27 51 3.21 72 3.36
32 3.36 56 3.36 48 3.37
50 0.833 0.330 0.275- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.666 0.164 0.462- 130 1.86 179 1.87 128 1.97 173 1.98 126 2.21 175 2.22 53 3.17 49 3.21
70 3.46 46 3.46 54 3.46 30 3.47
52 0.833 0.330 0.394- 191 1.84 174 1.84 192 2.01 173 2.01 177 2.05 196 2.05 54 2.86 50 2.94
53 0.666 0.164 0.334- 177 1.84 132 1.84 175 2.05 126 2.05 171 2.05 122 2.05 55 2.94 51 3.17
54 0.833 0.330 0.509- 192 1.85 173 1.85 195 1.97 178 1.98 188 2.10 169 2.12 52 2.86 56 2.87
3 3.45 51 3.46 11 3.47
55 0.666 0.164 0.216- 181 1.84 136 1.84 171 2.05 122 2.05 53 2.94
56 0.833 0.329 0.625- 169 1.79 188 1.79 199 1.86 182 1.91 54 2.87 57 3.33 1 3.35 49 3.36
9 3.37
57 0.670 0.493 0.589- 150 1.76 199 1.90 185 1.99 140 2.01 195 2.21 146 2.24 59 3.16 56 3.33
64 3.37 32 3.39
58 0.833 0.664 0.275- 203 1.84 186 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.666 0.498 0.462- 146 1.86 195 1.87 189 1.97 144 1.98 142 2.19 191 2.21 61 3.15 57 3.16
30 3.48 62 3.48
60 0.833 0.664 0.394- 207 1.84 190 1.84 208 2.02 189 2.02 193 2.05 212 2.05 62 2.90 58 2.94
61 0.666 0.497 0.334- 193 1.84 148 1.84 191 2.05 142 2.05 187 2.05 138 2.05 63 2.94 59 3.15
62 0.833 0.664 0.511- 208 1.86 189 1.86 211 1.97 194 1.99 185 2.10 204 2.13 60 2.90 64 2.91
19 3.46 67 3.47 11 3.48 59 3.48
63 0.666 0.497 0.216- 197 1.84 152 1.84 187 2.05 138 2.05 61 2.94
64 0.832 0.661 0.628- 185 1.80 204 1.82 198 1.92 215 1.92 62 2.91 57 3.37 17 3.39 9 3.41
65 3.43
65 0.662 0.829 0.592- 215 1.82 166 1.87 156 1.92 201 2.04 162 2.25 211 2.27 67 3.20 48 3.34
40 3.36 72 3.40 64 3.43
66 0.833 0.997 0.275- 171 1.84 202 1.84 213 2.05 184 2.05 209 2.05 180 2.05 68 2.94
67 0.665 0.829 0.462- 162 1.87 211 1.87 160 1.96 205 2.00 158 2.22 207 2.22 69 3.17 65 3.20
62 3.47 46 3.47 70 3.47 38 3.48
68 0.833 0.997 0.394- 175 1.84 206 1.84 176 2.02 205 2.02 209 2.05 180 2.05 70 2.87 66 2.94
69 0.666 0.830 0.334- 209 1.84 164 1.84 207 2.05 158 2.05 203 2.05 154 2.05 71 2.94 67 3.17
70 0.832 0.996 0.509- 205 1.84 176 1.86 179 1.98 210 1.99 201 2.09 172 2.13 68 2.87 72 2.87
19 3.46 51 3.46 67 3.47
71 0.666 0.830 0.216- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.832 0.997 0.625- 201 1.78 172 1.79 183 1.90 214 1.91 70 2.87 49 3.36 17 3.36 1 3.37
65 3.40
73 0.099 0.263 0.577- 8 1.79 1 1.99 6 2.13
74 0.260 0.236 0.275- 2 1.84 31 2.05 29 2.05
75 0.072 0.091 0.275- 18 1.84 7 2.05 5 2.05
76 0.233 0.064 0.576- 24 1.80 25 1.98 22 2.11
77 0.101 0.264 0.456- 6 1.85 3 1.98 4 2.02
78 0.260 0.236 0.394- 4 1.84 29 2.05 27 2.21
79 0.072 0.091 0.394- 20 1.84 5 2.05 3 2.22
80 0.232 0.063 0.456- 22 1.85 27 1.98 20 2.01
81 0.094 0.258 0.334- 5 1.84 4 2.05 2 2.05
82 0.267 0.229 0.517- 27 1.87 6 1.98 25 2.26
83 0.065 0.098 0.517- 3 1.87 22 1.96 1 2.27
84 0.239 0.070 0.334- 29 1.84 20 2.05 18 2.05
85 0.094 0.258 0.216- 7 1.84 2 2.05
86 0.261 0.234 0.641- 25 1.84 8 1.91
87 0.070 0.092 0.642- 1 1.84 24 1.91
88 0.239 0.070 0.216- 31 1.84 18 2.05
89 0.100 0.596 0.576- 16 1.79 9 1.99 14 2.11
90 0.260 0.570 0.275- 10 1.84 39 2.05 37 2.05
91 0.072 0.424 0.275- 2 1.84 15 2.05 13 2.05
92 0.234 0.397 0.576- 8 1.78 33 2.05 6 2.11
93 0.100 0.597 0.456- 14 1.85 11 1.97 12 2.01
94 0.260 0.570 0.394- 12 1.84 37 2.05 35 2.22
95 0.072 0.424 0.394- 4 1.84 13 2.05 11 2.21
96 0.233 0.397 0.456- 6 1.84 35 1.99 4 2.02
97 0.094 0.591 0.334- 13 1.84 12 2.05 10 2.05
98 0.267 0.563 0.517- 35 1.86 14 1.99 33 2.29
99 0.066 0.431 0.517- 11 1.87 6 1.98 9 2.23
100 0.239 0.403 0.334- 37 1.84 4 2.05 2 2.05
101 0.094 0.591 0.216- 15 1.84 10 2.05
102 0.260 0.569 0.642- 33 1.86 16 1.89
103 0.072 0.424 0.641- 9 1.85 8 1.89
104 0.239 0.403 0.216- 39 1.84 2 2.05
105 0.098 0.929 0.576- 24 1.79 17 2.00 22 2.12
106 0.260 0.903 0.275- 18 1.84 47 2.05 45 2.05
107 0.072 0.758 0.275- 10 1.84 23 2.05 21 2.05
108 0.230 0.732 0.575- 16 1.79 41 2.00 14 2.08
109 0.100 0.931 0.456- 22 1.85 19 1.98 20 2.02
110 0.260 0.903 0.394- 20 1.84 45 2.05 43 2.20
111 0.072 0.758 0.394- 12 1.84 21 2.05 19 2.23
112 0.232 0.730 0.456- 14 1.85 43 1.97 12 2.01
113 0.094 0.924 0.334- 21 1.84 20 2.05 18 2.05
114 0.266 0.897 0.516- 43 1.87 22 1.99 41 2.20
115 0.064 0.764 0.517- 19 1.86 14 1.98 17 2.28
116 0.239 0.736 0.334- 45 1.84 12 2.05 10 2.05
117 0.094 0.924 0.216- 23 1.84 18 2.05
118 0.259 0.904 0.641- 24 1.86 41 1.89
119 0.070 0.758 0.642- 17 1.85 16 1.91
120 0.239 0.736 0.216- 47 1.84 10 2.05
121 0.432 0.262 0.576- 32 1.79 25 1.98 30 2.13
122 0.594 0.236 0.275- 26 1.84 55 2.05 53 2.05
123 0.406 0.091 0.275- 42 1.84 31 2.05 29 2.05
124 0.566 0.064 0.576- 48 1.79 49 1.98 46 2.11
125 0.433 0.264 0.456- 30 1.85 27 1.97 28 2.01
126 0.594 0.236 0.394- 28 1.84 53 2.05 51 2.21
127 0.406 0.091 0.394- 44 1.84 29 2.05 27 2.22
128 0.566 0.063 0.456- 46 1.85 51 1.97 44 2.01
129 0.427 0.258 0.334- 29 1.84 28 2.05 26 2.05
130 0.600 0.229 0.516- 51 1.86 30 1.99 49 2.27
131 0.399 0.098 0.516- 27 1.86 46 1.98 25 2.27
132 0.572 0.070 0.334- 53 1.84 44 2.05 42 2.05
133 0.427 0.258 0.216- 31 1.84 26 2.05
134 0.594 0.234 0.641- 49 1.85 32 1.91
135 0.404 0.093 0.641- 25 1.84 48 1.91
136 0.572 0.070 0.216- 55 1.84 42 2.05
137 0.432 0.596 0.580- 33 1.90 40 1.90 38 2.12
138 0.594 0.570 0.275- 34 1.84 63 2.05 61 2.05
139 0.406 0.424 0.275- 26 1.84 39 2.05 37 2.05
140 0.567 0.394 0.575- 32 1.78 57 2.01 30 2.08
141 0.434 0.598 0.458- 38 1.88 35 1.96 36 2.04
142 0.594 0.570 0.394- 36 1.84 61 2.05 59 2.19
143 0.406 0.424 0.394- 28 1.84 37 2.05 35 2.23
144 0.565 0.396 0.456- 30 1.85 59 1.98 28 2.01
145 0.427 0.591 0.334- 37 1.84 36 2.05 34 2.05
146 0.601 0.562 0.517- 59 1.86 38 1.99 57 2.24
147 0.399 0.431 0.517- 35 1.87 30 1.97 33 2.28
148 0.572 0.403 0.334- 61 1.84 28 2.05 26 2.05
149 0.427 0.591 0.216- 39 1.84 34 2.05
150 0.599 0.562 0.634- 57 1.76 40 1.97
151 0.405 0.424 0.642- 33 1.86 32 1.89
152 0.572 0.403 0.216- 63 1.84 26 2.05
153 0.431 0.932 0.575- 48 1.79 41 2.00 46 2.09
154 0.594 0.903 0.275- 42 1.84 71 2.05 69 2.05
155 0.406 0.758 0.275- 34 1.84 47 2.05 45 2.05
156 0.566 0.731 0.580- 40 1.87 65 1.92 38 2.12
157 0.433 0.931 0.456- 46 1.85 43 1.98 44 2.01
158 0.594 0.903 0.394- 44 1.84 69 2.05 67 2.22
159 0.406 0.758 0.394- 36 1.84 45 2.05 43 2.20
160 0.565 0.729 0.458- 38 1.88 67 1.96 36 2.04
161 0.427 0.924 0.334- 45 1.84 44 2.05 42 2.05
162 0.600 0.896 0.517- 67 1.87 46 1.99 65 2.25
163 0.398 0.765 0.517- 43 1.87 38 1.98 41 2.24
164 0.572 0.736 0.334- 69 1.84 36 2.05 34 2.05
165 0.427 0.924 0.216- 47 1.84 42 2.05
166 0.594 0.904 0.642- 65 1.87 48 1.88
167 0.398 0.762 0.634- 41 1.77 40 1.95
168 0.572 0.736 0.216- 71 1.84 34 2.05
169 0.766 0.262 0.576- 56 1.79 49 1.98 54 2.12
170 0.927 0.236 0.275- 50 1.84 7 2.05 5 2.05
171 0.739 0.091 0.275- 66 1.84 55 2.05 53 2.05
172 0.900 0.064 0.577- 72 1.79 1 1.99 70 2.13
173 0.767 0.264 0.456- 54 1.85 51 1.98 52 2.01
174 0.927 0.236 0.394- 52 1.84 5 2.05 3 2.21
175 0.739 0.091 0.394- 68 1.84 53 2.05 51 2.22
176 0.899 0.063 0.456- 70 1.86 3 1.98 68 2.02
177 0.760 0.258 0.334- 53 1.84 52 2.05 50 2.05
178 0.934 0.229 0.517- 3 1.86 54 1.98 1 2.28
179 0.732 0.098 0.517- 51 1.87 70 1.98 49 2.26
180 0.906 0.070 0.334- 5 1.84 68 2.05 66 2.05
181 0.760 0.258 0.216- 55 1.84 50 2.05
182 0.929 0.234 0.641- 1 1.84 56 1.91
183 0.737 0.092 0.641- 49 1.85 72 1.90
184 0.906 0.070 0.216- 7 1.84 66 2.05
185 0.769 0.595 0.577- 64 1.80 57 1.99 62 2.10
186 0.927 0.570 0.275- 58 1.84 15 2.05 13 2.05
187 0.739 0.424 0.275- 50 1.84 63 2.05 61 2.05
188 0.900 0.396 0.576- 56 1.79 9 1.99 54 2.10
189 0.767 0.598 0.457- 62 1.86 59 1.97 60 2.02
190 0.927 0.570 0.394- 60 1.84 13 2.05 11 2.20
191 0.739 0.424 0.394- 52 1.84 61 2.05 59 2.21
192 0.899 0.396 0.456- 54 1.85 11 1.98 52 2.01
193 0.760 0.591 0.334- 61 1.84 60 2.05 58 2.05
194 0.934 0.563 0.516- 11 1.86 62 1.99 9 2.26
195 0.733 0.430 0.516- 59 1.87 54 1.97 57 2.21
196 0.906 0.403 0.334- 13 1.84 52 2.05 50 2.05
197 0.760 0.591 0.216- 63 1.84 58 2.05
198 0.931 0.566 0.639- 9 1.82 64 1.92
199 0.740 0.422 0.642- 56 1.86 57 1.90
200 0.906 0.403 0.216- 15 1.84 50 2.05
201 0.765 0.931 0.576- 72 1.78 65 2.04 70 2.09
202 0.927 0.903 0.275- 66 1.84 23 2.05 21 2.05
203 0.739 0.758 0.275- 58 1.84 71 2.05 69 2.05
204 0.900 0.730 0.578- 64 1.82 17 1.96 62 2.13
205 0.767 0.931 0.456- 70 1.84 67 2.00 68 2.02
206 0.927 0.903 0.394- 68 1.84 21 2.05 19 2.21
207 0.739 0.758 0.394- 60 1.84 69 2.05 67 2.22
208 0.899 0.730 0.456- 62 1.86 19 1.97 60 2.02
209 0.760 0.924 0.334- 69 1.84 68 2.05 66 2.05
210 0.933 0.896 0.517- 19 1.86 70 1.99 17 2.27
211 0.732 0.764 0.517- 67 1.87 62 1.97 65 2.27
212 0.906 0.736 0.334- 21 1.84 60 2.05 58 2.05
213 0.760 0.924 0.216- 71 1.84 66 2.05
214 0.928 0.902 0.641- 17 1.85 72 1.91
215 0.737 0.761 0.639- 65 1.82 64 1.92
216 0.906 0.736 0.216- 23 1.84 58 2.05
217 0.508 0.671 0.709- 40 1.84 218 2.18
218 0.465 0.690 0.793- 221 1.79 220 1.82 222 1.84 217 2.18
219 0.742 0.651 0.751- 240 1.17 223 1.37 224 1.40
220 0.367 0.602 0.794- 227 1.05 225 1.06 226 1.09 218 1.82
221 0.531 0.672 0.854- 230 1.04 229 1.07 228 1.08 218 1.79
222 0.424 0.816 0.786- 231 1.01 233 1.03 232 1.05 218 1.84
223 0.802 0.726 0.764- 234 0.93 235 0.93 236 1.04 219 1.37
224 0.761 0.557 0.769- 239 0.94 238 0.96 237 1.02 219 1.40
225 0.331 0.605 0.757- 220 1.06
226 0.391 0.528 0.801- 220 1.09
227 0.318 0.619 0.825- 220 1.05
228 0.558 0.599 0.858- 221 1.08
229 0.589 0.724 0.856- 221 1.07
230 0.487 0.683 0.888- 221 1.04
231 0.379 0.831 0.817- 222 1.01
232 0.480 0.868 0.787- 222 1.05
233 0.388 0.828 0.751- 222 1.03
234 0.811 0.734 0.801- 223 0.93
235 0.861 0.708 0.748- 223 0.93
236 0.784 0.795 0.751- 223 1.04
237 0.713 0.504 0.759- 224 1.02
238 0.819 0.533 0.753- 224 0.96
239 0.769 0.562 0.807- 224 0.94
240 0.677 0.655 0.721- 219 1.17
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)
0.000087920 0.163208120 0.592625550
0.166297940 0.330200290 0.274918020
0.999178910 0.163910800 0.462119780
0.166297940 0.330200290 0.393700110
0.999631270 0.163533620 0.334309070
0.167124870 0.330937390 0.509441220
0.999631270 0.163533620 0.215526980
0.167303310 0.330701550 0.625209960
0.001088260 0.494922390 0.590862530
0.166297940 0.663533620 0.274918020
0.999414870 0.497311650 0.461981610
0.166297940 0.663533620 0.393700110
0.999631270 0.496866960 0.334309070
0.165583550 0.663852570 0.509457910
0.999631270 0.496866960 0.215526980
0.165970090 0.663538960 0.625184690
0.998114690 0.829189700 0.592643670
0.166297940 0.996866960 0.274918020
0.998597360 0.830426060 0.462479310
0.166297940 0.996866960 0.393700110
0.999631270 0.830200290 0.334309070
0.164686520 0.997797330 0.509321630
0.999631270 0.830200290 0.215526980
0.165573460 0.996404600 0.625416640
0.332248740 0.163218600 0.592152980
0.499631270 0.330200290 0.274918020
0.332623430 0.163968560 0.462118020
0.499631270 0.330200290 0.393700110
0.332964600 0.163533620 0.334309070
0.499182980 0.330748410 0.509411930
0.332964600 0.163533620 0.215526980
0.499489600 0.329554120 0.625282780
0.336166850 0.499901880 0.593080780
0.499631270 0.663533620 0.274918020
0.333722060 0.498517260 0.462782990
0.499631270 0.663533620 0.393700110
0.332964600 0.496866960 0.334309070
0.498705870 0.663471550 0.513312970
0.332964600 0.496866960 0.215526980
0.500259370 0.665121070 0.634864590
0.329101570 0.833363240 0.589089510
0.499631270 0.996866960 0.274918020
0.332802810 0.830114350 0.461488260
0.499631270 0.996866960 0.393700110
0.332964600 0.830200290 0.334309070
0.499066610 0.997244310 0.509439780
0.332964600 0.830200290 0.215526980
0.498755540 0.996968330 0.625416570
0.665943330 0.163124940 0.591833380
0.832964600 0.330200290 0.274918020
0.665782010 0.163606040 0.462135040
0.832964600 0.330200290 0.393700110
0.666297940 0.163533620 0.334309070
0.833185550 0.329703810 0.509130010
0.666297940 0.163533620 0.215526980
0.833245700 0.328996510 0.625079100
0.669543180 0.493365390 0.589329960
0.832964600 0.663533620 0.274918020
0.665943860 0.498176360 0.461649310
0.832964600 0.663533620 0.393700110
0.666297940 0.496866960 0.334309070
0.833015880 0.664479810 0.510597500
0.666297940 0.496866960 0.215526980
0.831852800 0.660975560 0.628058890
0.662178870 0.829373150 0.591820740
0.832964600 0.996866960 0.274918020
0.664688770 0.828795280 0.462432670
0.832964600 0.996866960 0.393700110
0.666297940 0.830200290 0.334309070
0.831642370 0.996437320 0.509397770
0.666297940 0.830200290 0.215526980
0.832065750 0.996689290 0.625098280
0.099469220 0.262807660 0.576589200
0.260331270 0.236166960 0.274918020
0.072264600 0.090900290 0.274918020
0.232785960 0.063908700 0.576168790
0.100506090 0.264181670 0.456253830
0.260331270 0.236166960 0.393700110
0.072264600 0.090900290 0.393700110
0.231641420 0.063183820 0.456062590
0.093664600 0.257566960 0.334309070
0.267120590 0.229406470 0.516844520
0.065079260 0.097870570 0.516934060
0.238931270 0.069500290 0.334309070
0.093664600 0.257566960 0.215526980
0.261355600 0.234157870 0.641026440
0.070450460 0.092362870 0.641513590
0.238931270 0.069500290 0.215526980
0.099755570 0.595824190 0.576015930
0.260331270 0.569500290 0.274918020
0.072264600 0.424233620 0.274918020
0.233750110 0.397479600 0.576297200
0.100231080 0.597266920 0.455847520
0.260331270 0.569500290 0.393700110
0.072264600 0.424233620 0.393700110
0.232561550 0.396512880 0.456101320
0.093664600 0.590900290 0.334309070
0.267353630 0.563303430 0.517055820
0.065558240 0.431066580 0.516619410
0.238931270 0.402833620 0.334309070
0.093664600 0.590900290 0.215526980
0.259964080 0.568866760 0.641542860
0.071507930 0.424324720 0.640915500
0.238931270 0.402833620 0.215526980
0.098267780 0.929462850 0.576254300
0.260331270 0.902833620 0.274918020
0.072264600 0.757566960 0.274918020
0.229733420 0.731589130 0.575306330
0.099523240 0.931148710 0.455998320
0.260331270 0.902833620 0.393700110
0.072264600 0.757566960 0.393700110
0.231950200 0.729653050 0.456011190
0.093664600 0.924233620 0.334309070
0.266213660 0.896536430 0.515567220
0.064247190 0.763856380 0.516683670
0.238931270 0.736166960 0.334309070
0.093664600 0.924233620 0.215526980
0.258948530 0.903696230 0.641492590
0.070478920 0.758429400 0.641532830
0.238931270 0.736166960 0.215526980
0.431783150 0.262431180 0.576438900
0.593664600 0.236166960 0.274918020
0.405597940 0.090900290 0.274918020
0.566380440 0.064206420 0.576306420
0.433201590 0.264203320 0.455946720
0.593664600 0.236166960 0.393700110
0.405597940 0.090900290 0.393700110
0.565617640 0.062728090 0.455922210
0.426997940 0.257566960 0.334309070
0.600067240 0.228813630 0.516477390
0.398635870 0.098081150 0.516440990
0.572264600 0.069500290 0.334309070
0.426997940 0.257566960 0.215526980
0.594468630 0.233774480 0.640880030
0.403525490 0.092597850 0.641075740
0.572264600 0.069500290 0.215526980
0.432099380 0.595874940 0.580442930
0.593664600 0.569500290 0.274918020
0.405597940 0.424233620 0.274918020
0.567233330 0.393665120 0.575493180
0.434158490 0.598147450 0.457597040
0.593664600 0.569500290 0.393700110
0.405597940 0.424233620 0.393700110
0.565427130 0.396307910 0.456067790
0.426997940 0.590900290 0.334309070
0.600864090 0.562088560 0.516943820
0.399165860 0.431464680 0.517235690
0.572264600 0.402833620 0.334309070
0.426997940 0.590900290 0.215526980
0.599071470 0.562497060 0.634377490
0.404613540 0.423765050 0.641565260
0.572264600 0.402833620 0.215526980
0.431445750 0.932313840 0.575487340
0.593664600 0.902833620 0.274918020
0.405597940 0.757566960 0.274918020
0.566062780 0.731394590 0.580066030
0.433418670 0.930920460 0.455992980
0.593664600 0.902833620 0.393700110
0.405597940 0.757566960 0.393700110
0.564786380 0.728726030 0.457792560
0.426997940 0.924233620 0.334309070
0.599834650 0.895942600 0.516781440
0.397930050 0.764646340 0.516628430
0.572264600 0.736166960 0.334309070
0.426997940 0.924233620 0.215526980
0.593523890 0.904294760 0.641687750
0.397830950 0.761973520 0.634191520
0.572264600 0.736166960 0.215526980
0.765677300 0.262125060 0.575879310
0.926997940 0.236166960 0.274918020
0.738931270 0.090900290 0.274918020
0.900241670 0.063937180 0.576615040
0.767185560 0.263629830 0.455819770
0.926997940 0.236166960 0.393700110
0.738931270 0.090900290 0.393700110
0.898969100 0.062661810 0.456224200
0.760331270 0.257566960 0.334309070
0.933737990 0.229178120 0.516638590
0.731662840 0.097702430 0.516763520
0.905597940 0.069500290 0.334309070
0.760331270 0.257566960 0.215526980
0.928679850 0.233851940 0.641429470
0.737475880 0.092431250 0.640835280
0.905597940 0.069500290 0.215526980
0.768553190 0.594871440 0.576682390
0.926997940 0.569500290 0.274918020
0.738931270 0.424233620 0.274918020
0.900452880 0.395944510 0.575733830
0.767201780 0.598069050 0.456705730
0.926997940 0.569500290 0.393700110
0.738931270 0.424233620 0.393700110
0.899307480 0.395830640 0.455907570
0.760331270 0.590900290 0.334309070
0.934291680 0.562691680 0.516466110
0.732567670 0.430285280 0.515528660
0.905597940 0.402833620 0.334309070
0.760331270 0.590900290 0.215526980
0.931091670 0.566302510 0.638879450
0.740351010 0.421887130 0.641668720
0.905597940 0.402833620 0.215526980
0.765237400 0.931007380 0.575947390
0.926997940 0.902833620 0.274918020
0.738931270 0.757566960 0.274918020
0.900223010 0.730418050 0.578436140
0.766537820 0.930600520 0.456068470
0.926997940 0.902833620 0.393700110
0.738931270 0.757566960 0.393700110
0.898647710 0.729674710 0.456365510
0.760331270 0.924233620 0.334309070
0.933069120 0.895587740 0.517158660
0.731750230 0.764104340 0.517071620
0.905597940 0.736166960 0.334309070
0.760331270 0.924233620 0.215526980
0.927628330 0.901876820 0.641479250
0.737451200 0.761216050 0.638638740
0.905597940 0.736166960 0.215526980
0.507571030 0.670882550 0.708978830
0.465349760 0.689906690 0.793146080
0.741574910 0.650726900 0.751046310
0.367312460 0.602410600 0.793992440
0.531293860 0.672308360 0.854322670
0.424270590 0.816138730 0.786272370
0.802378280 0.726092590 0.763535610
0.761093500 0.557054550 0.768923170
0.330506490 0.605408070 0.756600290
0.390808500 0.528133810 0.800904790
0.317707150 0.618634290 0.824845820
0.558209710 0.599353770 0.857932710
0.588927900 0.723597670 0.855987940
0.487436370 0.682758810 0.887817520
0.378912200 0.830988200 0.817329620
0.479517600 0.867644860 0.786522470
0.388143310 0.828030660 0.750532450
0.811105990 0.733707810 0.800635010
0.860818620 0.707741600 0.747625130
0.784077140 0.795397380 0.750793490
0.712614460 0.503673700 0.759442260
0.819457580 0.532554370 0.753390130
0.768527470 0.562135500 0.806511150
0.676510960 0.655341040 0.720802890
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
----------------------------------------------------------------------------------------
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= 1068
number of dos NEDOS = 301 number of ions NIONS = 240
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 = 72 145 1 1 5 16
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 = 1779.0000 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. = 19.75 133.31
Fermi-wavevector in a.u.,A,eV,Ry = 1.180801 2.231391 18.970492 1.394292
Thomas-Fermi vector in A = 2.317087
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 178
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)
0.00008792 0.16320812 0.59262555
0.16629794 0.33020029 0.27491802
0.99917891 0.16391080 0.46211978
0.16629794 0.33020029 0.39370011
0.99963127 0.16353362 0.33430907
0.16712487 0.33093739 0.50944122
0.99963127 0.16353362 0.21552698
0.16730331 0.33070155 0.62520996
0.00108826 0.49492239 0.59086253
0.16629794 0.66353362 0.27491802
0.99941487 0.49731165 0.46198161
0.16629794 0.66353362 0.39370011
0.99963127 0.49686696 0.33430907
0.16558355 0.66385257 0.50945791
0.99963127 0.49686696 0.21552698
0.16597009 0.66353896 0.62518469
0.99811469 0.82918970 0.59264367
0.16629794 0.99686696 0.27491802
0.99859736 0.83042606 0.46247931
0.16629794 0.99686696 0.39370011
0.99963127 0.83020029 0.33430907
0.16468652 0.99779733 0.50932163
0.99963127 0.83020029 0.21552698
0.16557346 0.99640460 0.62541664
0.33224874 0.16321860 0.59215298
0.49963127 0.33020029 0.27491802
0.33262343 0.16396856 0.46211802
0.49963127 0.33020029 0.39370011
0.33296460 0.16353362 0.33430907
0.49918298 0.33074841 0.50941193
0.33296460 0.16353362 0.21552698
0.49948960 0.32955412 0.62528278
0.33616685 0.49990188 0.59308078
0.49963127 0.66353362 0.27491802
0.33372206 0.49851726 0.46278299
0.49963127 0.66353362 0.39370011
0.33296460 0.49686696 0.33430907
0.49870587 0.66347155 0.51331297
0.33296460 0.49686696 0.21552698
0.50025937 0.66512107 0.63486459
0.32910157 0.83336324 0.58908951
0.49963127 0.99686696 0.27491802
0.33280281 0.83011435 0.46148826
0.49963127 0.99686696 0.39370011
0.33296460 0.83020029 0.33430907
0.49906661 0.99724431 0.50943978
0.33296460 0.83020029 0.21552698
0.49875554 0.99696833 0.62541657
0.66594333 0.16312494 0.59183338
0.83296460 0.33020029 0.27491802
0.66578201 0.16360604 0.46213504
0.83296460 0.33020029 0.39370011
0.66629794 0.16353362 0.33430907
0.83318555 0.32970381 0.50913001
0.66629794 0.16353362 0.21552698
0.83324570 0.32899651 0.62507910
0.66954318 0.49336539 0.58932996
0.83296460 0.66353362 0.27491802
0.66594386 0.49817636 0.46164931
0.83296460 0.66353362 0.39370011
0.66629794 0.49686696 0.33430907
0.83301588 0.66447981 0.51059750
0.66629794 0.49686696 0.21552698
0.83185280 0.66097556 0.62805889
0.66217887 0.82937315 0.59182074
0.83296460 0.99686696 0.27491802
0.66468877 0.82879528 0.46243267
0.83296460 0.99686696 0.39370011
0.66629794 0.83020029 0.33430907
0.83164237 0.99643732 0.50939777
0.66629794 0.83020029 0.21552698
0.83206575 0.99668929 0.62509828
0.09946922 0.26280766 0.57658920
0.26033127 0.23616696 0.27491802
0.07226460 0.09090029 0.27491802
0.23278596 0.06390870 0.57616879
0.10050609 0.26418167 0.45625383
0.26033127 0.23616696 0.39370011
0.07226460 0.09090029 0.39370011
0.23164142 0.06318382 0.45606259
0.09366460 0.25756696 0.33430907
0.26712059 0.22940647 0.51684452
0.06507926 0.09787057 0.51693406
0.23893127 0.06950029 0.33430907
0.09366460 0.25756696 0.21552698
0.26135560 0.23415787 0.64102644
0.07045046 0.09236287 0.64151359
0.23893127 0.06950029 0.21552698
0.09975557 0.59582419 0.57601593
0.26033127 0.56950029 0.27491802
0.07226460 0.42423362 0.27491802
0.23375011 0.39747960 0.57629720
0.10023108 0.59726692 0.45584752
0.26033127 0.56950029 0.39370011
0.07226460 0.42423362 0.39370011
0.23256155 0.39651288 0.45610132
0.09366460 0.59090029 0.33430907
0.26735363 0.56330343 0.51705582
0.06555824 0.43106658 0.51661941
0.23893127 0.40283362 0.33430907
0.09366460 0.59090029 0.21552698
0.25996408 0.56886676 0.64154286
0.07150793 0.42432472 0.64091550
0.23893127 0.40283362 0.21552698
0.09826778 0.92946285 0.57625430
0.26033127 0.90283362 0.27491802
0.07226460 0.75756696 0.27491802
0.22973342 0.73158913 0.57530633
0.09952324 0.93114871 0.45599832
0.26033127 0.90283362 0.39370011
0.07226460 0.75756696 0.39370011
0.23195020 0.72965305 0.45601119
0.09366460 0.92423362 0.33430907
0.26621366 0.89653643 0.51556722
0.06424719 0.76385638 0.51668367
0.23893127 0.73616696 0.33430907
0.09366460 0.92423362 0.21552698
0.25894853 0.90369623 0.64149259
0.07047892 0.75842940 0.64153283
0.23893127 0.73616696 0.21552698
0.43178315 0.26243118 0.57643890
0.59366460 0.23616696 0.27491802
0.40559794 0.09090029 0.27491802
0.56638044 0.06420642 0.57630642
0.43320159 0.26420332 0.45594672
0.59366460 0.23616696 0.39370011
0.40559794 0.09090029 0.39370011
0.56561764 0.06272809 0.45592221
0.42699794 0.25756696 0.33430907
0.60006724 0.22881363 0.51647739
0.39863587 0.09808115 0.51644099
0.57226460 0.06950029 0.33430907
0.42699794 0.25756696 0.21552698
0.59446863 0.23377448 0.64088003
0.40352549 0.09259785 0.64107574
0.57226460 0.06950029 0.21552698
0.43209938 0.59587494 0.58044293
0.59366460 0.56950029 0.27491802
0.40559794 0.42423362 0.27491802
0.56723333 0.39366512 0.57549318
0.43415849 0.59814745 0.45759704
0.59366460 0.56950029 0.39370011
0.40559794 0.42423362 0.39370011
0.56542713 0.39630791 0.45606779
0.42699794 0.59090029 0.33430907
0.60086409 0.56208856 0.51694382
0.39916586 0.43146468 0.51723569
0.57226460 0.40283362 0.33430907
0.42699794 0.59090029 0.21552698
0.59907147 0.56249706 0.63437749
0.40461354 0.42376505 0.64156526
0.57226460 0.40283362 0.21552698
0.43144575 0.93231384 0.57548734
0.59366460 0.90283362 0.27491802
0.40559794 0.75756696 0.27491802
0.56606278 0.73139459 0.58006603
0.43341867 0.93092046 0.45599298
0.59366460 0.90283362 0.39370011
0.40559794 0.75756696 0.39370011
0.56478638 0.72872603 0.45779256
0.42699794 0.92423362 0.33430907
0.59983465 0.89594260 0.51678144
0.39793005 0.76464634 0.51662843
0.57226460 0.73616696 0.33430907
0.42699794 0.92423362 0.21552698
0.59352389 0.90429476 0.64168775
0.39783095 0.76197352 0.63419152
0.57226460 0.73616696 0.21552698
0.76567730 0.26212506 0.57587931
0.92699794 0.23616696 0.27491802
0.73893127 0.09090029 0.27491802
0.90024167 0.06393718 0.57661504
0.76718556 0.26362983 0.45581977
0.92699794 0.23616696 0.39370011
0.73893127 0.09090029 0.39370011
0.89896910 0.06266181 0.45622420
0.76033127 0.25756696 0.33430907
0.93373799 0.22917812 0.51663859
0.73166284 0.09770243 0.51676352
0.90559794 0.06950029 0.33430907
0.76033127 0.25756696 0.21552698
0.92867985 0.23385194 0.64142947
0.73747588 0.09243125 0.64083528
0.90559794 0.06950029 0.21552698
0.76855319 0.59487144 0.57668239
0.92699794 0.56950029 0.27491802
0.73893127 0.42423362 0.27491802
0.90045288 0.39594451 0.57573383
0.76720178 0.59806905 0.45670573
0.92699794 0.56950029 0.39370011
0.73893127 0.42423362 0.39370011
0.89930748 0.39583064 0.45590757
0.76033127 0.59090029 0.33430907
0.93429168 0.56269168 0.51646611
0.73256767 0.43028528 0.51552866
0.90559794 0.40283362 0.33430907
0.76033127 0.59090029 0.21552698
0.93109167 0.56630251 0.63887945
0.74035101 0.42188713 0.64166872
0.90559794 0.40283362 0.21552698
0.76523740 0.93100738 0.57594739
0.92699794 0.90283362 0.27491802
0.73893127 0.75756696 0.27491802
0.90022301 0.73041805 0.57843614
0.76653782 0.93060052 0.45606847
0.92699794 0.90283362 0.39370011
0.73893127 0.75756696 0.39370011
0.89864771 0.72967471 0.45636551
0.76033127 0.92423362 0.33430907
0.93306912 0.89558774 0.51715866
0.73175023 0.76410434 0.51707162
0.90559794 0.73616696 0.33430907
0.76033127 0.92423362 0.21552698
0.92762833 0.90187682 0.64147925
0.73745120 0.76121605 0.63863874
0.90559794 0.73616696 0.21552698
0.50757103 0.67088255 0.70897883
0.46534976 0.68990669 0.79314608
0.74157491 0.65072690 0.75104631
0.36731246 0.60241060 0.79399244
0.53129386 0.67230836 0.85432267
0.42427059 0.81613873 0.78627237
0.80237828 0.72609259 0.76353561
0.76109350 0.55705455 0.76892317
0.33050649 0.60540807 0.75660029
0.39080850 0.52813381 0.80090479
0.31770715 0.61863429 0.82484582
0.55820971 0.59935377 0.85793271
0.58892790 0.72359767 0.85598794
0.48743637 0.68275881 0.88781752
0.37891220 0.83098820 0.81732962
0.47951760 0.86764486 0.78652247
0.38814331 0.82803066 0.75053245
0.81110599 0.73370781 0.80063501
0.86081862 0.70774160 0.74762513
0.78407714 0.79539738 0.75079349
0.71261446 0.50367370 0.75944226
0.81945758 0.53255437 0.75339013
0.76852747 0.56213550 0.80651115
0.67651096 0.65534104 0.72080289
position of ions in cartesian coordinates (Angst):
0.00121640 2.25803983 14.67812592
2.30078854 4.56843328 6.80915852
13.82397994 2.26776165 11.44576423
2.30078854 4.56843328 9.75114858
13.83023850 2.26254323 8.28015367
2.31222940 4.57863131 12.61781976
13.83023850 2.26254323 5.33816362
2.31469818 4.57536838 15.48517528
0.01505645 6.84741954 14.63445951
2.30078854 9.18021323 6.80915852
13.82724453 6.88047576 11.44234204
2.30078854 9.18021323 9.75114858
13.83023850 6.87432333 8.28015367
2.29090471 9.18462602 12.61823314
13.83023850 6.87432333 5.33816362
2.29625262 9.18028711 15.48454939
13.80925610 11.47212142 14.67857471
2.30078854 13.79199333 6.80915852
13.81593400 11.48922688 11.45466905
2.30078854 13.79199333 9.75114858
13.83023850 11.48610328 8.28015367
2.27849400 13.80486531 12.61485776
13.83023850 11.48610328 5.33816362
2.29076511 13.78559642 15.49029432
4.59677428 2.25818483 14.66642132
6.91256850 4.56843328 6.80915852
4.60195825 2.26856078 11.44572063
6.91256850 4.56843328 9.75114858
4.60667845 2.26254323 8.28015367
6.90636625 4.57601671 12.61709431
4.60667845 2.26254323 5.33816362
6.91060844 4.55949330 15.48697888
4.65098267 6.91631248 14.68940104
6.91256850 9.18021323 6.80915852
4.61715817 6.89715579 11.46219059
6.91256850 9.18021323 9.75114858
4.60667845 6.87432333 8.28015367
6.89976527 9.17935447 12.71371511
4.60667845 6.87432333 5.33816362
6.92125847 9.20217614 15.72430077
4.55323212 11.52986377 14.59054542
6.91256850 13.79199333 6.80915852
4.60444003 11.48491427 11.43012276
6.91256850 13.79199333 9.75114858
4.60667845 11.48610328 8.28015367
6.90475623 13.79721409 12.61778409
4.60667845 11.48610328 5.33816362
6.90045247 13.79339581 15.49029259
9.21355239 2.25688901 14.65850548
11.52434845 4.56843328 6.80915852
9.21132047 2.26354519 11.44614219
11.52434845 4.56843328 9.75114858
9.21845854 2.26254323 8.28015367
11.52740537 4.56156431 12.61011172
9.21845854 2.26254323 5.33816362
11.52823756 4.55177857 15.48193415
9.26335754 6.82587791 14.59650088
11.52434845 9.18021323 6.80915852
9.21355972 6.89243932 11.43411164
11.52434845 9.18021323 9.75114858
9.21845854 6.87432333 8.28015367
11.52505793 9.19330409 12.64645846
9.21845854 6.87432333 5.33816362
11.50896632 9.14482160 15.55573747
9.16146981 11.47465952 14.65819242
11.52434845 13.79199333 6.80915852
9.19619513 11.46666449 11.45351387
11.52434845 13.79199333 9.75114858
9.21845854 11.48610328 8.28015367
11.50605495 13.78604911 12.61674359
9.21845854 11.48610328 5.33816362
11.51191255 13.78953520 15.48240920
1.37619048 3.63603333 14.28093824
3.60177163 3.26745019 6.80915852
0.99980531 1.25763642 6.80915852
3.22067290 0.88419859 14.27052554
1.39053593 3.65504323 11.30047661
3.60177163 3.26745019 9.75114858
0.99980531 1.25763642 9.75114858
3.20483780 0.87416963 11.29573999
1.29588159 3.56352646 8.28015367
3.69570418 3.17391651 12.80118440
0.90039369 1.35407261 12.80340212
3.30569536 0.96156014 8.28015367
1.29588159 3.56352646 5.33816362
3.61594359 3.23965375 15.87691722
0.97470607 1.27787171 15.88898294
3.30569536 0.96156014 5.33816362
1.38015223 8.24343025 14.26673951
3.60177163 7.87923014 6.80915852
0.99980531 5.86941637 6.80915852
3.23401225 5.49926541 14.27370600
1.38673107 8.26339091 11.29041314
3.60177163 7.87923014 9.75114858
0.99980531 5.86941637 9.75114858
3.21756812 5.48589051 11.29669925
1.29588159 8.17530642 8.28015367
3.69892837 7.79349448 12.80641787
0.90702054 5.96395270 12.79560888
3.30569536 5.57334010 8.28015367
1.29588159 8.17530642 5.33816362
3.59669143 7.87046504 15.88970789
0.98933652 5.87067677 15.87416947
3.30569536 5.57334010 5.33816362
1.35956815 12.85943455 14.27264345
3.60177163 12.49101010 6.80915852
0.99980531 10.48119646 6.80915852
3.17843998 10.12178435 14.24916417
1.37693786 12.88275899 11.29414815
3.60177163 12.49101010 9.75114858
0.99980531 10.48119646 9.75114858
3.20910988 10.09499803 11.29446691
1.29588159 12.78708637 8.28015367
3.68315650 12.40388633 12.76954828
0.88888172 10.56821273 12.79720047
3.30569536 10.18512019 8.28015367
1.29588159 12.78708637 5.33816362
3.58264096 12.50294460 15.88846281
0.97509982 10.49312861 15.88945947
3.30569536 10.18512019 5.33816362
5.97386669 3.63082460 14.27721562
8.21355159 3.26745019 6.80915852
5.61158540 1.25763642 6.80915852
7.83606596 0.88831765 14.27393436
5.99349129 3.65534276 11.29287012
8.21355159 3.26745019 9.75114858
5.61158540 1.25763642 9.75114858
7.82551236 0.86786445 11.29226306
5.90766168 3.56352646 8.28015367
8.30213429 3.16571437 12.79209134
5.51526280 1.35698606 12.79118978
7.91747531 0.96156014 8.28015367
5.90766168 3.56352646 5.33816362
8.22467562 3.23434941 15.87329095
5.58291235 1.28112274 15.87813829
7.91747531 0.96156014 5.33816362
5.97824184 8.24413239 14.37638727
8.21355159 7.87923014 6.80915852
5.61158540 5.86941637 6.80915852
7.84786598 5.44649078 14.25379206
6.00673032 8.27557334 11.33374518
8.21355159 7.87923014 9.75114858
5.61158540 5.86941637 9.75114858
7.82287659 5.48305468 11.29586878
5.90766168 8.17530642 8.28015367
8.31315898 7.77668634 12.80364386
5.52259539 5.96946055 12.81087288
7.91747531 5.57334010 8.28015367
5.90766168 8.17530642 5.33816362
8.28835747 7.78233807 15.71223630
5.59796589 5.86293355 15.89026270
7.91747531 5.57334010 5.33816362
5.96919864 12.89887896 14.25364742
8.21355159 12.49101010 6.80915852
5.61158540 10.48119646 6.80915852
7.83167102 10.11909283 14.36705223
5.99649466 12.87960108 11.29401589
8.21355159 12.49101010 9.75114858
5.61158540 10.48119646 9.75114858
7.81401159 10.08217239 11.33858781
5.90766168 12.78708637 8.28015367
8.29891633 12.39567049 12.79962203
5.50549754 10.57914209 12.79583229
7.91747531 10.18512019 8.28015367
5.90766168 12.78708637 5.33816362
8.21160482 12.51122546 15.89329652
5.50412646 10.54216272 15.70763020
7.91747531 10.18512019 5.33816362
10.59340578 3.62658933 14.26335571
12.82533168 3.26745019 6.80915852
10.22336536 1.25763642 6.80915852
12.45514959 0.88459262 14.28157825
10.61427307 3.64740833 11.28972583
12.82533168 3.26745019 9.75114858
10.22336536 1.25763642 9.75114858
12.43754315 0.86694745 11.29974274
10.51944163 3.56352646 8.28015367
12.91858256 3.17075721 12.79608393
10.12280416 1.35174634 12.79917819
12.52925540 0.96156014 8.28015367
10.51944163 3.56352646 5.33816362
12.84860148 3.23542110 15.88689946
10.20322954 1.27881777 15.87218258
12.52925540 0.96156014 5.33816362
10.63319469 8.23024863 14.28324637
12.82533168 7.87923014 6.80915852
10.22336536 5.86941637 6.80915852
12.45807175 5.47802692 14.25975247
10.61449747 8.27448865 11.31166925
12.82533168 7.87923014 9.75114858
10.22336536 5.86941637 9.75114858
12.44222475 5.47645149 11.29190046
10.51944163 8.17530642 8.28015367
12.92624305 7.78503071 12.79181195
10.13532279 5.95314315 12.76859323
12.52925540 5.57334010 8.28015367
10.51944163 8.17530642 5.33816362
12.88196983 7.83498777 15.82374066
10.24300794 5.83695189 15.89282519
12.52925540 5.57334010 5.33816362
10.58731961 12.88080364 14.26504192
12.82533168 12.49101010 6.80915852
10.22336536 10.48119646 6.80915852
12.45489142 10.10558206 14.32668318
10.60531136 12.87517460 11.29588562
12.82533168 12.49101010 9.75114858
10.22336536 10.48119646 9.75114858
12.43309661 10.09529770 11.30324270
10.51944163 12.78708637 8.28015367
12.90932852 12.39076088 12.80896500
10.12401323 10.57164334 12.80680920
12.52925540 10.18512019 8.28015367
10.51944163 12.78708637 5.33816362
12.83405334 12.47777244 15.88813240
10.20288809 10.53168287 15.81777877
12.52925540 10.18512019 5.33816362
7.02241777 9.28188818 17.55995930
6.43827215 9.54509362 19.64461038
10.25994102 9.00302791 18.60188496
5.08189277 8.33455547 19.66557299
7.35063119 9.30161475 21.15982972
5.86992786 11.29155682 19.47436261
11.10117631 10.04573785 18.91121945
10.52998734 7.70703910 19.04465832
4.57266966 8.37602649 18.73944572
5.40696847 7.30691083 19.83677780
4.39558644 8.55901574 20.42974828
7.72302113 8.29226319 21.24924304
8.14801773 10.01121979 21.20107506
6.74384791 9.44620027 21.98942882
5.24237912 11.49700428 20.24358733
6.63428903 12.00416164 19.48055708
5.37009466 11.45608571 18.58915770
11.22192715 10.15109701 19.83009590
11.90971829 9.79184567 18.51714931
10.84797382 11.00459319 18.59562313
9.85926334 6.96849689 18.80983552
11.33747423 7.36807078 18.65993660
10.63283885 7.77733577 19.97563590
9.35975915 9.06686610 17.85281715
--------------------------------------------------------------------------------------------------------
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 809778. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 40169. kBytes
fftplans : 58450. kBytes
grid : 171640. kBytes
one-center: 3732. kBytes
wavefun : 505787. 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 1779.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2372
Maximum index for augmentation-charges 1760 (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 : 2163
total energy-change (2. order) : 0.2465355E+05 (-0.7829929E+05)
number of electron 1779.0000000 magnetization
augmentation part 1779.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -782651.42085513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8570.24437845
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.02783891
eigenvalues EBANDS = -6053.41780460
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24653.54572207 eV
energy without entropy = 24653.57356097 energy(sigma->0) = 24653.55500170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) :-0.2239393E+05 (-0.2136526E+05)
number of electron 1779.0000000 magnetization
augmentation part 1779.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -782651.42085513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8570.24437845
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.03414487
eigenvalues EBANDS = -28447.34322229
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2259.61399841 eV
energy without entropy = 2259.64814328 energy(sigma->0) = 2259.62538003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2565
total energy-change (2. order) :-0.4427676E+04 (-0.4381722E+04)
number of electron 1779.0000000 magnetization
augmentation part 1779.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -782651.42085513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8570.24437845
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -32874.99716152
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2168.06221490 eV
energy without entropy = -2168.00579595 energy(sigma->0) = -2168.04340858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.4378416E+03 (-0.4370845E+03)
number of electron 1779.0000000 magnetization
augmentation part 1779.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -782651.42085513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8570.24437845
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -33312.83871623
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2605.90376961 eV
energy without entropy = -2605.84735066 energy(sigma->0) = -2605.88496329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) :-0.6038123E+02 (-0.6036593E+02)
number of electron 1779.0000484 magnetization
augmentation part 361.9591408 magnetization
Broyden mixing:
rms(total) = 0.19105E+02 rms(broyden)= 0.19101E+02
rms(prec ) = 0.19921E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -782651.42085513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8570.24437845
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -33373.21994397
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2666.28499736 eV
energy without entropy = -2666.22857840 energy(sigma->0) = -2666.26619104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.6183860E+03 (-0.4401685E+03)
number of electron 1779.0000430 magnetization
augmentation part 377.8595342 magnetization
Broyden mixing:
rms(total) = 0.87628E+01 rms(broyden)= 0.87529E+01
rms(prec ) = 0.91446E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7666
0.7666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -782896.38614719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8648.82609301
PAW double counting = 164428.36762556 -163533.44338216
entropy T*S EENTRO = 0.07683675
eigenvalues EBANDS = -32320.78994540
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2047.89902728 eV
energy without entropy = -2047.97586404 energy(sigma->0) = -2047.92463953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) : 0.1322451E+02 (-0.1186002E+03)
number of electron 1779.0000408 magnetization
augmentation part 345.3098002 magnetization
Broyden mixing:
rms(total) = 0.52533E+01 rms(broyden)= 0.52517E+01
rms(prec ) = 0.54267E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1192
1.6296 0.6088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -783612.04023036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8626.25357606
PAW double counting = 175129.63421711 -174197.59886251
entropy T*S EENTRO = -0.00582407
eigenvalues EBANDS = -31606.36728821
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2034.67451983 eV
energy without entropy = -2034.66869576 energy(sigma->0) = -2034.67257848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.2817559E+02 (-0.2110190E+02)
number of electron 1779.0000420 magnetization
augmentation part 353.1607208 magnetization
Broyden mixing:
rms(total) = 0.23498E+01 rms(broyden)= 0.23488E+01
rms(prec ) = 0.24553E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2192
2.1325 0.9937 0.5315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -783758.01972533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8621.85887445
PAW double counting = 191310.66062250 -190253.55138245
entropy T*S EENTRO = 0.04011134
eigenvalues EBANDS = -31552.93731917
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2006.49892651 eV
energy without entropy = -2006.53903785 energy(sigma->0) = -2006.51229696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3314780E+00 (-0.5815841E+01)
number of electron 1779.0000418 magnetization
augmentation part 349.1962082 magnetization
Broyden mixing:
rms(total) = 0.13632E+01 rms(broyden)= 0.13621E+01
rms(prec ) = 0.14737E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0731
2.0587 1.1745 0.5366 0.5227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -784048.53891244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8625.25227291
PAW double counting = 200006.63692532 -198814.00600210
entropy T*S EENTRO = 0.02895147
eigenvalues EBANDS = -31401.65353181
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2006.83040450 eV
energy without entropy = -2006.85935597 energy(sigma->0) = -2006.84005499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1601026E+01 (-0.2306170E+01)
number of electron 1779.0000414 magnetization
augmentation part 347.0179536 magnetization
Broyden mixing:
rms(total) = 0.67012E+00 rms(broyden)= 0.66868E+00
rms(prec ) = 0.70810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0604
2.1587 1.3003 0.7674 0.5207 0.5548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -784362.72908721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8628.75284621
PAW double counting = 200518.26729536 -199281.68097012
entropy T*S EENTRO = 0.03704756
eigenvalues EBANDS = -31133.32640197
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2005.22937802 eV
energy without entropy = -2005.26642558 energy(sigma->0) = -2005.24172721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.3514837E+00 (-0.3031960E+00)
number of electron 1779.0000416 magnetization
augmentation part 346.8970343 magnetization
Broyden mixing:
rms(total) = 0.35947E+00 rms(broyden)= 0.35903E+00
rms(prec ) = 0.38495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1657
2.5940 1.8314 1.0132 0.5170 0.5194 0.5194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -784535.99401295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8632.93933615
PAW double counting = 201638.05626343 -200350.63273561
entropy T*S EENTRO = 0.03396163
eigenvalues EBANDS = -31014.73059910
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.87789430 eV
energy without entropy = -2004.91185593 energy(sigma->0) = -2004.88921484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2886
total energy-change (2. order) :-0.5010070E-01 (-0.2010946E+00)
number of electron 1779.0000413 magnetization
augmentation part 346.3040978 magnetization
Broyden mixing:
rms(total) = 0.22941E+00 rms(broyden)= 0.22854E+00
rms(prec ) = 0.26609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0867
2.5738 1.7878 0.8883 0.6979 0.6979 0.5361 0.4249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -784838.04940524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.10682318
PAW double counting = 202992.79612630 -201636.03579653
entropy T*S EENTRO = 0.05098946
eigenvalues EBANDS = -30788.24662432
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.92799500 eV
energy without entropy = -2004.97898446 energy(sigma->0) = -2004.94499149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.8386951E-01 (-0.2264982E-01)
number of electron 1779.0000416 magnetization
augmentation part 346.3564006 magnetization
Broyden mixing:
rms(total) = 0.22544E+00 rms(broyden)= 0.22425E+00
rms(prec ) = 0.25971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0266
2.6631 1.6835 1.0447 0.6850 0.6850 0.5612 0.5612 0.3291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -784840.36610716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.89041276
PAW double counting = 203013.00006963 -201654.79375533
entropy T*S EENTRO = 0.04688867
eigenvalues EBANDS = -30787.07152621
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.84412549 eV
energy without entropy = -2004.89101416 energy(sigma->0) = -2004.85975505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1744112E-01 (-0.1225212E+00)
number of electron 1779.0000413 magnetization
augmentation part 346.3417206 magnetization
Broyden mixing:
rms(total) = 0.18572E+00 rms(broyden)= 0.18432E+00
rms(prec ) = 0.22001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0225
2.7435 1.5124 1.5124 0.7737 0.7737 0.6004 0.5141 0.5141 0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -784890.06370898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.04995318
PAW double counting = 203140.60239181 -201778.59793114
entropy T*S EENTRO = 0.05509617
eigenvalues EBANDS = -30741.35725979
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.86156661 eV
energy without entropy = -2004.91666278 energy(sigma->0) = -2004.87993200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) : 0.5273848E-01 (-0.4155197E-02)
number of electron 1779.0000414 magnetization
augmentation part 346.4011101 magnetization
Broyden mixing:
rms(total) = 0.70298E-01 rms(broyden)= 0.70148E-01
rms(prec ) = 0.88426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0804
2.6142 2.2518 1.4535 1.1018 0.7554 0.7554 0.5398 0.5335 0.5335 0.2654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -784935.11876500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.12600626
PAW double counting = 203207.71155371 -201841.91492096
entropy T*S EENTRO = 0.04030146
eigenvalues EBANDS = -30700.10289574
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.80882813 eV
energy without entropy = -2004.84912959 energy(sigma->0) = -2004.82226195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.8718220E-02 (-0.2581507E-01)
number of electron 1779.0000416 magnetization
augmentation part 346.3479411 magnetization
Broyden mixing:
rms(total) = 0.21052E+00 rms(broyden)= 0.20952E+00
rms(prec ) = 0.24800E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0570
2.7178 2.3463 1.3684 1.1193 0.8479 0.8479 0.5618 0.5618 0.4886 0.4886
0.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -785021.25878547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.50231040
PAW double counting = 203080.71949412 -201710.06244246
entropy T*S EENTRO = 0.04832654
eigenvalues EBANDS = -30619.21634162
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.81754635 eV
energy without entropy = -2004.86587289 energy(sigma->0) = -2004.83365520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1781475E-01 (-0.3920315E-01)
number of electron 1779.0000414 magnetization
augmentation part 346.2719013 magnetization
Broyden mixing:
rms(total) = 0.10365E+00 rms(broyden)= 0.10184E+00
rms(prec ) = 0.12179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0769
2.7239 2.7239 1.3697 1.3697 0.8484 0.8484 0.7240 0.5427 0.5427 0.4739
0.4739 0.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -785070.77796652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.70391693
PAW double counting = 203083.81435594 -201711.38445630
entropy T*S EENTRO = 0.04405713
eigenvalues EBANDS = -30571.64953093
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.79973160 eV
energy without entropy = -2004.84378873 energy(sigma->0) = -2004.81441731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.6030755E-03 (-0.1157209E-02)
number of electron 1779.0000415 magnetization
augmentation part 346.2916869 magnetization
Broyden mixing:
rms(total) = 0.37039E-01 rms(broyden)= 0.36487E-01
rms(prec ) = 0.46308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1167
3.0475 2.5938 1.6419 1.6419 0.9892 0.8243 0.8243 0.6665 0.5250 0.5250
0.4777 0.4777 0.2821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -785122.13626836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.79756330
PAW double counting = 203046.49039292 -201673.51372516
entropy T*S EENTRO = 0.03775290
eigenvalues EBANDS = -30520.92473628
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.79912853 eV
energy without entropy = -2004.83688143 energy(sigma->0) = -2004.81171283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2922
total energy-change (2. order) :-0.5143769E-02 (-0.6501134E-03)
number of electron 1779.0000415 magnetization
augmentation part 346.2856985 magnetization
Broyden mixing:
rms(total) = 0.44212E-01 rms(broyden)= 0.43975E-01
rms(prec ) = 0.52448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
3.7653 2.6777 2.1555 1.4322 1.1089 0.7835 0.7835 0.7103 0.7103 0.5402
0.5402 0.4676 0.4676 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -785183.05558953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.87853936
PAW double counting = 203057.92901758 -201685.26157753
entropy T*S EENTRO = 0.03947065
eigenvalues EBANDS = -30459.78402497
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.80427230 eV
energy without entropy = -2004.84374295 energy(sigma->0) = -2004.81742918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.2174529E-02 (-0.3838497E-03)
number of electron 1779.0000415 magnetization
augmentation part 346.3064127 magnetization
Broyden mixing:
rms(total) = 0.31412E-01 rms(broyden)= 0.31075E-01
rms(prec ) = 0.37046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2284
4.5979 2.7950 2.1424 1.4834 1.0611 1.0611 0.8524 0.8524 0.6492 0.6492
0.5254 0.5254 0.4745 0.4745 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -785219.11160116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.87700552
PAW double counting = 203044.75233703 -201672.79549587
entropy T*S EENTRO = 0.03758008
eigenvalues EBANDS = -30423.01616455
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.80644682 eV
energy without entropy = -2004.84402690 energy(sigma->0) = -2004.81897352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2877
total energy-change (2. order) :-0.2649990E-02 (-0.1748666E-03)
number of electron 1779.0000415 magnetization
augmentation part 346.2859859 magnetization
Broyden mixing:
rms(total) = 0.28741E-01 rms(broyden)= 0.28520E-01
rms(prec ) = 0.33813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2651
5.2511 2.8223 2.0468 1.5440 1.4481 1.2043 0.7881 0.7881 0.7365 0.7365
0.6088 0.4819 0.4819 0.5108 0.5108 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -785239.86538736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.87246440
PAW double counting = 203033.30395306 -201661.77869691
entropy T*S EENTRO = 0.03862889
eigenvalues EBANDS = -30401.82995103
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.80909681 eV
energy without entropy = -2004.84772571 energy(sigma->0) = -2004.82197311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2778
total energy-change (2. order) :-0.2258290E-02 (-0.5434142E-04)
number of electron 1779.0000415 magnetization
augmentation part 346.2930718 magnetization
Broyden mixing:
rms(total) = 0.46473E-02 rms(broyden)= 0.44720E-02
rms(prec ) = 0.60325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
5.7829 2.8384 2.1860 1.7765 1.5166 1.0975 0.8178 0.8178 0.7612 0.7612
0.6841 0.4815 0.4815 0.5396 0.5396 0.4999 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -785248.65601371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.85683897
PAW double counting = 203033.58103437 -201662.29130156
entropy T*S EENTRO = 0.03786379
eigenvalues EBANDS = -30392.78966912
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.81135510 eV
energy without entropy = -2004.84921889 energy(sigma->0) = -2004.82397637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.2655342E-02 (-0.3646640E-04)
number of electron 1779.0000415 magnetization
augmentation part 346.2967312 magnetization
Broyden mixing:
rms(total) = 0.85525E-02 rms(broyden)= 0.84910E-02
rms(prec ) = 0.10241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3179
6.2971 2.8542 2.4509 1.9052 1.4006 1.1377 1.1377 0.8108 0.8108 0.7471
0.7471 0.2823 0.6449 0.4803 0.4803 0.5222 0.5222 0.4912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -785253.68141162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.84689764
PAW double counting = 203037.45352154 -201666.34837472
entropy T*S EENTRO = 0.03773774
eigenvalues EBANDS = -30387.57227317
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.81401045 eV
energy without entropy = -2004.85174818 energy(sigma->0) = -2004.82658969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.2494515E-02 (-0.1788287E-04)
number of electron 1779.0000415 magnetization
augmentation part 346.2965355 magnetization
Broyden mixing:
rms(total) = 0.85495E-02 rms(broyden)= 0.85467E-02
rms(prec ) = 0.10102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3550
6.7864 2.9946 2.7686 2.0350 1.4660 1.4660 1.0838 0.7931 0.7931 0.7588
0.7588 0.2823 0.6837 0.4795 0.4795 0.5633 0.5359 0.5359 0.4811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -785256.97877034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.84558479
PAW double counting = 203040.32177791 -201669.25442248
entropy T*S EENTRO = 0.03771104
eigenvalues EBANDS = -30384.23827803
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.81650496 eV
energy without entropy = -2004.85421601 energy(sigma->0) = -2004.82907531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.1693376E-02 (-0.1285412E-04)
number of electron 1779.0000415 magnetization
augmentation part 346.2937882 magnetization
Broyden mixing:
rms(total) = 0.20076E-02 rms(broyden)= 0.18879E-02
rms(prec ) = 0.24254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3764
7.1754 3.3804 2.7345 2.1916 1.4882 1.4882 0.8273 0.8273 0.9164 0.9164
0.7729 0.7729 0.2823 0.7133 0.4804 0.4804 0.5823 0.5156 0.5156 0.4665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -785258.83650597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.84531630
PAW double counting = 203041.69728570 -201670.57809116
entropy T*S EENTRO = 0.03786411
eigenvalues EBANDS = -30382.43395946
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.81819834 eV
energy without entropy = -2004.85606245 energy(sigma->0) = -2004.83081971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.1016933E-02 (-0.5305413E-05)
number of electron 1779.0000415 magnetization
augmentation part 346.2932983 magnetization
Broyden mixing:
rms(total) = 0.19411E-02 rms(broyden)= 0.19338E-02
rms(prec ) = 0.23644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3886
7.3809 3.6544 2.7250 2.2235 1.4229 1.4229 1.2650 1.0713 0.7831 0.7831
0.8261 0.8261 0.2823 0.7422 0.7016 0.4805 0.4805 0.5946 0.5164 0.5164
0.4623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -785259.58136177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.84248080
PAW double counting = 203040.85073167 -201669.67949177
entropy T*S EENTRO = 0.03788185
eigenvalues EBANDS = -30381.73934818
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.81921527 eV
energy without entropy = -2004.85709712 energy(sigma->0) = -2004.83184255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.6363092E-03 (-0.3452452E-05)
number of electron 1779.0000415 magnetization
augmentation part 346.2939406 magnetization
Broyden mixing:
rms(total) = 0.15384E-02 rms(broyden)= 0.15383E-02
rms(prec ) = 0.18591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4241
7.6415 4.1588 2.5732 2.4682 1.8872 1.4418 1.4418 1.0341 0.8274 0.8274
0.8474 0.8474 0.2823 0.6772 0.6772 0.6444 0.4805 0.4805 0.5926 0.5182
0.5182 0.4627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -785259.81930742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.84035243
PAW double counting = 203040.52142297 -201669.30994607
entropy T*S EENTRO = 0.03787652
eigenvalues EBANDS = -30381.54014216
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.81985158 eV
energy without entropy = -2004.85772810 energy(sigma->0) = -2004.83247709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.4224132E-03 (-0.2344048E-05)
number of electron 1779.0000415 magnetization
augmentation part 346.2944367 magnetization
Broyden mixing:
rms(total) = 0.11447E-02 rms(broyden)= 0.11304E-02
rms(prec ) = 0.13250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
8.0180 5.0930 2.6860 2.6860 2.1391 1.3688 1.3688 1.0636 0.8968 0.8968
0.8186 0.8186 0.7832 0.7832 0.2823 0.6199 0.6199 0.4799 0.4799 0.5367
0.5367 0.4861 0.4680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -785259.85911079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.83915467
PAW double counting = 203039.70321192 -201668.46887926
entropy T*S EENTRO = 0.03783139
eigenvalues EBANDS = -30381.52237407
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.82027399 eV
energy without entropy = -2004.85810538 energy(sigma->0) = -2004.83288446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1779
total energy-change (2. order) :-0.2014445E-03 (-0.1074762E-05)
number of electron 1779.0000415 magnetization
augmentation part 346.2939351 magnetization
Broyden mixing:
rms(total) = 0.95185E-03 rms(broyden)= 0.94572E-03
rms(prec ) = 0.11250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
8.2521 5.4628 2.8700 2.5911 2.1745 1.3296 1.2754 1.2754 0.9938 0.9056
0.9056 0.8094 0.8094 0.7091 0.7091 0.2823 0.6291 0.6291 0.4805 0.4805
0.5212 0.5100 0.5100 0.4573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -785259.96527218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.84002821
PAW double counting = 203039.79178375 -201668.52859410
entropy T*S EENTRO = 0.03787115
eigenvalues EBANDS = -30381.44618441
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.82047544 eV
energy without entropy = -2004.85834658 energy(sigma->0) = -2004.83309915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1635
total energy-change (2. order) :-0.6526519E-04 (-0.4250609E-06)
number of electron 1779.0000415 magnetization
augmentation part 346.2940814 magnetization
Broyden mixing:
rms(total) = 0.22709E-03 rms(broyden)= 0.22367E-03
rms(prec ) = 0.28734E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4786
8.4212 5.5656 2.9234 2.5080 2.1755 1.5041 1.4018 1.4018 1.0428 0.9163
0.9163 0.8162 0.8162 0.7295 0.7295 0.2823 0.6507 0.6507 0.4804 0.4804
0.5808 0.5138 0.5138 0.4853 0.4582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -785260.00287400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.84071858
PAW double counting = 203039.95710570 -201668.68577460
entropy T*S EENTRO = 0.03785684
eigenvalues EBANDS = -30381.41746537
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.82054070 eV
energy without entropy = -2004.85839754 energy(sigma->0) = -2004.83315965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1518
total energy-change (2. order) :-0.3859057E-04 (-0.2782366E-06)
number of electron 1779.0000415 magnetization
augmentation part 346.2941075 magnetization
Broyden mixing:
rms(total) = 0.16750E-03 rms(broyden)= 0.16560E-03
rms(prec ) = 0.21592E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4903
8.5822 5.7273 2.9553 2.6813 2.1418 1.8424 1.3810 1.2094 1.2094 1.1028
0.7964 0.7964 0.8541 0.8541 0.7656 0.7656 0.2823 0.6382 0.6382 0.4804
0.4804 0.5967 0.5179 0.5179 0.4721 0.4577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -785260.06368641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.84108760
PAW double counting = 203039.96616096 -201668.69882902
entropy T*S EENTRO = 0.03785154
eigenvalues EBANDS = -30381.35305611
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.82057929 eV
energy without entropy = -2004.85843084 energy(sigma->0) = -2004.83319647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.4034454E-04 (-0.3294712E-06)
number of electron 1779.0000415 magnetization
augmentation part 346.2941109 magnetization
Broyden mixing:
rms(total) = 0.17472E-03 rms(broyden)= 0.17440E-03
rms(prec ) = 0.21785E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4937
8.6446 5.8445 3.0787 2.7959 2.1937 1.8798 1.4482 1.3180 1.3180 1.0975
0.9135 0.9135 0.8108 0.8108 0.7685 0.7685 0.2823 0.6524 0.6524 0.6536
0.4803 0.4803 0.5591 0.5185 0.5185 0.4735 0.4539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -785260.12375030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.84102440
PAW double counting = 203039.80740435 -201668.54901007
entropy T*S EENTRO = 0.03784776
eigenvalues EBANDS = -30381.28402792
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.82061964 eV
energy without entropy = -2004.85846740 energy(sigma->0) = -2004.83323556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1518
total energy-change (2. order) :-0.1729146E-04 (-0.1690129E-06)
number of electron 1779.0000415 magnetization
augmentation part 346.2941201 magnetization
Broyden mixing:
rms(total) = 0.10257E-03 rms(broyden)= 0.10250E-03
rms(prec ) = 0.13419E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
8.7009 5.9730 3.3116 2.8209 2.4082 1.7900 1.4611 1.4611 1.1159 1.1159
1.1927 0.8012 0.8012 0.8683 0.8683 0.8933 0.7175 0.7175 0.2823 0.6301
0.6301 0.4803 0.4803 0.5553 0.5180 0.5180 0.4691 0.4516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -785260.14777190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.84094337
PAW double counting = 203039.76716136 -201668.51272079
entropy T*S EENTRO = 0.03784787
eigenvalues EBANDS = -30381.25598899
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.82063693 eV
energy without entropy = -2004.85848480 energy(sigma->0) = -2004.83325289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1491
total energy-change (2. order) :-0.1011154E-04 (-0.1383385E-06)
number of electron 1779.0000415 magnetization
augmentation part 346.2940980 magnetization
Broyden mixing:
rms(total) = 0.13078E-03 rms(broyden)= 0.12977E-03
rms(prec ) = 0.15447E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5113
8.7467 6.1160 3.6681 2.8446 2.4448 1.8945 1.5332 1.5332 1.2596 1.2596
1.1071 0.9148 0.9148 0.8104 0.8104 0.2823 0.7682 0.7682 0.7739 0.6691
0.6691 0.4803 0.4803 0.5977 0.5175 0.5175 0.5318 0.4659 0.4490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -785260.17571209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.84084771
PAW double counting = 203039.79929957 -201668.54835092
entropy T*S EENTRO = 0.03785215
eigenvalues EBANDS = -30381.22447560
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.82064704 eV
energy without entropy = -2004.85849919 energy(sigma->0) = -2004.83326442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1383
total energy-change (2. order) :-0.4442991E-05 (-0.8274353E-07)
number of electron 1779.0000415 magnetization
augmentation part 346.2940980 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 621740.16785138
-Hartree energ DENC = -785260.18625490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.84073443
PAW double counting = 203039.79415245 -201668.54403526
entropy T*S EENTRO = 0.03785031
eigenvalues EBANDS = -30381.21299065
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.82065148 eV
energy without entropy = -2004.85850179 energy(sigma->0) = -2004.83326825
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0397 0.7215 0.9892 0.7089 0.6991 0.5201
(the norm of the test charge is 1.0000)
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16 -81.2804 17 -81.5585 18 -80.9574 19 -81.3678 20 -81.0001
21 -81.0260 22 -81.3939 23 -81.2875 24 -81.2014 25 -81.4833
26 -80.9572 27 -81.3592 28 -80.9825 29 -81.0275 30 -81.3882
31 -81.2872 32 -81.2661 33 -81.3990 34 -80.9637 35 -81.3452
36 -81.0593 37 -81.0257 38 -81.5174 39 -81.2882 40 -80.9003
41 -81.1303 42 -80.9577 43 -81.3709 44 -80.9894 45 -81.0394
46 -81.4056 47 -81.2896 48 -81.2590 49 -81.5125 50 -80.9571
51 -81.3497 52 -80.9975 53 -81.0251 54 -81.4016 55 -81.2867
56 -81.2141 57 -81.1735 58 -80.9602 59 -81.3904 60 -81.0223
61 -81.0430 62 -81.4973 63 -81.2897 64 -81.6412 65 -81.3944
66 -80.9570 67 -81.3885 68 -80.9906 69 -81.0357 70 -81.3812
71 -81.2894 72 -81.2703 73 -75.1706 74 -74.4675 75 -74.4688
76 -75.1723 77 -74.7961 78 -73.9693 79 -73.9599 80 -74.8181
81 -74.1944 82 -74.3601 83 -74.3804 84 -74.1921 85 -73.6496
86 -74.5163 87 -74.5049 88 -73.6492 89 -75.2273 90 -74.4659
91 -74.4699 92 -75.1091 93 -74.8253 94 -73.9490 95 -73.9632
96 -74.7997 97 -74.1885 98 -74.3450 99 -74.3886 100 -74.1903
101 -73.6506 102 -74.4577 103 -74.5295 104 -73.6514 105 -75.1596
106 -74.4700 107 -74.4674 108 -75.1766 109 -74.8239 110 -73.9896
111 -73.9376 112 -74.8268 113 -74.1895 114 -74.3503 115 -74.3758
116 -74.1919 117 -73.6500 118 -74.3367 119 -74.5470 120 -73.6519
121 -75.1845 122 -74.4662 123 -74.4679 124 -75.1973 125 -74.8034
126 -73.9630 127 -73.9551 128 -74.8187 129 -74.1889 130 -74.3497
131 -74.3570 132 -74.1888 133 -73.6505 134 -74.5174 135 -74.5101
136 -73.6499 137 -74.6686 138 -74.4692 139 -74.4675 140 -75.1688
141 -74.7048 142 -74.0314 143 -73.9293 144 -74.8158 145 -74.2076
146 -74.3618 147 -74.3443 148 -74.1940 149 -73.6529 150 -74.2317
151 -74.4405 152 -73.6518 153 -75.1600 154 -74.4680 155 -74.4705
156 -74.7353 157 -74.8265 158 -73.9644 159 -74.0111 160 -74.6990
161 -74.1927 162 -74.3774 163 -74.3442 164 -74.2114 165 -73.6515
166 -74.4419 167 -74.1864 168 -73.6531 169 -75.1936 170 -74.4669
171 -74.4674 172 -75.1927 173 -74.8277 174 -73.9794 175 -73.9498
176 -74.7952 177 -74.1883 178 -74.3763 179 -74.3603 180 -74.1929
181 -73.6490 182 -74.5020 183 -74.5389 184 -73.6498 185 -75.3163
186 -74.4669 187 -74.4704 188 -75.2067 189 -74.8245 190 -73.9914
191 -73.9712 192 -74.8395 193 -74.2033 194 -74.3956 195 -74.3767
196 -74.1907 197 -73.6516 198 -74.6642 199 -74.3628 200 -73.6491
201 -75.1538 202 -74.4664 203 -74.4682 204 -75.2683 205 -74.8003
206 -73.9627 207 -73.9714 208 -74.8325 209 -74.1916 210 -74.3748
211 -74.3969 212 -74.1969 213 -73.6519 214 -74.5547 215 -74.5620
216 -73.6508 217 -73.7909 218 -88.9757 219 -69.0341 220 -52.9986
221 -53.6486 222 -52.9462 223 -54.1879 224 -53.9743 225 -37.0372
226 -37.0223 227 -37.5157 228 -37.6934 229 -37.7466 230 -38.3401
231 -37.8906 232 -37.4185 233 -37.3062 234 -39.4194 235 -39.3962
236 -37.8435 237 -37.8746 238 -38.7027 239 -39.1338 240 -37.4018
E-fermi : -0.0753 XC(G=0): -6.4894 alpha+bet : -6.8242
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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272 -33.0028 2.00000
273 -33.0008 2.00000
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275 -32.9983 2.00000
276 -32.9978 2.00000
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280 -32.9399 2.00000
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283 -32.9340 2.00000
284 -32.9338 2.00000
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286 -32.9260 2.00000
287 -32.9250 2.00000
288 -32.9242 2.00000
289 -18.6697 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 3562.86108 3562.86108 3562.86108
Ewald 702436.94232701567.35634************ 139.65854 -11.80722 -53.46474
Hartree750939.71371750018.27295************ -7.19907 -8.52368 -78.28616
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -63.0073619 -73.8202813 -107.3894137 4.3652198 2.5137495 -1.0850762
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
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-----------------------------------------------------------------------------------------------
-.339E+01 0.439E+01 0.128E+03 0.179E-11 -.543E-12 -.219E-10 0.337E+01 -.433E+01 -.128E+03 0.138E-03 -.132E-04 0.315E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00122 2.25804 14.67813 0.015523 -0.001938 -0.073018
2.30079 4.56843 6.80916 0.003261 0.002780 -2.347345
13.82398 2.26776 11.44576 0.002381 -0.000463 -0.021078
2.30079 4.56843 9.75115 -0.007901 0.028447 -0.936238
13.83024 2.26254 8.28015 0.008816 -0.017857 1.392333
2.31223 4.57863 12.61782 0.034749 -0.027261 -0.063889
13.83024 2.26254 5.33816 -0.001887 -0.001531 3.320109
2.31470 4.57537 15.48518 0.055670 -0.056133 -0.089326
0.01506 6.84742 14.63446 0.200177 -0.203539 -0.240262
2.30079 9.18021 6.80916 -0.006171 -0.002876 -2.345915
13.82724 6.88048 11.44234 0.012815 -0.024195 -0.076754
2.30079 9.18021 9.75115 -0.032465 0.014673 -1.015941
13.83024 6.87432 8.28015 0.027292 -0.026200 1.371631
2.29090 9.18463 12.61823 0.070483 -0.006614 -0.065800
13.83024 6.87432 5.33816 -0.002103 -0.016871 3.330645
2.29625 9.18029 15.48455 0.124430 0.027665 -0.069348
13.80926 11.47212 14.67857 0.169353 0.182783 -0.037897
2.30079 13.79199 6.80916 -0.011209 -0.004012 -2.352524
13.81593 11.48923 11.45467 0.025334 0.038438 -0.045873
2.30079 13.79199 9.75115 -0.057733 0.036063 -1.007057
13.83024 11.48610 8.28015 0.026857 -0.006813 1.441225
2.27849 13.80487 12.61486 0.037455 -0.016558 -0.052946
13.83024 11.48610 5.33816 -0.001033 0.006748 3.330843
2.29077 13.78560 15.49029 0.053345 -0.036905 -0.055726
4.59677 2.25818 14.66642 0.009322 0.013334 -0.104217
6.91257 4.56843 6.80916 -0.006692 -0.001735 -2.352108
4.60196 2.26856 11.44572 0.012491 -0.003151 -0.006190
6.91257 4.56843 9.75115 -0.079586 0.053215 -0.982413
4.60668 2.26254 8.28015 0.022827 0.000959 1.410501
6.90637 4.57602 12.61709 -0.025376 0.019983 -0.044557
4.60668 2.26254 5.33816 0.003615 0.004143 3.332527
6.91061 4.55949 15.48698 -0.032526 0.047966 -0.056884
4.65098 6.91631 14.68940 0.148096 0.092452 -0.096042
6.91257 9.18021 6.80916 -0.003145 -0.004193 -2.380454
4.61716 6.89716 11.46219 0.025857 0.012971 0.006437
6.91257 9.18021 9.75115 -0.044500 0.035191 -0.385656
4.60668 6.87432 8.28015 -0.014478 -0.054110 1.474214
6.89977 9.17935 12.71372 -0.049226 0.002457 0.034098
4.60668 6.87432 5.33816 0.004026 -0.007970 3.331725
6.92126 9.20218 15.72430 -0.107964 0.019079 1.676111
4.55323 11.52986 14.59055 0.163079 -0.149959 0.094900
6.91257 13.79199 6.80916 0.006204 0.006078 -2.352046
4.60444 11.48491 11.43012 0.024349 -0.008391 0.037882
6.91257 13.79199 9.75115 -0.001862 0.026273 -1.006087
4.60668 11.48610 8.28015 -0.007956 0.016868 1.309738
6.90476 13.79721 12.61778 -0.037146 0.003184 -0.049073
4.60668 11.48610 5.33816 0.009139 0.003039 3.334051
6.90045 13.79340 15.49029 -0.058972 -0.010278 -0.138064
9.21355 2.25689 14.65851 -0.029604 0.030439 -0.088553
11.52435 4.56843 6.80916 0.004706 -0.003715 -2.348377
9.21132 2.26355 11.44614 -0.016988 0.014856 -0.016026
11.52435 4.56843 9.75115 -0.034518 0.016232 -1.061387
9.21846 2.26254 8.28015 0.008712 -0.007362 1.418289
11.52741 4.56156 12.61011 -0.001845 -0.024218 -0.075315
9.21846 2.26254 5.33816 0.001693 0.005994 3.333421
11.52824 4.55178 15.48193 -0.028169 -0.018042 -0.031426
9.26336 6.82588 14.59650 -0.307225 -0.049792 0.089687
11.52435 9.18021 6.80916 0.017916 0.006528 -2.366660
9.21356 6.89244 11.43411 -0.057427 -0.019707 0.000172
11.52435 9.18021 9.75115 -0.018126 0.046181 -0.861039
9.21846 6.87432 8.28015 0.019360 -0.071967 1.314400
11.52506 9.19330 12.64646 -0.010655 0.010955 -0.297085
9.21846 6.87432 5.33816 -0.005557 -0.009188 3.328683
11.50897 9.14482 15.55574 -0.095959 0.197070 -0.988754
9.16147 11.47466 14.65819 -0.312656 0.034607 -0.239861
11.52435 13.79199 6.80916 0.008608 -0.002955 -2.353156
9.19620 11.46666 11.45351 -0.047667 -0.000961 -0.059088
11.52435 13.79199 9.75115 -0.024234 0.014319 -0.948460
9.21846 11.48610 8.28015 0.025795 0.048256 1.412252
11.50605 13.78605 12.61674 -0.005449 0.020989 -0.085066
9.21846 11.48610 5.33816 -0.004117 0.004657 3.332829
11.51191 13.78954 15.48241 0.020491 0.032871 -0.073383
1.37619 3.63603 14.28094 -0.006956 0.027767 0.032393
3.60177 3.26745 6.80916 2.314243 -2.311301 -0.856854
0.99981 1.25764 6.80916 -2.310219 2.320797 -0.854846
3.22067 0.88420 14.27053 0.014412 0.013673 0.028048
1.39054 3.65504 11.30048 -0.003806 0.012606 0.025429
3.60177 3.26745 9.75115 1.753483 -1.756382 0.188237
0.99981 1.25764 9.75115 -1.754841 1.763639 0.163124
3.20484 0.87417 11.29574 0.005796 0.008595 0.021779
1.29588 3.56353 8.28015 1.804205 1.809995 0.175201
3.69570 3.17392 12.80118 -0.025181 0.005230 0.027500
0.90039 1.35407 12.80340 -0.014923 0.002540 0.030222
3.30570 0.96156 8.28015 -1.822786 -1.820025 0.175516
1.29588 3.56353 5.33816 -0.356940 -0.352232 -0.251634
3.61594 3.23965 15.87692 -0.006280 0.030817 0.037429
0.97471 1.27787 15.88898 -0.015847 0.018047 0.028529
3.30570 0.96156 5.33816 0.344657 0.348649 -0.250929
1.38015 8.24343 14.26674 -0.094281 -0.066721 0.030315
3.60177 7.87923 6.80916 2.316747 -2.310969 -0.862690
0.99981 5.86942 6.80916 -2.310767 2.304923 -0.853268
3.23401 5.49927 14.27371 -0.020709 -0.030229 0.040871
1.38673 8.26339 11.29041 -0.019973 -0.011648 0.037815
3.60177 7.87923 9.75115 1.790696 -1.729714 0.209743
0.99981 5.86942 9.75115 -1.743336 1.732644 0.171363
3.21757 5.48589 11.29670 0.003744 -0.014343 0.027644
1.29588 8.17531 8.28015 1.789819 1.802473 0.156722
3.69893 7.79349 12.80642 -0.045773 0.022555 0.007268
0.90702 5.96395 12.79561 -0.035502 0.021306 0.079089
3.30570 5.57334 8.28015 -1.817652 -1.802847 0.166060
1.29588 8.17531 5.33816 -0.354560 -0.344223 -0.256441
3.59669 7.87047 15.88971 -0.058190 0.034836 0.079608
0.98934 5.87068 15.87417 -0.087157 0.076620 -0.018161
3.30570 5.57334 5.33816 0.346718 0.361164 -0.252901
1.35957 12.85943 14.27264 -0.060253 -0.055021 0.029766
3.60177 12.49101 6.80916 2.323122 -2.311247 -0.846644
0.99981 10.48120 6.80916 -2.309768 2.308984 -0.860663
3.17844 10.12178 14.24916 -0.068976 -0.054006 0.035855
1.37694 12.88276 11.29415 -0.021887 -0.017351 0.022345
3.60177 12.49101 9.75115 1.775362 -1.770492 0.191396
0.99981 10.48120 9.75115 -1.753017 1.733006 0.168267
3.20911 10.09500 11.29447 -0.013026 -0.028583 0.037090
1.29588 12.78709 8.28015 1.805592 1.800159 0.165379
3.68316 12.40389 12.76955 -0.034143 0.012895 -0.021898
0.88888 10.56821 12.79720 -0.025530 0.003916 0.048807
3.30570 10.18512 8.28015 -1.791447 -1.791377 0.163925
1.29588 12.78709 5.33816 -0.355825 -0.361494 -0.254229
3.58264 12.50294 15.88846 -0.080045 0.093445 0.085951
0.97510 10.49313 15.88946 -0.073371 0.012462 0.007972
3.30570 10.18512 5.33816 0.348822 0.352410 -0.257858
5.97387 3.63082 14.27722 0.013374 0.005951 0.024800
8.21355 3.26745 6.80916 2.304282 -2.309535 -0.857765
5.61159 1.25764 6.80916 -2.305165 2.315689 -0.854798
7.83607 0.88832 14.27393 -0.001688 0.013959 0.033220
5.99349 3.65534 11.29287 0.022690 0.013771 0.025320
8.21355 3.26745 9.75115 1.762254 -1.770527 0.199367
5.61159 1.25764 9.75115 -1.755057 1.751105 0.174879
7.82551 0.86786 11.29226 -0.006460 0.013837 0.029510
5.90766 3.56353 8.28015 1.799205 1.799382 0.160010
8.30213 3.16571 12.79209 -0.000662 -0.008137 0.024225
5.51526 1.35699 12.79119 0.002128 -0.014841 0.026006
7.91748 0.96156 8.28015 -1.806749 -1.813912 0.164519
5.90766 3.56353 5.33816 -0.355202 -0.351648 -0.252237
8.22468 3.23435 15.87329 0.001859 0.006758 0.035828
5.58291 1.28112 15.87814 0.034379 -0.011773 0.053754
7.91748 0.96156 5.33816 0.353828 0.347174 -0.252563
5.97824 8.24413 14.37639 -0.130926 -0.162320 -0.123148
8.21355 7.87923 6.80916 2.306008 -2.308180 -0.852586
5.61159 5.86942 6.80916 -2.303822 2.304747 -0.862251
7.84787 5.44649 14.25379 0.000801 -0.002040 0.029568
6.00673 8.27557 11.33375 0.012445 -0.010051 -0.002005
8.21355 7.87923 9.75115 1.764922 -1.740632 0.282163
5.61159 5.86942 9.75115 -1.695342 1.747235 0.160095
7.82288 5.48305 11.29587 -0.005795 -0.007489 0.027402
5.90766 8.17531 8.28015 1.856324 1.866263 0.225042
8.31316 7.77669 12.80364 0.041099 0.004357 0.001524
5.52260 5.96946 12.81087 -0.002449 -0.021432 0.008823
7.91748 5.57334 8.28015 -1.781574 -1.775464 0.167175
5.90766 8.17531 5.33816 -0.352422 -0.339654 -0.251951
8.28836 7.78234 15.71224 0.325798 -0.231103 -0.242413
5.59797 5.86293 15.89026 0.022504 -0.056110 0.025404
7.91748 5.57334 5.33816 0.357574 0.362514 -0.255630
5.96920 12.89888 14.25365 0.065591 0.061028 0.041640
8.21355 12.49101 6.80916 2.309207 -2.311382 -0.852709
5.61159 10.48120 6.80916 -2.299334 2.308068 -0.855594
7.83167 10.11909 14.36705 0.234535 0.234852 -0.141274
5.99649 12.87960 11.29402 0.034154 0.013473 0.029229
8.21355 12.49101 9.75115 1.737365 -1.807691 0.213225
5.61159 10.48120 9.75115 -1.712416 1.716325 0.230494
7.81401 10.08217 11.33859 0.023870 0.012143 -0.001799
5.90766 12.78709 8.28015 1.787865 1.776651 0.167927
8.29892 12.39567 12.79962 0.018063 -0.014944 0.050045
5.50550 10.57914 12.79583 -0.005367 0.005200 -0.027803
7.91748 10.18512 8.28015 -1.844606 -1.855025 0.231944
5.90766 12.78709 5.33816 -0.358372 -0.363994 -0.255422
8.21160 12.51123 15.89330 0.058513 -0.011121 0.015316
5.50413 10.54216 15.70763 -0.287732 0.285877 -0.274662
7.91748 10.18512 5.33816 0.351194 0.346381 -0.254501
10.59341 3.62659 14.26336 -0.002503 0.015836 0.030125
12.82533 3.26745 6.80916 2.309380 -2.312860 -0.854024
10.22337 1.25764 6.80916 -2.317233 2.314830 -0.857833
12.45515 0.88459 14.28158 -0.014853 0.000436 0.027483
10.61427 3.64741 11.28973 -0.005078 0.014630 0.035315
12.82533 3.26745 9.75115 1.789480 -1.790613 0.208106
10.22337 1.25764 9.75115 -1.741716 1.728993 0.160102
12.43754 0.86695 11.29974 -0.014580 0.003702 0.033590
10.51944 3.56353 8.28015 1.817598 1.809973 0.166341
12.91858 3.17076 12.79608 0.012971 -0.001365 0.023316
10.12280 1.35175 12.79918 0.031664 -0.022748 0.036941
12.52926 0.96156 8.28015 -1.798591 -1.810201 0.172345
10.51944 3.56353 5.33816 -0.347006 -0.351396 -0.252091
12.84860 3.23542 15.88690 -0.007612 0.024749 0.028766
10.20323 1.27882 15.87218 0.018487 -0.017060 0.044752
12.52926 0.96156 5.33816 0.359006 0.349774 -0.251803
10.63319 8.23025 14.28325 0.321581 0.319917 0.265459
12.82533 7.87923 6.80916 2.302878 -2.310380 -0.855708
10.22337 5.86942 6.80916 -2.325871 2.312836 -0.844653
12.45807 5.47803 14.25975 0.054287 0.062896 0.034874
10.61450 8.27449 11.31167 0.033384 0.035760 0.074476
12.82533 7.87923 9.75115 1.735352 -1.755379 0.238857
10.22337 5.86942 9.75115 -1.756326 1.768228 0.170546
12.44222 5.47645 11.29190 0.003057 0.004839 0.032700
10.51944 8.17531 8.28015 1.813514 1.819193 0.203715
12.92624 7.78503 12.79181 -0.022838 0.052152 0.087459
10.13532 5.95314 12.76859 0.038225 0.005768 0.008776
12.52926 5.57334 8.28015 -1.796286 -1.797870 0.170621
10.51944 8.17531 5.33816 -0.348297 -0.346009 -0.254559
12.88197 7.83499 15.82374 -0.393295 0.328818 0.469924
10.24301 5.83695 15.89283 0.070362 0.005048 0.085440
12.52926 5.57334 5.33816 0.359661 0.360188 -0.253316
10.58732 12.88080 14.26504 -0.016449 -0.034668 0.041652
12.82533 12.49101 6.80916 2.303626 -2.303176 -0.860451
10.22337 10.48120 6.80916 -2.320991 2.309650 -0.857656
12.45489 10.10558 14.32668 -0.348401 -0.378446 0.265298
10.60531 12.87517 11.29589 -0.009757 -0.011402 0.034371
12.82533 12.49101 9.75115 1.730771 -1.760605 0.202776
10.22337 10.48120 9.75115 -1.774248 1.697793 0.218397
12.43310 10.09530 11.30324 -0.038238 -0.038701 0.076877
10.51944 12.78709 8.28015 1.802972 1.782282 0.166123
12.90933 12.39076 12.80897 0.008957 -0.031140 0.055088
10.12401 10.57164 12.80681 0.066752 -0.028760 0.077165
12.52926 10.18512 8.28015 -1.822415 -1.832527 0.190307
10.51944 12.78709 5.33816 -0.349224 -0.364315 -0.254369
12.83405 12.47777 15.88813 0.004070 -0.052663 0.005924
10.20289 10.53168 15.81778 0.399745 -0.393882 0.372134
12.52926 10.18512 5.33816 0.356945 0.347497 -0.254291
7.02242 9.28189 17.55996 -0.029993 0.178075 2.496986
6.43827 9.54509 19.64461 -0.839132 0.211277 -4.240166
10.25994 9.00303 18.60188 -6.881507 -0.457374 -4.783081
5.08189 8.33456 19.66557 0.847982 -0.767672 -0.380510
7.35063 9.30161 21.15983 2.185045 -0.649422 -1.027728
5.86993 11.29156 19.47436 1.821995 -1.722922 -0.558928
11.10118 10.04574 18.91122 -5.542712 0.940250 -3.659177
10.52999 7.70704 19.04466 -3.508795 2.195382 -3.411066
4.57267 8.37603 18.73945 -0.776569 -0.114323 -1.302450
5.40697 7.30691 19.83678 0.208234 -0.240973 -0.069126
4.39559 8.55902 20.42975 -1.173394 0.494106 1.403640
7.72302 8.29226 21.24924 0.497646 -0.569701 0.023243
8.14802 10.01122 21.20108 1.054984 0.519625 0.341648
6.74385 9.44620 21.98943 -1.675478 0.521298 1.660471
5.24238 11.49700 20.24359 -2.198217 0.755673 2.769661
6.63429 12.00416 19.48056 1.696777 1.220477 0.200616
5.37009 11.45609 18.58916 -1.410020 0.106127 -2.357738
11.22193 10.15110 19.83010 1.196329 0.634694 8.850426
11.90972 9.79185 18.51715 8.156884 -1.416022 -3.271093
10.84797 11.00459 18.59562 -1.036361 1.632647 -1.263768
9.85926 6.96850 18.80984 -2.531445 -1.446289 -0.741764
11.33747 7.36807 18.65994 6.322711 -2.419882 -2.678561
10.63284 7.77734 19.97564 0.983509 -0.067578 8.340929
9.35976 9.06687 17.85282 2.809367 0.341936 2.492830
-----------------------------------------------------------------------------------
total drift: -0.024307 0.064606 -0.118841
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2004.8206514835 eV
energy without entropy= -2004.8585017922 energy(sigma->0) = -2004.83326825
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.4 %
volume of typ 2: 5.0 %
volume of typ 3: 0.1 %
volume of typ 4: 0.0 %
volume of typ 5: 0.2 %
volume of typ 6: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 2.256 6.496 2.136 10.888
2 2.266 6.574 2.112 10.953
3 2.259 6.513 2.086 10.858
4 2.272 6.605 2.163 11.039
5 2.268 6.585 2.123 10.977
6 2.275 6.569 2.175 11.019
7 2.207 6.434 2.141 10.782
8 2.307 6.529 2.399 11.235
9 2.258 6.506 2.134 10.898
10 2.266 6.574 2.112 10.953
11 2.260 6.516 2.092 10.869
12 2.273 6.608 2.167 11.048
13 2.268 6.585 2.123 10.977
14 2.276 6.575 2.174 11.025
15 2.207 6.434 2.141 10.783
16 2.306 6.529 2.393 11.227
17 2.254 6.493 2.121 10.868
18 2.266 6.574 2.112 10.953
19 2.261 6.514 2.094 10.868
20 2.272 6.607 2.165 11.044
21 2.268 6.585 2.123 10.976
22 2.277 6.572 2.179 11.028
23 2.207 6.434 2.141 10.783
24 2.307 6.537 2.398 11.242
25 2.256 6.498 2.133 10.888
26 2.266 6.574 2.112 10.953
27 2.260 6.515 2.092 10.867
28 2.272 6.607 2.166 11.045
29 2.268 6.585 2.123 10.977
30 2.276 6.572 2.174 11.023
31 2.207 6.434 2.141 10.783
32 2.305 6.527 2.391 11.223
33 2.255 6.492 2.122 10.869
34 2.266 6.574 2.113 10.953
35 2.259 6.509 2.089 10.857
36 2.267 6.592 2.143 11.002
37 2.268 6.585 2.122 10.975
38 2.261 6.537 2.090 10.889
39 2.207 6.434 2.141 10.783
40 2.275 6.558 2.230 11.063
41 2.262 6.516 2.180 10.959
42 2.266 6.574 2.112 10.953
43 2.260 6.517 2.089 10.866
44 2.273 6.608 2.167 11.047
45 2.268 6.586 2.124 10.978
46 2.276 6.574 2.174 11.024
47 2.207 6.434 2.141 10.783
48 2.306 6.532 2.392 11.229
49 2.255 6.498 2.127 10.881
50 2.266 6.574 2.112 10.953
51 2.261 6.516 2.095 10.871
52 2.273 6.608 2.167 11.049
53 2.268 6.585 2.123 10.977
54 2.278 6.575 2.181 11.034
55 2.207 6.434 2.141 10.783
56 2.308 6.540 2.401 11.249
57 2.262 6.515 2.180 10.957
58 2.266 6.574 2.112 10.953
59 2.259 6.514 2.086 10.859
60 2.271 6.603 2.159 11.033
61 2.268 6.585 2.124 10.977
62 2.271 6.559 2.154 10.984
63 2.207 6.434 2.141 10.783
64 2.286 6.490 2.317 11.093
65 2.259 6.503 2.136 10.899
66 2.266 6.574 2.112 10.953
67 2.258 6.509 2.083 10.851
68 2.272 6.605 2.163 11.040
69 2.268 6.585 2.123 10.976
70 2.276 6.569 2.177 11.022
71 2.207 6.434 2.141 10.783
72 2.307 6.527 2.400 11.233
73 1.267 2.862 0.004 4.133
74 1.267 2.850 0.003 4.120
75 1.267 2.850 0.003 4.120
76 1.267 2.865 0.004 4.135
77 1.265 2.868 0.004 4.137
78 1.265 2.846 0.003 4.114
79 1.266 2.845 0.003 4.113
80 1.265 2.869 0.004 4.138
81 1.266 2.860 0.003 4.129
82 1.265 2.843 0.003 4.112
83 1.265 2.844 0.003 4.113
84 1.266 2.860 0.003 4.129
85 1.274 2.794 0.003 4.071
86 1.271 2.821 0.004 4.096
87 1.271 2.822 0.004 4.096
88 1.274 2.794 0.003 4.071
89 1.267 2.866 0.004 4.137
90 1.267 2.850 0.003 4.120
91 1.267 2.850 0.003 4.120
92 1.268 2.858 0.004 4.131
93 1.265 2.871 0.004 4.139
94 1.265 2.844 0.003 4.113
95 1.266 2.845 0.003 4.113
96 1.265 2.867 0.004 4.136
97 1.266 2.860 0.003 4.129
98 1.266 2.841 0.003 4.109
99 1.264 2.846 0.003 4.113
100 1.266 2.860 0.003 4.129
101 1.274 2.794 0.003 4.071
102 1.270 2.821 0.003 4.095
103 1.271 2.821 0.004 4.096
104 1.274 2.794 0.003 4.071
105 1.267 2.862 0.004 4.133
106 1.267 2.850 0.003 4.120
107 1.267 2.850 0.003 4.120
108 1.267 2.868 0.004 4.139
109 1.265 2.869 0.004 4.138
110 1.265 2.846 0.003 4.114
111 1.266 2.844 0.003 4.112
112 1.265 2.870 0.004 4.139
113 1.266 2.860 0.003 4.129
114 1.264 2.849 0.003 4.116
115 1.265 2.842 0.003 4.111
116 1.266 2.860 0.003 4.129
117 1.274 2.794 0.003 4.071
118 1.270 2.822 0.004 4.096
119 1.270 2.820 0.003 4.094
120 1.274 2.794 0.003 4.071
121 1.267 2.863 0.004 4.135
122 1.267 2.850 0.003 4.120
123 1.267 2.850 0.003 4.120
124 1.267 2.865 0.004 4.136
125 1.265 2.870 0.004 4.138
126 1.265 2.845 0.003 4.114
127 1.266 2.845 0.003 4.113
128 1.265 2.870 0.004 4.139
129 1.266 2.860 0.003 4.129
130 1.266 2.842 0.003 4.111
131 1.265 2.843 0.003 4.111
132 1.266 2.860 0.003 4.129
133 1.274 2.794 0.003 4.071
134 1.271 2.821 0.004 4.095
135 1.271 2.821 0.004 4.096
136 1.274 2.794 0.003 4.071
137 1.264 2.861 0.003 4.128
138 1.267 2.851 0.003 4.120
139 1.267 2.850 0.003 4.120
140 1.267 2.867 0.004 4.139
141 1.264 2.865 0.003 4.133
142 1.265 2.846 0.003 4.115
143 1.266 2.843 0.003 4.112
144 1.265 2.869 0.004 4.138
145 1.266 2.860 0.003 4.129
146 1.265 2.841 0.003 4.109
147 1.265 2.841 0.003 4.110
148 1.266 2.860 0.003 4.129
149 1.274 2.794 0.003 4.071
150 1.276 2.826 0.004 4.106
151 1.270 2.820 0.003 4.094
152 1.274 2.794 0.003 4.071
153 1.267 2.867 0.004 4.138
154 1.267 2.850 0.003 4.120
155 1.267 2.850 0.003 4.120
156 1.264 2.864 0.003 4.131
157 1.265 2.870 0.004 4.139
158 1.265 2.845 0.003 4.113
159 1.265 2.845 0.003 4.114
160 1.264 2.864 0.003 4.132
161 1.266 2.860 0.003 4.129
162 1.265 2.844 0.003 4.112
163 1.265 2.842 0.003 4.110
164 1.266 2.860 0.003 4.129
165 1.274 2.794 0.003 4.071
166 1.270 2.821 0.004 4.095
167 1.276 2.827 0.004 4.107
168 1.274 2.794 0.003 4.071
169 1.267 2.864 0.004 4.136
170 1.267 2.850 0.003 4.120
171 1.267 2.850 0.003 4.120
172 1.267 2.862 0.004 4.134
173 1.265 2.870 0.004 4.139
174 1.265 2.846 0.003 4.114
175 1.266 2.845 0.003 4.113
176 1.265 2.868 0.004 4.137
177 1.266 2.860 0.003 4.129
178 1.266 2.843 0.003 4.112
179 1.265 2.844 0.003 4.112
180 1.266 2.860 0.003 4.129
181 1.274 2.794 0.003 4.071
182 1.271 2.821 0.004 4.096
183 1.271 2.821 0.004 4.095
184 1.274 2.794 0.003 4.071
185 1.268 2.862 0.004 4.134
186 1.267 2.850 0.003 4.120
187 1.267 2.850 0.003 4.120
188 1.267 2.866 0.004 4.137
189 1.265 2.867 0.004 4.136
190 1.265 2.846 0.003 4.114
191 1.266 2.845 0.003 4.113
192 1.265 2.870 0.004 4.139
193 1.266 2.861 0.003 4.129
194 1.265 2.842 0.003 4.111
195 1.264 2.850 0.003 4.117
196 1.266 2.860 0.003 4.129
197 1.274 2.794 0.003 4.071
198 1.271 2.825 0.004 4.099
199 1.269 2.822 0.003 4.095
200 1.274 2.794 0.003 4.071
201 1.268 2.861 0.005 4.133
202 1.267 2.850 0.003 4.120
203 1.267 2.850 0.003 4.120
204 1.266 2.859 0.004 4.129
205 1.266 2.866 0.004 4.136
206 1.265 2.845 0.003 4.114
207 1.266 2.844 0.003 4.113
208 1.265 2.869 0.004 4.138
209 1.266 2.860 0.003 4.129
210 1.265 2.842 0.003 4.110
211 1.265 2.842 0.003 4.110
212 1.266 2.860 0.003 4.129
213 1.274 2.794 0.003 4.071
214 1.270 2.820 0.003 4.094
215 1.271 2.826 0.004 4.101
216 1.274 2.794 0.003 4.071
217 1.266 2.773 0.002 4.042
218 0.710 0.922 0.183 1.815
219 0.944 2.226 0.028 3.199
220 0.682 1.565 0.019 2.266
221 0.685 1.581 0.020 2.285
222 0.690 1.608 0.022 2.320
223 0.712 1.726 0.053 2.491
224 0.709 1.708 0.050 2.467
225 0.169 0.003 0.000 0.172
226 0.163 0.002 0.000 0.165
227 0.172 0.003 0.000 0.175
228 0.165 0.002 0.000 0.168
229 0.168 0.002 0.000 0.171
230 0.173 0.003 0.000 0.176
231 0.181 0.003 0.000 0.185
232 0.173 0.003 0.000 0.176
233 0.176 0.003 0.000 0.179
234 0.211 0.004 0.000 0.215
235 0.211 0.004 0.000 0.216
236 0.176 0.003 0.000 0.179
237 0.181 0.003 0.000 0.184
238 0.203 0.004 0.000 0.207
239 0.209 0.004 0.000 0.213
240 0.124 0.002 0.000 0.126
--------------------------------------------------
tot 354.71 894.40 156.59 1405.70
total amount of memory used by VASP MPI-rank0 809778. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 40169. kBytes
fftplans : 58450. kBytes
grid : 171640. kBytes
one-center: 3732. kBytes
wavefun : 505787. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 3200.825
User time (sec): 2764.108
System time (sec): 436.718
Elapsed time (sec): 3202.265
Maximum memory used (kb): 1421572.
Average memory used (kb): N/A
Minor page faults: 830052
Major page faults: 0
Voluntary context switches: 37657