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 2024.06.26 23:54:48
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 0.77 0.32 0.99
NPAR = 3
POTCAR: PAW_PBE Ti_sv 26Sep2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Cl 06Sep2000
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 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
POTCAR: PAW_PBE Cl 06Sep2000
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
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 1.30 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
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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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 C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 6 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (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 0.004 0.164 0.591- 87 1.83 182 1.84 172 1.99 73 1.99 83 2.28 178 2.29 3 3.23 24 3.35
56 3.36 72 3.37 8 3.38
2 0.170 0.332 0.274- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.005 0.163 0.461- 83 1.85 178 1.88 176 1.97 77 1.98 79 2.19 174 2.24 5 3.17 1 3.23
22 3.45 54 3.45 70 3.48
4 0.170 0.332 0.392- 78 1.84 95 1.84 77 2.01 96 2.01 100 2.05 81 2.05 6 2.87 2 2.94
5 0.003 0.165 0.333- 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 0.172 0.331 0.508- 96 1.84 77 1.85 82 1.97 99 2.00 92 2.11 73 2.12 8 2.87 4 2.87
27 3.44 35 3.47
7 0.003 0.165 0.214- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.172 0.331 0.624- 92 1.78 73 1.79 103 1.89 86 1.90 6 2.87 9 3.30 25 3.33 1 3.38
33 3.41
9 0.009 0.492 0.588- 198 1.82 103 1.85 89 1.99 188 1.99 99 2.16 194 2.30 11 3.18 8 3.30
56 3.38 16 3.38 64 3.42
10 0.170 0.665 0.274- 90 1.84 107 1.84 101 2.05 120 2.05 97 2.05 116 2.05 12 2.94
11 0.003 0.498 0.460- 194 1.86 99 1.88 93 1.97 192 1.98 95 2.19 190 2.20 13 3.15 9 3.18
14 3.47 62 3.47 54 3.47
12 0.170 0.665 0.392- 94 1.84 111 1.84 112 2.01 93 2.01 97 2.05 116 2.05 14 2.87 10 2.94
13 0.003 0.498 0.333- 97 1.84 196 1.84 190 2.05 95 2.05 186 2.05 91 2.05 15 2.94 11 3.15
14 0.172 0.662 0.508- 112 1.85 93 1.86 98 1.94 115 2.02 108 2.07 89 2.10 16 2.87 12 2.87
35 3.46 11 3.47 43 3.47 19 3.47
15 0.003 0.498 0.214- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.170 0.665 0.624- 108 1.79 89 1.79 102 1.89 119 1.90 14 2.87 33 3.36 17 3.36 41 3.37
9 3.38
17 0.002 0.831 0.591- 214 1.84 119 1.85 204 1.95 105 2.01 210 2.26 115 2.30 19 3.22 72 3.35
16 3.36 64 3.37 24 3.38
18 0.170 0.998 0.274- 75 1.84 106 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.004 0.828 0.461- 115 1.83 210 1.89 208 1.97 109 1.99 111 2.19 206 2.25 21 3.18 17 3.22
70 3.46 62 3.47 22 3.47 14 3.47
20 0.170 0.998 0.392- 79 1.84 110 1.84 80 2.01 109 2.01 84 2.05 113 2.05 22 2.86 18 2.94
21 0.003 0.832 0.333- 113 1.84 212 1.84 206 2.05 111 2.05 202 2.05 107 2.05 23 2.94 19 3.18
22 0.170 0.997 0.508- 109 1.84 80 1.86 114 1.96 83 1.99 105 2.10 76 2.12 20 2.86 24 2.87
3 3.45 19 3.47
23 0.003 0.832 0.214- 117 1.84 216 1.84 202 2.05 107 2.05 21 2.94
24 0.170 0.998 0.624- 105 1.79 76 1.80 118 1.86 87 1.91 22 2.87 41 3.32 1 3.35 25 3.37
17 3.38
25 0.336 0.165 0.590- 86 1.83 135 1.85 121 1.98 76 1.98 82 2.25 131 2.28 27 3.23 8 3.33
48 3.34 24 3.37 32 3.38
26 0.503 0.332 0.274- 139 1.84 122 1.84 152 2.05 133 2.05 148 2.05 129 2.05 28 2.94
27 0.336 0.165 0.460- 82 1.87 131 1.87 125 1.97 80 1.98 78 2.20 127 2.20 29 3.15 25 3.23
6 3.44 46 3.45 30 3.48
28 0.503 0.332 0.392- 143 1.84 126 1.84 125 2.01 144 2.01 148 2.05 129 2.05 30 2.87 26 2.94
29 0.336 0.165 0.333- 84 1.84 129 1.84 127 2.05 78 2.05 123 2.05 74 2.05 31 2.94 27 3.15
30 0.506 0.329 0.508- 144 1.85 125 1.86 130 1.95 147 2.01 140 2.07 121 2.12 32 2.87 28 2.87
35 3.46 51 3.47 27 3.48 59 3.48
31 0.336 0.165 0.214- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.504 0.332 0.624- 140 1.78 121 1.79 151 1.89 134 1.91 30 2.87 49 3.36 33 3.36 25 3.38
57 3.39
33 0.340 0.502 0.591- 151 1.86 102 1.86 137 1.90 92 2.06 98 2.27 147 2.29 35 3.23 16 3.36
32 3.36 40 3.40 8 3.41
34 0.503 0.665 0.274- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.340 0.497 0.461- 147 1.84 98 1.89 141 1.96 96 1.99 143 2.18 94 2.25 37 3.17 33 3.23
38 3.45 30 3.46 14 3.46 6 3.47
36 0.503 0.665 0.392- 142 1.84 159 1.84 141 2.03 160 2.04 145 2.05 164 2.05 34 2.94 38 2.97
37 0.336 0.498 0.333- 145 1.84 100 1.84 94 2.05 143 2.05 90 2.05 139 2.05 39 2.94 35 3.17
38 0.503 0.661 0.512- 141 1.87 160 1.91 146 1.95 163 2.01 137 2.08 156 2.12 36 2.97 40 3.01
35 3.45
39 0.336 0.498 0.214- 149 1.84 104 1.84 90 2.05 139 2.05 37 2.94
40 0.506 0.667 0.634- 217 1.82 156 1.87 137 1.94 150 1.95 167 1.96 38 3.01 65 3.38 33 3.40
41 0.333 0.834 0.588- 167 1.76 118 1.89 108 2.00 153 2.01 114 2.20 163 2.25 43 3.16 24 3.32
16 3.37 48 3.39
42 0.503 0.998 0.274- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.338 0.829 0.460- 163 1.84 114 1.89 112 1.97 157 1.98 159 2.17 110 2.23 45 3.15 41 3.16
14 3.47 46 3.48
44 0.503 0.998 0.392- 127 1.84 158 1.84 128 2.01 157 2.01 132 2.05 161 2.05 46 2.86 42 2.94
45 0.336 0.832 0.333- 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 0.502 1.000 0.508- 157 1.85 128 1.85 131 1.95 162 2.03 153 2.09 124 2.11 44 2.86 48 2.87
27 3.45 51 3.46 43 3.48
47 0.336 0.832 0.214- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.501 0.999 0.624- 153 1.78 124 1.79 135 1.88 166 1.90 46 2.87 65 3.29 25 3.34 49 3.37
41 3.39
49 0.670 0.165 0.591- 134 1.84 183 1.85 169 1.98 124 1.99 130 2.26 179 2.27 51 3.21 72 3.36
32 3.36 56 3.36 48 3.37
50 0.836 0.332 0.274- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.673 0.162 0.461- 179 1.84 130 1.88 173 1.97 128 1.98 175 2.18 126 2.25 53 3.17 49 3.21
54 3.46 46 3.46 70 3.46 30 3.47
52 0.836 0.332 0.392- 191 1.84 174 1.84 173 2.01 192 2.01 177 2.05 196 2.05 54 2.86 50 2.94
53 0.670 0.165 0.333- 132 1.84 177 1.84 175 2.05 126 2.05 171 2.05 122 2.05 55 2.94 51 3.17
54 0.839 0.329 0.508- 192 1.85 173 1.85 178 1.94 195 2.01 188 2.09 169 2.11 52 2.86 56 2.88
3 3.45 51 3.46 11 3.47
55 0.670 0.165 0.214- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94
56 0.837 0.331 0.624- 188 1.80 169 1.80 199 1.86 182 1.91 54 2.88 57 3.33 1 3.36 49 3.36
9 3.38
57 0.675 0.496 0.588- 150 1.76 199 1.89 185 1.98 140 2.03 195 2.21 146 2.25 59 3.17 56 3.33
32 3.39 64 3.39
58 0.836 0.665 0.274- 186 1.84 203 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.672 0.498 0.460- 195 1.85 146 1.88 189 1.97 144 1.99 191 2.19 142 2.22 61 3.16 57 3.17
30 3.48 62 3.48
60 0.836 0.665 0.392- 190 1.84 207 1.84 208 2.02 189 2.02 193 2.05 212 2.05 62 2.93 58 2.94
61 0.670 0.498 0.333- 193 1.84 148 1.84 142 2.05 191 2.05 138 2.05 187 2.05 63 2.94 59 3.16
62 0.838 0.664 0.510- 189 1.87 208 1.87 194 1.96 211 2.00 185 2.09 204 2.12 60 2.93 64 2.95
67 3.47 19 3.47 11 3.47 59 3.48
63 0.670 0.498 0.214- 197 1.84 152 1.84 138 2.05 187 2.05 61 2.94
64 0.842 0.659 0.629- 185 1.82 204 1.83 198 1.86 215 2.04 62 2.95 17 3.37 57 3.39 9 3.42
65 0.660 0.836 0.586- 166 1.83 156 1.91 215 1.97 201 2.04 162 2.06 211 2.25 67 3.13 48 3.29
40 3.38 72 3.44
66 0.836 0.998 0.274- 171 1.84 202 1.84 184 2.05 213 2.05 180 2.05 209 2.05 68 2.94
67 0.670 0.827 0.460- 211 1.85 162 1.93 160 1.94 205 2.01 207 2.15 158 2.23 65 3.13 69 3.14
62 3.47
68 0.836 0.998 0.392- 175 1.84 206 1.84 176 2.01 205 2.02 180 2.05 209 2.05 70 2.87 66 2.94
69 0.670 0.832 0.333- 209 1.84 164 1.84 207 2.05 158 2.05 203 2.05 154 2.05 71 2.94 67 3.14
70 0.838 0.995 0.508- 205 1.84 176 1.86 210 1.94 179 2.02 201 2.08 172 2.14 68 2.87 72 2.87
19 3.46 51 3.46 3 3.48
71 0.670 0.832 0.214- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.836 0.998 0.624- 201 1.78 172 1.79 214 1.90 183 1.90 70 2.87 17 3.35 49 3.36 1 3.37
65 3.44
73 0.104 0.264 0.575- 8 1.79 1 1.99 6 2.12
74 0.264 0.238 0.274- 2 1.84 31 2.05 29 2.05
75 0.076 0.092 0.274- 18 1.84 7 2.05 5 2.05
76 0.237 0.065 0.575- 24 1.80 25 1.98 22 2.12
77 0.104 0.265 0.455- 6 1.85 3 1.98 4 2.01
78 0.264 0.238 0.392- 4 1.84 29 2.05 27 2.20
79 0.076 0.092 0.392- 20 1.84 5 2.05 3 2.19
80 0.235 0.065 0.455- 22 1.86 27 1.98 20 2.01
81 0.097 0.259 0.333- 5 1.84 4 2.05 2 2.05
82 0.271 0.230 0.515- 27 1.87 6 1.97 25 2.25
83 0.069 0.099 0.515- 3 1.85 22 1.99 1 2.28
84 0.242 0.071 0.333- 29 1.84 20 2.05 18 2.05
85 0.097 0.259 0.214- 7 1.84 2 2.05
86 0.266 0.235 0.640- 25 1.83 8 1.90
87 0.075 0.094 0.640- 1 1.83 24 1.91
88 0.242 0.071 0.214- 31 1.84 18 2.05
89 0.105 0.596 0.574- 16 1.79 9 1.99 14 2.10
90 0.264 0.571 0.274- 10 1.84 39 2.05 37 2.05
91 0.076 0.426 0.274- 2 1.84 15 2.05 13 2.05
92 0.238 0.398 0.575- 8 1.78 33 2.06 6 2.11
93 0.104 0.598 0.454- 14 1.86 11 1.97 12 2.01
94 0.264 0.571 0.392- 12 1.84 37 2.05 35 2.25
95 0.076 0.426 0.392- 4 1.84 13 2.05 11 2.19
96 0.236 0.397 0.455- 6 1.84 35 1.99 4 2.01
97 0.097 0.592 0.333- 13 1.84 12 2.05 10 2.05
98 0.272 0.564 0.515- 35 1.89 14 1.94 33 2.27
99 0.069 0.432 0.515- 11 1.88 6 2.00 9 2.16
100 0.242 0.404 0.333- 37 1.84 4 2.05 2 2.05
101 0.097 0.592 0.214- 15 1.84 10 2.05
102 0.265 0.570 0.640- 33 1.86 16 1.89
103 0.077 0.424 0.640- 9 1.85 8 1.89
104 0.242 0.404 0.214- 39 1.84 2 2.05
105 0.103 0.931 0.575- 24 1.79 17 2.01 22 2.10
106 0.264 0.904 0.274- 18 1.84 47 2.05 45 2.05
107 0.076 0.759 0.274- 10 1.84 23 2.05 21 2.05
108 0.233 0.732 0.574- 16 1.79 41 2.00 14 2.07
109 0.103 0.932 0.455- 22 1.84 19 1.99 20 2.01
110 0.264 0.904 0.392- 20 1.84 45 2.05 43 2.23
111 0.076 0.759 0.392- 12 1.84 21 2.05 19 2.19
112 0.236 0.731 0.454- 14 1.85 43 1.97 12 2.01
113 0.097 0.926 0.333- 21 1.84 20 2.05 18 2.05
114 0.270 0.897 0.514- 43 1.89 22 1.96 41 2.20
115 0.068 0.764 0.515- 19 1.83 14 2.02 17 2.30
116 0.242 0.738 0.333- 45 1.84 12 2.05 10 2.05
117 0.097 0.926 0.214- 23 1.84 18 2.05
118 0.263 0.905 0.640- 24 1.86 41 1.89
119 0.075 0.760 0.640- 17 1.85 16 1.90
120 0.242 0.738 0.214- 47 1.84 10 2.05
121 0.436 0.264 0.575- 32 1.79 25 1.98 30 2.12
122 0.597 0.238 0.274- 26 1.84 55 2.05 53 2.05
123 0.409 0.092 0.274- 42 1.84 31 2.05 29 2.05
124 0.570 0.066 0.575- 48 1.79 49 1.99 46 2.11
125 0.437 0.265 0.454- 30 1.86 27 1.97 28 2.01
126 0.597 0.238 0.392- 28 1.84 53 2.05 51 2.25
127 0.409 0.092 0.392- 44 1.84 29 2.05 27 2.20
128 0.570 0.064 0.455- 46 1.85 51 1.98 44 2.01
129 0.430 0.259 0.333- 29 1.84 28 2.05 26 2.05
130 0.604 0.229 0.515- 51 1.88 30 1.95 49 2.26
131 0.403 0.099 0.515- 27 1.87 46 1.95 25 2.28
132 0.576 0.071 0.333- 53 1.84 44 2.05 42 2.05
133 0.430 0.259 0.214- 31 1.84 26 2.05
134 0.599 0.235 0.639- 49 1.84 32 1.91
135 0.407 0.094 0.640- 25 1.85 48 1.88
136 0.576 0.071 0.214- 55 1.84 42 2.05
137 0.436 0.598 0.578- 33 1.90 40 1.94 38 2.08
138 0.597 0.571 0.274- 34 1.84 63 2.05 61 2.05
139 0.409 0.426 0.274- 26 1.84 39 2.05 37 2.05
140 0.572 0.395 0.574- 32 1.78 57 2.03 30 2.07
141 0.438 0.599 0.456- 38 1.87 35 1.96 36 2.03
142 0.597 0.571 0.392- 36 1.84 61 2.05 59 2.22
143 0.409 0.426 0.392- 28 1.84 37 2.05 35 2.18
144 0.570 0.397 0.455- 30 1.85 59 1.99 28 2.01
145 0.430 0.592 0.333- 37 1.84 36 2.05 34 2.05
146 0.605 0.564 0.515- 59 1.88 38 1.95 57 2.25
147 0.404 0.432 0.515- 35 1.84 30 2.01 33 2.29
148 0.576 0.404 0.333- 61 1.84 28 2.05 26 2.05
149 0.430 0.592 0.214- 39 1.84 34 2.05
150 0.600 0.563 0.632- 57 1.76 40 1.95
151 0.409 0.425 0.640- 33 1.86 32 1.89
152 0.576 0.404 0.214- 63 1.84 26 2.05
153 0.435 0.934 0.574- 48 1.78 41 2.01 46 2.09
154 0.597 0.904 0.274- 42 1.84 71 2.05 69 2.05
155 0.409 0.759 0.274- 34 1.84 47 2.05 45 2.05
156 0.570 0.733 0.578- 40 1.87 65 1.91 38 2.12
157 0.438 0.932 0.455- 46 1.85 43 1.98 44 2.01
158 0.597 0.904 0.392- 44 1.84 69 2.05 67 2.23
159 0.409 0.759 0.392- 36 1.84 45 2.05 43 2.17
160 0.569 0.730 0.456- 38 1.91 67 1.94 36 2.04
161 0.430 0.926 0.333- 45 1.84 44 2.05 42 2.05
162 0.604 0.897 0.516- 67 1.93 46 2.03 65 2.06
163 0.402 0.766 0.515- 43 1.84 38 2.01 41 2.25
164 0.576 0.738 0.333- 69 1.84 36 2.05 34 2.05
165 0.430 0.926 0.214- 47 1.84 42 2.05
166 0.598 0.905 0.638- 65 1.83 48 1.90
167 0.401 0.762 0.632- 41 1.76 40 1.96
168 0.576 0.738 0.214- 71 1.84 34 2.05
169 0.770 0.263 0.575- 56 1.80 49 1.98 54 2.11
170 0.930 0.238 0.274- 50 1.84 7 2.05 5 2.05
171 0.742 0.092 0.274- 66 1.84 55 2.05 53 2.05
172 0.904 0.065 0.575- 72 1.79 1 1.99 70 2.14
173 0.771 0.265 0.454- 54 1.85 51 1.97 52 2.01
174 0.930 0.238 0.392- 52 1.84 5 2.05 3 2.24
175 0.742 0.092 0.392- 68 1.84 53 2.05 51 2.18
176 0.903 0.064 0.455- 70 1.86 3 1.97 68 2.01
177 0.764 0.259 0.333- 53 1.84 52 2.05 50 2.05
178 0.938 0.230 0.515- 3 1.88 54 1.94 1 2.29
179 0.736 0.098 0.515- 51 1.84 70 2.02 49 2.27
180 0.909 0.071 0.333- 5 1.84 68 2.05 66 2.05
181 0.764 0.259 0.214- 55 1.84 50 2.05
182 0.933 0.235 0.640- 1 1.84 56 1.91
183 0.741 0.093 0.639- 49 1.85 72 1.90
184 0.909 0.071 0.214- 7 1.84 66 2.05
185 0.773 0.597 0.577- 64 1.82 57 1.98 62 2.09
186 0.930 0.571 0.274- 58 1.84 15 2.05 13 2.05
187 0.742 0.426 0.274- 50 1.84 63 2.05 61 2.05
188 0.905 0.396 0.574- 56 1.80 9 1.99 54 2.09
189 0.771 0.600 0.456- 62 1.87 59 1.97 60 2.02
190 0.930 0.571 0.392- 60 1.84 13 2.05 11 2.20
191 0.742 0.426 0.392- 52 1.84 61 2.05 59 2.19
192 0.903 0.397 0.454- 54 1.85 11 1.98 52 2.01
193 0.764 0.592 0.333- 61 1.84 60 2.05 58 2.05
194 0.938 0.564 0.514- 11 1.86 62 1.96 9 2.30
195 0.737 0.432 0.514- 59 1.85 54 2.01 57 2.21
196 0.909 0.404 0.333- 13 1.84 52 2.05 50 2.05
197 0.764 0.592 0.214- 63 1.84 58 2.05
198 0.938 0.565 0.635- 9 1.82 64 1.86
199 0.744 0.423 0.640- 56 1.86 57 1.89
200 0.909 0.404 0.214- 15 1.84 50 2.05
201 0.770 0.932 0.574- 72 1.78 65 2.04 70 2.08
202 0.930 0.904 0.274- 66 1.84 23 2.05 21 2.05
203 0.742 0.759 0.274- 58 1.84 71 2.05 69 2.05
204 0.903 0.732 0.578- 64 1.83 17 1.95 62 2.12
205 0.770 0.932 0.455- 70 1.84 67 2.01 68 2.02
206 0.930 0.904 0.392- 68 1.84 21 2.05 19 2.25
207 0.742 0.759 0.392- 60 1.84 69 2.05 67 2.15
208 0.902 0.731 0.455- 62 1.87 19 1.97 60 2.02
209 0.764 0.926 0.333- 69 1.84 68 2.05 66 2.05
210 0.937 0.896 0.516- 19 1.89 70 1.94 17 2.26
211 0.735 0.765 0.515- 67 1.85 62 2.00 65 2.25
212 0.909 0.738 0.333- 21 1.84 60 2.05 58 2.05
213 0.764 0.926 0.214- 71 1.84 66 2.05
214 0.933 0.904 0.640- 17 1.84 72 1.90
215 0.740 0.765 0.638- 65 1.97 64 2.04
216 0.909 0.738 0.214- 23 1.84 58 2.05
217 0.518 0.681 0.706- 40 1.82
218 0.468 0.673 0.792- 220 1.73 221 1.80 219 1.84
219 0.404 0.557 0.787- 224 1.02 222 1.03 223 1.07 218 1.84
220 0.536 0.680 0.851- 227 1.01 225 1.05 226 1.08 218 1.73
221 0.394 0.779 0.788- 228 1.04 230 1.04 229 1.09 218 1.80
222 0.369 0.550 0.751- 219 1.03
223 0.450 0.494 0.790- 219 1.07
224 0.354 0.553 0.817- 219 1.02
225 0.584 0.621 0.851- 220 1.05
226 0.574 0.748 0.854- 220 1.08
227 0.493 0.675 0.883- 220 1.01
228 0.338 0.775 0.816- 221 1.04
229 0.433 0.846 0.797- 221 1.09
230 0.364 0.783 0.750- 221 1.04
231 0.667 0.729 0.690-
232 0.762 0.653 0.757-
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)
0.003992800 0.164430910 0.591337710
0.169602850 0.331773920 0.273561520
0.004710860 0.162786850 0.460774620
0.169602850 0.331773920 0.392343610
0.002936180 0.165107250 0.332952570
0.171680270 0.331045770 0.508066970
0.002936180 0.165107250 0.214170480
0.172481270 0.331374640 0.623777080
0.008633580 0.492424760 0.588157310
0.169602850 0.665107250 0.273561520
0.003405020 0.498414530 0.459991850
0.169602850 0.665107250 0.392343610
0.002936180 0.498440590 0.332952570
0.172414420 0.662226470 0.508165590
0.002936180 0.498440590 0.214170480
0.169512010 0.664676950 0.623849080
0.001600770 0.830584010 0.591289400
0.169602850 0.998440590 0.273561520
0.004488170 0.828370470 0.461128080
0.169602850 0.998440590 0.392343610
0.002936180 0.831773920 0.332952570
0.170213960 0.996650130 0.507916450
0.002936180 0.831773920 0.214170480
0.169535870 0.997583830 0.623953290
0.336041790 0.164942610 0.590377600
0.502936180 0.331773920 0.273561520
0.336240890 0.165250490 0.460022260
0.502936180 0.331773920 0.392343610
0.336269510 0.165107250 0.332952570
0.505920180 0.329277900 0.508095350
0.336269510 0.165107250 0.214170480
0.503851430 0.331806440 0.623770830
0.340410670 0.502071620 0.591304530
0.502936180 0.665107250 0.273561520
0.340095510 0.496706620 0.461118660
0.502936180 0.665107250 0.392343610
0.336269510 0.498440590 0.332952570
0.503327130 0.661327190 0.512258730
0.336269510 0.498440590 0.214170480
0.506000220 0.667299340 0.633774720
0.332533540 0.834145270 0.587610880
0.502936180 0.998440590 0.273561520
0.338450520 0.829193810 0.460112670
0.502936180 0.998440590 0.392343610
0.336269510 0.831773920 0.332952570
0.501833160 0.999825120 0.507932010
0.336269510 0.831773920 0.214170480
0.501257250 0.999484520 0.623902910
0.670068700 0.164835560 0.590561470
0.836269510 0.331773920 0.273561520
0.672572370 0.162378410 0.460817510
0.836269510 0.331773920 0.392343610
0.669602850 0.165107250 0.332952570
0.839153350 0.329015120 0.507959770
0.669602850 0.165107250 0.214170480
0.837273850 0.330766830 0.624053780
0.674551180 0.495811230 0.588282790
0.836269510 0.665107250 0.273561520
0.671789100 0.497585330 0.460403050
0.836269510 0.665107250 0.392343610
0.669602850 0.498440590 0.332952570
0.837654080 0.663721400 0.510443830
0.669602850 0.498440590 0.214170480
0.842035680 0.659161280 0.629419350
0.660345710 0.836304830 0.585754330
0.836269510 0.998440590 0.273561520
0.670452280 0.826603540 0.459728760
0.836269510 0.998440590 0.392343610
0.669602850 0.831773920 0.332952570
0.838108770 0.994596220 0.508044820
0.669602850 0.831773920 0.214170480
0.836144210 0.997962620 0.623768950
0.104043330 0.263908520 0.575100150
0.263636180 0.237740590 0.273561520
0.075569510 0.092473920 0.273561520
0.237178870 0.065096030 0.574723730
0.104411040 0.265353320 0.454817790
0.263636180 0.237740590 0.392343610
0.075569510 0.092473920 0.392343610
0.235439690 0.064612310 0.454571190
0.096969510 0.259140590 0.332952570
0.271342020 0.230411770 0.515422160
0.069377690 0.098679600 0.515375610
0.242236180 0.071073920 0.332952570
0.096969510 0.259140590 0.214170480
0.266327960 0.234904640 0.639651420
0.074750790 0.093794820 0.639994100
0.242236180 0.071073920 0.214170480
0.104801050 0.596106600 0.574293680
0.263636180 0.571073920 0.273561520
0.075569510 0.425807250 0.273561520
0.238135880 0.398425620 0.574664190
0.103958240 0.598278030 0.454374950
0.263636180 0.571073920 0.392343610
0.075569510 0.425807250 0.392343610
0.236344100 0.397437280 0.454624670
0.096969510 0.592473920 0.332952570
0.271889880 0.563837460 0.515406820
0.069460970 0.432149820 0.515053780
0.242236180 0.404407250 0.332952570
0.096969510 0.592473920 0.214170480
0.264583430 0.570489580 0.639946050
0.076868950 0.424205010 0.639678450
0.242236180 0.404407250 0.214170480
0.102662920 0.930787060 0.574541950
0.263636180 0.904407250 0.273561520
0.075569510 0.759140590 0.273561520
0.233227870 0.732477780 0.573638960
0.103343800 0.932140550 0.454535410
0.263636180 0.904407250 0.392343610
0.075569510 0.759140590 0.392343610
0.235943210 0.730567230 0.454481060
0.096969510 0.925807250 0.332952570
0.270354540 0.897445600 0.513919700
0.068469450 0.764069810 0.515037290
0.242236180 0.737740590 0.332952570
0.096969510 0.925807250 0.214170480
0.262762330 0.904782890 0.639918950
0.074702970 0.759685300 0.639547050
0.242236180 0.737740590 0.214170480
0.436159300 0.263631930 0.575065660
0.596969510 0.237740590 0.273561520
0.408902850 0.092473920 0.273561520
0.569525290 0.065929910 0.574918110
0.436885790 0.265302630 0.454448020
0.596969510 0.237740590 0.392343610
0.408902850 0.092473920 0.392343610
0.569562510 0.063718830 0.454554690
0.430302850 0.259140590 0.332952570
0.604428300 0.229375930 0.514991650
0.402565210 0.099401820 0.514732170
0.575569510 0.071073920 0.332952570
0.430302850 0.259140590 0.214170480
0.598619550 0.235293540 0.639335410
0.407292770 0.093964830 0.639735200
0.575569510 0.071073920 0.214170480
0.436203570 0.597553600 0.578273590
0.596969510 0.571073920 0.273561520
0.408902850 0.425807250 0.273561520
0.571595470 0.394716960 0.573647540
0.437999150 0.599046780 0.455922640
0.596969510 0.571073920 0.392343610
0.408902850 0.425807250 0.392343610
0.569553570 0.397282370 0.454629390
0.430302850 0.592473920 0.332952570
0.605042000 0.563583680 0.515299280
0.403655620 0.432035340 0.515401120
0.575569510 0.404407250 0.332952570
0.430302850 0.592473920 0.214170480
0.600281780 0.562624140 0.632445550
0.408640520 0.425468140 0.639645560
0.575569510 0.404407250 0.214170480
0.434898950 0.934097900 0.574095170
0.596969510 0.904407250 0.273561520
0.408902850 0.759140590 0.273561520
0.570216700 0.732912620 0.578148350
0.437553830 0.932212920 0.454690790
0.596969510 0.904407250 0.392343610
0.408902850 0.759140590 0.392343610
0.568602180 0.730189070 0.456288260
0.430302850 0.925807250 0.332952570
0.604475380 0.896521670 0.516143800
0.402161280 0.765636230 0.514995720
0.575569510 0.737740590 0.332952570
0.430302850 0.925807250 0.214170480
0.597624180 0.904970850 0.638470890
0.400952820 0.762149780 0.632051090
0.575569510 0.737740590 0.214170480
0.769958540 0.263379140 0.574684120
0.930302850 0.237740590 0.273561520
0.742236180 0.092473920 0.273561520
0.904154460 0.065378060 0.575188160
0.771076700 0.264839870 0.454492300
0.930302850 0.237740590 0.392343610
0.742236180 0.092473920 0.392343610
0.902853500 0.063666900 0.454730360
0.763636180 0.259140590 0.332952570
0.938018490 0.230046240 0.515060310
0.736024440 0.098289880 0.515309610
0.908902850 0.071073920 0.332952570
0.763636180 0.259140590 0.214170480
0.932786530 0.234981260 0.639908210
0.740958450 0.093175720 0.639340290
0.908902850 0.071073920 0.214170480
0.772810680 0.597412110 0.577088750
0.930302850 0.571073920 0.273561520
0.742236180 0.425807250 0.273561520
0.905043350 0.396078230 0.574113170
0.770944030 0.599560700 0.455526340
0.930302850 0.571073920 0.392343610
0.742236180 0.425807250 0.392343610
0.903127560 0.397127590 0.454466260
0.763636180 0.592473920 0.332952570
0.937848430 0.563888070 0.514457000
0.737129990 0.431746180 0.514270940
0.908902850 0.404407250 0.332952570
0.763636180 0.592473920 0.214170480
0.937797580 0.564944630 0.634985110
0.744259820 0.423260120 0.639835640
0.908902850 0.404407250 0.214170480
0.769919600 0.932262170 0.574194770
0.930302850 0.904407250 0.273561520
0.742236180 0.759140590 0.273561520
0.903453020 0.731898420 0.577912820
0.770243560 0.931509730 0.454635170
0.930302850 0.904407250 0.392343610
0.742236180 0.759140590 0.392343610
0.901788590 0.730596970 0.455428390
0.763636180 0.925807250 0.332952570
0.937478980 0.896194940 0.515796890
0.735198350 0.765378770 0.515274460
0.908902850 0.737740590 0.332952570
0.763636180 0.925807250 0.214170480
0.932516480 0.904325180 0.639674660
0.740440660 0.764734110 0.637704920
0.908902850 0.737740590 0.214170480
0.517703010 0.680829670 0.706491170
0.468424960 0.672572710 0.792004500
0.404331090 0.556587630 0.787099050
0.535974490 0.679789410 0.850555360
0.394052970 0.779046480 0.788455970
0.368801320 0.550142670 0.750958110
0.449667200 0.494147850 0.789801420
0.354328710 0.552506470 0.817422610
0.583527720 0.620899550 0.851121180
0.573522520 0.747971880 0.854008920
0.493184830 0.675460940 0.883285870
0.337812630 0.774664300 0.816045890
0.433042210 0.846107160 0.797081300
0.364354290 0.783056790 0.749874670
0.666940310 0.728617770 0.690164810
0.762061030 0.652779410 0.756770860
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
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----------------------------------------------------------------------------------------
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= 1062
number of dos NEDOS = 301 number of ions NIONS = 232
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 617400
max r-space proj IRMAX = 1485 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 3 10 1
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 12.01 1.00 35.45
Ionic Valenz
ZVAL = 12.00 6.00 4.00 4.00 1.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.73 1.11 0.77 0.32 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 1767.0000 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 = 0.24E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 20.44 137.90
Fermi-wavevector in a.u.,A,eV,Ry = 1.178140 2.226363 18.885087 1.388015
Thomas-Fermi vector in A = 2.314475
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)
0.00399280 0.16443091 0.59133771
0.16960285 0.33177392 0.27356152
0.00471086 0.16278685 0.46077462
0.16960285 0.33177392 0.39234361
0.00293618 0.16510725 0.33295257
0.17168027 0.33104577 0.50806697
0.00293618 0.16510725 0.21417048
0.17248127 0.33137464 0.62377708
0.00863358 0.49242476 0.58815731
0.16960285 0.66510725 0.27356152
0.00340502 0.49841453 0.45999185
0.16960285 0.66510725 0.39234361
0.00293618 0.49844059 0.33295257
0.17241442 0.66222647 0.50816559
0.00293618 0.49844059 0.21417048
0.16951201 0.66467695 0.62384908
0.00160077 0.83058401 0.59128940
0.16960285 0.99844059 0.27356152
0.00448817 0.82837047 0.46112808
0.16960285 0.99844059 0.39234361
0.00293618 0.83177392 0.33295257
0.17021396 0.99665013 0.50791645
0.00293618 0.83177392 0.21417048
0.16953587 0.99758383 0.62395329
0.33604179 0.16494261 0.59037760
0.50293618 0.33177392 0.27356152
0.33624089 0.16525049 0.46002226
0.50293618 0.33177392 0.39234361
0.33626951 0.16510725 0.33295257
0.50592018 0.32927790 0.50809535
0.33626951 0.16510725 0.21417048
0.50385143 0.33180644 0.62377083
0.34041067 0.50207162 0.59130453
0.50293618 0.66510725 0.27356152
0.34009551 0.49670662 0.46111866
0.50293618 0.66510725 0.39234361
0.33626951 0.49844059 0.33295257
0.50332713 0.66132719 0.51225873
0.33626951 0.49844059 0.21417048
0.50600022 0.66729934 0.63377472
0.33253354 0.83414527 0.58761088
0.50293618 0.99844059 0.27356152
0.33845052 0.82919381 0.46011267
0.50293618 0.99844059 0.39234361
0.33626951 0.83177392 0.33295257
0.50183316 0.99982512 0.50793201
0.33626951 0.83177392 0.21417048
0.50125725 0.99948452 0.62390291
0.67006870 0.16483556 0.59056147
0.83626951 0.33177392 0.27356152
0.67257237 0.16237841 0.46081751
0.83626951 0.33177392 0.39234361
0.66960285 0.16510725 0.33295257
0.83915335 0.32901512 0.50795977
0.66960285 0.16510725 0.21417048
0.83727385 0.33076683 0.62405378
0.67455118 0.49581123 0.58828279
0.83626951 0.66510725 0.27356152
0.67178910 0.49758533 0.46040305
0.83626951 0.66510725 0.39234361
0.66960285 0.49844059 0.33295257
0.83765408 0.66372140 0.51044383
0.66960285 0.49844059 0.21417048
0.84203568 0.65916128 0.62941935
0.66034571 0.83630483 0.58575433
0.83626951 0.99844059 0.27356152
0.67045228 0.82660354 0.45972876
0.83626951 0.99844059 0.39234361
0.66960285 0.83177392 0.33295257
0.83810877 0.99459622 0.50804482
0.66960285 0.83177392 0.21417048
0.83614421 0.99796262 0.62376895
0.10404333 0.26390852 0.57510015
0.26363618 0.23774059 0.27356152
0.07556951 0.09247392 0.27356152
0.23717887 0.06509603 0.57472373
0.10441104 0.26535332 0.45481779
0.26363618 0.23774059 0.39234361
0.07556951 0.09247392 0.39234361
0.23543969 0.06461231 0.45457119
0.09696951 0.25914059 0.33295257
0.27134202 0.23041177 0.51542216
0.06937769 0.09867960 0.51537561
0.24223618 0.07107392 0.33295257
0.09696951 0.25914059 0.21417048
0.26632796 0.23490464 0.63965142
0.07475079 0.09379482 0.63999410
0.24223618 0.07107392 0.21417048
0.10480105 0.59610660 0.57429368
0.26363618 0.57107392 0.27356152
0.07556951 0.42580725 0.27356152
0.23813588 0.39842562 0.57466419
0.10395824 0.59827803 0.45437495
0.26363618 0.57107392 0.39234361
0.07556951 0.42580725 0.39234361
0.23634410 0.39743728 0.45462467
0.09696951 0.59247392 0.33295257
0.27188988 0.56383746 0.51540682
0.06946097 0.43214982 0.51505378
0.24223618 0.40440725 0.33295257
0.09696951 0.59247392 0.21417048
0.26458343 0.57048958 0.63994605
0.07686895 0.42420501 0.63967845
0.24223618 0.40440725 0.21417048
0.10266292 0.93078706 0.57454195
0.26363618 0.90440725 0.27356152
0.07556951 0.75914059 0.27356152
0.23322787 0.73247778 0.57363896
0.10334380 0.93214055 0.45453541
0.26363618 0.90440725 0.39234361
0.07556951 0.75914059 0.39234361
0.23594321 0.73056723 0.45448106
0.09696951 0.92580725 0.33295257
0.27035454 0.89744560 0.51391970
0.06846945 0.76406981 0.51503729
0.24223618 0.73774059 0.33295257
0.09696951 0.92580725 0.21417048
0.26276233 0.90478289 0.63991895
0.07470297 0.75968530 0.63954705
0.24223618 0.73774059 0.21417048
0.43615930 0.26363193 0.57506566
0.59696951 0.23774059 0.27356152
0.40890285 0.09247392 0.27356152
0.56952529 0.06592991 0.57491811
0.43688579 0.26530263 0.45444802
0.59696951 0.23774059 0.39234361
0.40890285 0.09247392 0.39234361
0.56956251 0.06371883 0.45455469
0.43030285 0.25914059 0.33295257
0.60442830 0.22937593 0.51499165
0.40256521 0.09940182 0.51473217
0.57556951 0.07107392 0.33295257
0.43030285 0.25914059 0.21417048
0.59861955 0.23529354 0.63933541
0.40729277 0.09396483 0.63973520
0.57556951 0.07107392 0.21417048
0.43620357 0.59755360 0.57827359
0.59696951 0.57107392 0.27356152
0.40890285 0.42580725 0.27356152
0.57159547 0.39471696 0.57364754
0.43799915 0.59904678 0.45592264
0.59696951 0.57107392 0.39234361
0.40890285 0.42580725 0.39234361
0.56955357 0.39728237 0.45462939
0.43030285 0.59247392 0.33295257
0.60504200 0.56358368 0.51529928
0.40365562 0.43203534 0.51540112
0.57556951 0.40440725 0.33295257
0.43030285 0.59247392 0.21417048
0.60028178 0.56262414 0.63244555
0.40864052 0.42546814 0.63964556
0.57556951 0.40440725 0.21417048
0.43489895 0.93409790 0.57409517
0.59696951 0.90440725 0.27356152
0.40890285 0.75914059 0.27356152
0.57021670 0.73291262 0.57814835
0.43755383 0.93221292 0.45469079
0.59696951 0.90440725 0.39234361
0.40890285 0.75914059 0.39234361
0.56860218 0.73018907 0.45628826
0.43030285 0.92580725 0.33295257
0.60447538 0.89652167 0.51614380
0.40216128 0.76563623 0.51499572
0.57556951 0.73774059 0.33295257
0.43030285 0.92580725 0.21417048
0.59762418 0.90497085 0.63847089
0.40095282 0.76214978 0.63205109
0.57556951 0.73774059 0.21417048
0.76995854 0.26337914 0.57468412
0.93030285 0.23774059 0.27356152
0.74223618 0.09247392 0.27356152
0.90415446 0.06537806 0.57518816
0.77107670 0.26483987 0.45449230
0.93030285 0.23774059 0.39234361
0.74223618 0.09247392 0.39234361
0.90285350 0.06366690 0.45473036
0.76363618 0.25914059 0.33295257
0.93801849 0.23004624 0.51506031
0.73602444 0.09828988 0.51530961
0.90890285 0.07107392 0.33295257
0.76363618 0.25914059 0.21417048
0.93278653 0.23498126 0.63990821
0.74095845 0.09317572 0.63934029
0.90890285 0.07107392 0.21417048
0.77281068 0.59741211 0.57708875
0.93030285 0.57107392 0.27356152
0.74223618 0.42580725 0.27356152
0.90504335 0.39607823 0.57411317
0.77094403 0.59956070 0.45552634
0.93030285 0.57107392 0.39234361
0.74223618 0.42580725 0.39234361
0.90312756 0.39712759 0.45446626
0.76363618 0.59247392 0.33295257
0.93784843 0.56388807 0.51445700
0.73712999 0.43174618 0.51427094
0.90890285 0.40440725 0.33295257
0.76363618 0.59247392 0.21417048
0.93779758 0.56494463 0.63498511
0.74425982 0.42326012 0.63983564
0.90890285 0.40440725 0.21417048
0.76991960 0.93226217 0.57419477
0.93030285 0.90440725 0.27356152
0.74223618 0.75914059 0.27356152
0.90345302 0.73189842 0.57791282
0.77024356 0.93150973 0.45463517
0.93030285 0.90440725 0.39234361
0.74223618 0.75914059 0.39234361
0.90178859 0.73059697 0.45542839
0.76363618 0.92580725 0.33295257
0.93747898 0.89619494 0.51579689
0.73519835 0.76537877 0.51527446
0.90890285 0.73774059 0.33295257
0.76363618 0.92580725 0.21417048
0.93251648 0.90432518 0.63967466
0.74044066 0.76473411 0.63770492
0.90890285 0.73774059 0.21417048
0.51770301 0.68082967 0.70649117
0.46842496 0.67257271 0.79200450
0.40433109 0.55658763 0.78709905
0.53597449 0.67978941 0.85055536
0.39405297 0.77904648 0.78845597
0.36880132 0.55014267 0.75095811
0.44966720 0.49414785 0.78980142
0.35432871 0.55250647 0.81742261
0.58352772 0.62089955 0.85112118
0.57352252 0.74797188 0.85400892
0.49318483 0.67546094 0.88328587
0.33781263 0.77466430 0.81604589
0.43304221 0.84610716 0.79708130
0.36435429 0.78305679 0.74987467
0.66694031 0.72861777 0.69016481
0.76206103 0.65277941 0.75677086
position of ions in cartesian coordinates (Angst):
0.05524175 2.27495755 14.64622875
2.34651309 4.59020499 6.77556078
0.06517635 2.25221142 11.41244736
2.34651309 4.59020499 9.71755084
0.04062305 2.28431494 8.24655594
2.37525491 4.58013078 12.58378239
0.04062305 2.28431494 5.30456588
2.38633701 4.58468081 15.44968577
0.11944851 6.81286398 14.56745673
2.34651309 9.20198494 6.77556078
0.04710961 6.89573448 11.39305974
2.34651309 9.20198494 9.71755084
0.04062305 6.89609503 8.24655594
2.38541212 9.16212837 12.58622501
0.04062305 6.89609503 5.30456588
2.34525629 9.19603159 15.45146906
0.02214720 11.49141218 14.64503221
2.34651309 13.81376503 6.77556078
0.06209536 11.46078710 11.42120184
2.34651309 13.81376503 9.71755084
0.04062305 11.50787499 8.24655594
2.35496801 13.78899341 12.58005432
0.04062305 11.50787499 5.30456588
2.34558640 13.80191147 15.45405013
4.64925242 2.28203709 14.62244878
6.95829305 4.59020499 6.77556078
4.65200704 2.28629671 11.39381293
6.95829305 4.59020499 9.71755084
4.65240300 2.28431494 8.24655594
6.99957770 4.55567170 12.58448530
4.65240300 2.28431494 5.30456588
6.97095584 4.59065491 15.44953097
4.70969736 6.94633157 14.64540695
6.95829305 9.20198494 6.77556078
4.70533701 6.87210497 11.42096853
6.95829305 9.20198494 9.71755084
4.65240300 6.89609503 8.24655594
6.96370197 9.14968652 12.68760373
4.65240300 6.89609503 5.30456588
7.00068508 9.23231325 15.69730691
4.60071459 11.54068342 14.55392277
6.95829305 13.81376503 6.77556078
4.68257802 11.47217829 11.39605221
6.95829305 13.81376503 9.71755084
4.65240300 11.50787499 8.24655594
6.94303239 13.83292048 12.58043971
4.65240300 11.50787499 5.30456588
6.93506448 13.82820816 15.45280232
9.27062829 2.28055602 14.62700287
11.57007300 4.59020499 6.77556078
9.30526741 2.24656051 11.41350965
11.57007300 4.59020499 9.71755084
9.26418309 2.28431494 8.24655594
11.60997191 4.55203605 12.58112726
9.26418309 2.28431494 5.30456588
11.58396839 4.57627155 15.45653906
9.33264492 6.85971694 14.57056461
11.57007300 9.20198494 6.77556078
9.29443061 6.88426222 11.40324433
11.57007300 9.20198494 9.71755084
9.26418309 6.89609503 8.24655594
11.58922900 9.18281123 12.64265236
9.26418309 6.89609503 5.30456588
11.64984992 9.11972042 15.58943328
9.13610742 11.57056167 14.50793982
11.57007300 13.81376503 6.77556078
9.27593525 11.43634102 11.38654354
11.57007300 13.81376503 9.71755084
9.26418309 11.50787499 8.24655594
11.59551979 13.76057687 12.58323378
9.26418309 11.50787499 5.30456588
11.56833943 13.80715215 15.44948440
1.43947485 3.65126410 14.24405751
3.64749619 3.28922189 6.77556078
1.04552986 1.27940812 6.77556078
3.28145031 0.90062571 14.23473436
1.44456224 3.67125340 11.26490883
3.64749619 3.28922189 9.71755084
1.04552986 1.27940812 9.71755084
3.25738816 0.89393328 11.25880105
1.34160614 3.58529817 8.24655594
3.75410910 3.18782518 12.76595544
0.95986393 1.36526582 12.76480249
3.35141991 0.98333185 8.24655594
1.34160614 3.58529817 5.30456588
3.68473788 3.24998556 15.84286078
1.03420259 1.29768322 15.85134827
3.35141991 0.98333185 5.30456588
1.44995816 8.24733749 14.22408289
3.64749619 7.90100185 6.77556078
1.04552986 5.89118808 6.77556078
3.29469087 5.51235392 14.23325967
1.43829760 8.27737996 11.25394059
3.64749619 7.90100185 9.71755084
1.04552986 5.89118808 9.71755084
3.26990098 5.49867990 11.26012564
1.34160614 8.19707812 8.24655594
3.76168893 7.80088296 12.76557550
0.96101614 5.97893969 12.75683142
3.35141991 5.59511180 8.24655594
1.34160614 8.19707812 5.30456588
3.66060171 7.89291731 15.85015817
1.06350806 5.86902054 15.84353026
3.35141991 5.59511180 5.30456588
1.42037640 12.87775544 14.23023204
3.64749619 12.51278180 6.77556078
1.04552986 10.50296817 6.77556078
3.22678688 10.13407913 14.20786682
1.42979661 12.89648144 11.25791485
3.64749619 12.51278180 9.71755084
1.04552986 10.50296817 9.71755084
3.26435453 10.10764602 11.25656871
1.34160614 12.80885808 8.24655594
3.74044698 12.41646501 12.72874257
0.94729812 10.57116561 12.75642300
3.35141991 10.20689189 8.24655594
1.34160614 12.80885808 5.30456588
3.63540617 12.51797891 15.84948696
1.03354099 10.51050442 15.84027575
3.35141991 10.20689189 5.30456588
6.03441221 3.64743739 14.24320326
8.25927614 3.28922189 6.77556078
5.65730996 1.27940812 6.77556078
7.87957603 0.91216272 14.23954875
6.04446345 3.67055209 11.25575038
8.25927614 3.28922189 9.71755084
5.65730996 1.27940812 9.71755084
7.88009098 0.88157168 11.25839238
5.95338623 3.58529817 8.24655594
8.36247104 3.17349398 12.75529259
5.56962655 1.37525798 12.74886580
7.96319986 0.98333185 8.24655594
5.95338623 3.58529817 5.30456588
8.28210500 3.25536613 15.83503386
5.63503395 1.30003537 15.84493584
7.96319986 0.98333185 5.30456588
6.03502470 8.26735722 14.32265715
8.25927614 7.90100185 6.77556078
5.65730996 5.89118808 6.77556078
7.90821767 5.46104335 14.20807932
6.05986716 8.28801588 11.29227371
8.25927614 7.90100185 9.71755084
5.65730996 5.89118808 9.71755084
7.87996729 5.49653666 11.26024255
5.95338623 8.19707812 8.24655594
8.37096178 7.79737183 12.76291196
5.58471275 5.97735582 12.76543432
7.96319986 5.59511180 8.24655594
5.95338623 8.19707812 5.30456588
8.30510252 7.78409627 15.66438608
5.65368053 5.88649638 15.84271564
7.96319986 5.59511180 5.30456588
6.01697484 12.92356204 14.21916621
8.25927614 12.51278180 6.77556078
5.65730996 10.50296817 6.77556078
7.88914192 10.14009529 14.31955521
6.05370601 12.89748270 11.26176330
8.25927614 12.51278180 9.71755084
5.65730996 10.50296817 9.71755084
7.86680449 10.10241405 11.30132937
5.95338623 12.80885808 8.24655594
8.36312240 12.40368212 12.78382899
5.56403804 10.59283756 12.75539339
7.96319986 10.20689189 8.24655594
5.95338623 12.80885808 5.30456588
8.26833372 12.52057940 15.81362146
5.54731859 10.54460134 15.65461612
7.96319986 10.20689189 5.30456588
10.65263819 3.64393995 14.23375330
12.87105623 3.28922189 6.77556078
10.26908991 1.27940812 6.77556078
12.50928437 0.90452769 14.24623734
10.66810831 3.66414965 11.25684711
12.87105623 3.28922189 9.71755084
10.26908991 1.27940812 9.71755084
12.49128514 0.88085321 11.26274337
10.56516619 3.58529817 8.24655594
12.97780474 3.18276795 12.75699316
10.18314838 1.35987391 12.76316781
12.57497996 0.98333185 8.24655594
10.56516619 3.58529817 5.30456588
12.90541879 3.25104563 15.84922095
10.25141208 1.28911777 15.83515473
12.57497996 0.98333185 5.30456588
10.69209851 8.26539966 14.29331108
12.87105623 7.90100185 6.77556078
10.26908991 5.89118808 6.77556078
12.52158246 5.47987698 14.21961203
10.66627278 8.29512614 11.28245817
12.87105623 7.90100185 9.71755084
10.26908991 5.89118808 9.71755084
12.49507686 5.49439523 11.25620215
10.56516619 8.19707812 8.24655594
12.97545190 7.80158317 12.74205040
10.19844404 5.97335519 12.73744207
12.57497996 5.59511180 8.24655594
10.56516619 8.19707812 5.30456588
12.97474837 7.81620104 15.72728581
10.29708766 5.85594767 15.84742354
12.57497996 5.59511180 5.30456588
10.65209944 12.89816409 14.22163310
12.87105623 12.51278180 6.77556078
10.26908991 10.50296817 6.77556078
12.49957971 10.12606349 14.31372161
10.65658154 12.88775383 11.26038571
12.87105623 12.51278180 9.71755084
10.26908991 10.50296817 9.71755084
12.47655175 10.10805748 11.28003215
10.56516619 12.80885808 8.24655594
12.97034043 12.39916170 12.77523674
10.17171914 10.58927551 12.76229721
12.57497996 10.20689189 8.24655594
10.56516619 12.80885808 5.30456588
12.90168256 12.51164634 15.84343639
10.24424828 10.58035642 15.79464995
12.57497996 10.20689189 5.30456588
7.16259716 9.41950997 17.49834504
6.48081859 9.30527212 19.61633578
5.59405810 7.70057910 19.49483779
7.41538930 9.40511762 21.06652113
5.45185682 10.77837293 19.52844593
5.10249165 7.61141089 18.59970043
6.22129860 6.83670352 19.56176998
4.90225817 7.64411486 20.24589051
8.07330441 8.59035638 21.08053534
7.93487906 10.34844527 21.15205877
6.82337981 9.34523176 21.87718910
4.67375259 10.71774398 20.21179196
5.99128621 11.70618024 19.74207776
5.04096548 10.83385693 18.57286583
9.22734595 10.08067458 17.09397441
10.54337345 9.03142508 18.74367039
--------------------------------------------------------------------------------------------------------
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 801746. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 35357. kBytes
fftplans : 58450. kBytes
grid : 171640. kBytes
one-center: 3608. kBytes
wavefun : 502691. 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 1767.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1406
Maximum index for augmentation-charges 1768 (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 : 2151
total energy-change (2. order) : 0.2446276E+05 (-0.7790733E+05)
number of electron 1767.0000000 magnetization
augmentation part 1767.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -791461.31287649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.23483017
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = 0.01094598
eigenvalues EBANDS = -6211.71487238
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24462.76076521 eV
energy without entropy = 24462.74981923 energy(sigma->0) = 24462.75711655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2421
total energy-change (2. order) :-0.2216794E+05 (-0.2115889E+05)
number of electron 1767.0000000 magnetization
augmentation part 1767.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -791461.31287649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.23483017
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.02004345
eigenvalues EBANDS = -28379.62445658
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2294.82019159 eV
energy without entropy = 2294.84023504 energy(sigma->0) = 2294.82687274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2565
total energy-change (2. order) :-0.4413967E+04 (-0.4366901E+04)
number of electron 1767.0000000 magnetization
augmentation part 1767.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -791461.31287649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.23483017
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.03401471
eigenvalues EBANDS = -32793.57796323
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2119.14728633 eV
energy without entropy = -2119.11327162 energy(sigma->0) = -2119.13594809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) :-0.4362699E+03 (-0.4355375E+03)
number of electron 1767.0000000 magnetization
augmentation part 1767.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -791461.31287649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.23483017
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.03880760
eigenvalues EBANDS = -33229.84303661
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2555.41715259 eV
energy without entropy = -2555.37834499 energy(sigma->0) = -2555.40421672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3510
total energy-change (2. order) :-0.5871615E+02 (-0.5870142E+02)
number of electron 1767.0001185 magnetization
augmentation part 360.3008837 magnetization
Broyden mixing:
rms(total) = 0.19051E+02 rms(broyden)= 0.19047E+02
rms(prec ) = 0.19864E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -791461.31287649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.23483017
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.03985288
eigenvalues EBANDS = -33288.55814576
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2614.13330702 eV
energy without entropy = -2614.09345415 energy(sigma->0) = -2614.12002273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3042
total energy-change (2. order) : 0.6135404E+03 (-0.4348452E+03)
number of electron 1767.0000427 magnetization
augmentation part 376.1221510 magnetization
Broyden mixing:
rms(total) = 0.87068E+01 rms(broyden)= 0.86969E+01
rms(prec ) = 0.90858E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7662
0.7662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -791663.44881164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8604.16318758
PAW double counting = 163934.69315995 -163037.08777521
entropy T*S EENTRO = 0.05036822
eigenvalues EBANDS = -32281.51847543
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.59288661 eV
energy without entropy = -2000.64325482 energy(sigma->0) = -2000.60967601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2997
total energy-change (2. order) : 0.1168070E+02 (-0.1179181E+03)
number of electron 1767.0000802 magnetization
augmentation part 343.5013636 magnetization
Broyden mixing:
rms(total) = 0.52213E+01 rms(broyden)= 0.52198E+01
rms(prec ) = 0.53903E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1135
1.6177 0.6094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -792321.30628688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8580.50946671
PAW double counting = 174335.66728457 -173401.59552922
entropy T*S EENTRO = 0.04776650
eigenvalues EBANDS = -31624.79034410
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1988.91218250 eV
energy without entropy = -1988.95994900 energy(sigma->0) = -1988.92810467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3231
total energy-change (2. order) : 0.2806913E+02 (-0.1984170E+02)
number of electron 1767.0000645 magnetization
augmentation part 351.8515962 magnetization
Broyden mixing:
rms(total) = 0.22893E+01 rms(broyden)= 0.22883E+01
rms(prec ) = 0.24111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1949
2.0805 0.9701 0.5342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -792260.71087166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8574.62724685
PAW double counting = 189895.40032031 -188837.09480572
entropy T*S EENTRO = 0.14333864
eigenvalues EBANDS = -31775.76374539
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.84305705 eV
energy without entropy = -1960.98639569 energy(sigma->0) = -1960.89083659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) :-0.1684825E+01 (-0.8473500E+01)
number of electron 1767.0000687 magnetization
augmentation part 347.2389255 magnetization
Broyden mixing:
rms(total) = 0.13870E+01 rms(broyden)= 0.13866E+01
rms(prec ) = 0.14799E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0835
2.0966 1.1368 0.5504 0.5504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -792750.10341242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8577.46520162
PAW double counting = 198049.12691409 -196864.41775841
entropy T*S EENTRO = 0.06280737
eigenvalues EBANDS = -31417.21709377
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.52788159 eV
energy without entropy = -1962.59068896 energy(sigma->0) = -1962.54881738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3141
total energy-change (2. order) : 0.2202581E+01 (-0.1259639E+01)
number of electron 1767.0000703 magnetization
augmentation part 345.5533875 magnetization
Broyden mixing:
rms(total) = 0.63946E+00 rms(broyden)= 0.63908E+00
rms(prec ) = 0.67877E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1026
2.1592 1.3953 0.7656 0.5915 0.6016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -792991.56606861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8580.90739352
PAW double counting = 199316.92269270 -198073.85600467
entropy T*S EENTRO = 0.03116064
eigenvalues EBANDS = -31235.31993418
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.32530069 eV
energy without entropy = -1960.35646134 energy(sigma->0) = -1960.33568758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2889
total energy-change (2. order) : 0.3058227E+00 (-0.4007185E+00)
number of electron 1767.0000714 magnetization
augmentation part 344.9877311 magnetization
Broyden mixing:
rms(total) = 0.35289E+00 rms(broyden)= 0.35268E+00
rms(prec ) = 0.38142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1390
2.3286 1.8323 0.8056 0.6790 0.6790 0.5098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -793126.47618779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8585.85201075
PAW double counting = 200305.81765258 -199007.66763507
entropy T*S EENTRO = 0.03791087
eigenvalues EBANDS = -31160.13868925
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.01947798 eV
energy without entropy = -1960.05738885 energy(sigma->0) = -1960.03211494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3051
total energy-change (2. order) : 0.1503890E+00 (-0.1153031E+00)
number of electron 1767.0000710 magnetization
augmentation part 344.7771633 magnetization
Broyden mixing:
rms(total) = 0.19311E+00 rms(broyden)= 0.19301E+00
rms(prec ) = 0.21190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1259
2.6711 1.5563 1.1836 0.6900 0.6900 0.5081 0.5821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -793281.87563759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8589.78207384
PAW double counting = 201139.37944355 -199794.39552923
entropy T*S EENTRO = 0.05155255
eigenvalues EBANDS = -31055.36645204
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.86908899 eV
energy without entropy = -1959.92064154 energy(sigma->0) = -1959.88627317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3105
total energy-change (2. order) : 0.6043590E-01 (-0.3035237E-01)
number of electron 1767.0000708 magnetization
augmentation part 344.9693370 magnetization
Broyden mixing:
rms(total) = 0.12810E+00 rms(broyden)= 0.12803E+00
rms(prec ) = 0.14392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1247
2.5492 1.7704 1.0789 1.0789 0.7123 0.7123 0.5844 0.5112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -793347.14845975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8590.72675585
PAW double counting = 201659.28366214 -200298.90621445
entropy T*S EENTRO = 0.06858271
eigenvalues EBANDS = -31006.38843952
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.80865309 eV
energy without entropy = -1959.87723580 energy(sigma->0) = -1959.83151400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3114
total energy-change (2. order) : 0.2685462E-01 (-0.1525124E-01)
number of electron 1767.0000710 magnetization
augmentation part 344.7112109 magnetization
Broyden mixing:
rms(total) = 0.72827E-01 rms(broyden)= 0.72794E-01
rms(prec ) = 0.86945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1427
2.6628 1.8710 1.2205 1.2205 0.9801 0.6340 0.6340 0.5305 0.5305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -793392.14443488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8590.91353387
PAW double counting = 201561.01142111 -200196.46653937
entropy T*S EENTRO = 0.06341896
eigenvalues EBANDS = -30965.71465808
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.78179848 eV
energy without entropy = -1959.84521743 energy(sigma->0) = -1959.80293813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3060
total energy-change (2. order) : 0.8426978E-02 (-0.6171984E-02)
number of electron 1767.0000709 magnetization
augmentation part 344.6894998 magnetization
Broyden mixing:
rms(total) = 0.49052E-01 rms(broyden)= 0.49035E-01
rms(prec ) = 0.68211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1115
2.7458 1.7456 1.7456 0.8612 0.8612 0.8201 0.6417 0.6417 0.5261 0.5261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -793449.14193722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.38920587
PAW double counting = 201631.42030802 -200261.36762706
entropy T*S EENTRO = 0.06977600
eigenvalues EBANDS = -30914.69855702
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.77337150 eV
energy without entropy = -1959.84314750 energy(sigma->0) = -1959.79663017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3123
total energy-change (2. order) :-0.6570569E-02 (-0.6939926E-02)
number of electron 1767.0000708 magnetization
augmentation part 344.8190296 magnetization
Broyden mixing:
rms(total) = 0.16228E+00 rms(broyden)= 0.16225E+00
rms(prec ) = 0.19715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0392
2.7725 1.5800 1.3671 1.2456 1.2456 0.6911 0.6911 0.6233 0.5286 0.5286
0.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -793473.28518476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.44514546
PAW double counting = 201658.91747544 -200287.44224819
entropy T*S EENTRO = 0.06552782
eigenvalues EBANDS = -30892.03611776
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.77994207 eV
energy without entropy = -1959.84546989 energy(sigma->0) = -1959.80178467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3060
total energy-change (2. order) : 0.9740722E-02 (-0.1875858E-03)
number of electron 1767.0000709 magnetization
augmentation part 344.6953902 magnetization
Broyden mixing:
rms(total) = 0.37114E-01 rms(broyden)= 0.37017E-01
rms(prec ) = 0.54103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0795
2.8048 1.5569 1.5569 1.4858 1.4858 0.9489 0.6530 0.6530 0.5223 0.5640
0.5640 0.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -793489.04518770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.54707933
PAW double counting = 201667.62706558 -200295.72631105
entropy T*S EENTRO = 0.07073011
eigenvalues EBANDS = -30876.79903754
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.77020135 eV
energy without entropy = -1959.84093145 energy(sigma->0) = -1959.79377805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2925
total energy-change (2. order) : 0.1050432E-02 (-0.2045895E-02)
number of electron 1767.0000708 magnetization
augmentation part 344.7023774 magnetization
Broyden mixing:
rms(total) = 0.23299E-01 rms(broyden)= 0.23290E-01
rms(prec ) = 0.32265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0928
2.8702 1.9115 1.9115 1.3627 1.3627 1.0396 0.6750 0.6750 0.5994 0.5994
0.5222 0.5222 0.1553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -793543.35375169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.69609022
PAW double counting = 201643.80993909 -200270.20379739
entropy T*S EENTRO = 0.06704199
eigenvalues EBANDS = -30824.34013307
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.76915091 eV
energy without entropy = -1959.83619291 energy(sigma->0) = -1959.79149824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) :-0.3756814E-02 (-0.5026595E-03)
number of electron 1767.0000708 magnetization
augmentation part 344.7128847 magnetization
Broyden mixing:
rms(total) = 0.47921E-01 rms(broyden)= 0.47913E-01
rms(prec ) = 0.59485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1185
3.0432 2.5540 1.6818 1.3958 1.3958 1.0127 0.7784 0.7784 0.6327 0.6327
0.5522 0.5224 0.5224 0.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -793581.42401006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.75809954
PAW double counting = 201627.05319263 -200252.75002836
entropy T*S EENTRO = 0.06621256
eigenvalues EBANDS = -30787.03183396
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.77290773 eV
energy without entropy = -1959.83912029 energy(sigma->0) = -1959.79497858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2907
total energy-change (2. order) :-0.3460392E-02 (-0.3126389E-03)
number of electron 1767.0000708 magnetization
augmentation part 344.6876391 magnetization
Broyden mixing:
rms(total) = 0.15867E-01 rms(broyden)= 0.15859E-01
rms(prec ) = 0.21151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1647
3.5054 2.8873 1.5960 1.5960 1.2918 1.2918 0.8397 0.8397 0.6471 0.6471
0.6148 0.5315 0.5315 0.4948 0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -793618.03275693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.80464232
PAW double counting = 201610.53632987 -200236.16589593
entropy T*S EENTRO = 0.06802507
eigenvalues EBANDS = -30750.54217243
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.77636812 eV
energy without entropy = -1959.84439318 energy(sigma->0) = -1959.79904314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2970
total energy-change (2. order) :-0.4084402E-02 (-0.1591735E-03)
number of electron 1767.0000708 magnetization
augmentation part 344.6739696 magnetization
Broyden mixing:
rms(total) = 0.84558E-02 rms(broyden)= 0.84469E-02
rms(prec ) = 0.11150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1993
4.0893 2.8957 1.5571 1.5571 1.6056 1.4116 0.9199 0.9199 0.6555 0.6555
0.5976 0.5841 0.5841 0.5182 0.4814 0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -793640.64544139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.80922798
PAW double counting = 201595.73169058 -200221.79643724
entropy T*S EENTRO = 0.06938555
eigenvalues EBANDS = -30727.50433792
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.78045252 eV
energy without entropy = -1959.84983807 energy(sigma->0) = -1959.80358104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2907
total energy-change (2. order) :-0.3984930E-02 (-0.9068128E-04)
number of electron 1767.0000708 magnetization
augmentation part 344.6857895 magnetization
Broyden mixing:
rms(total) = 0.79715E-02 rms(broyden)= 0.79696E-02
rms(prec ) = 0.10768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2403
4.8114 2.8637 2.1060 1.6542 1.6542 0.9851 0.9851 0.9638 0.7571 0.7571
0.6457 0.6457 0.5503 0.5503 0.5152 0.4844 0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -793656.35141352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.80103496
PAW double counting = 201597.59142547 -200224.10429499
entropy T*S EENTRO = 0.06916286
eigenvalues EBANDS = -30711.34581215
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.78443745 eV
energy without entropy = -1959.85360031 energy(sigma->0) = -1959.80749174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2772
total energy-change (2. order) :-0.3451208E-02 (-0.5899856E-04)
number of electron 1767.0000708 magnetization
augmentation part 344.6890332 magnetization
Broyden mixing:
rms(total) = 0.39691E-02 rms(broyden)= 0.39668E-02
rms(prec ) = 0.56901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
5.6044 2.8629 2.1325 1.8895 1.3664 1.3664 0.9700 0.9700 1.0059 0.6419
0.6419 0.7181 0.7181 0.5714 0.5382 0.5284 0.4753 0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -793668.40760057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.80207227
PAW double counting = 201604.10323509 -200230.93898447
entropy T*S EENTRO = 0.06944334
eigenvalues EBANDS = -30698.97151423
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.78788866 eV
energy without entropy = -1959.85733200 energy(sigma->0) = -1959.81103644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2493
total energy-change (2. order) :-0.2257104E-02 (-0.2357147E-04)
number of electron 1767.0000708 magnetization
augmentation part 344.6800558 magnetization
Broyden mixing:
rms(total) = 0.48616E-02 rms(broyden)= 0.48590E-02
rms(prec ) = 0.59805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3212
6.1839 2.8263 2.3079 2.1876 1.4613 1.4613 1.0535 1.0535 0.8470 0.7761
0.7761 0.6408 0.6408 0.6012 0.6012 0.5274 0.5274 0.4739 0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -793675.84968404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.80954649
PAW double counting = 201603.23470520 -200230.09680865
entropy T*S EENTRO = 0.06980360
eigenvalues EBANDS = -30691.51316828
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.79014576 eV
energy without entropy = -1959.85994936 energy(sigma->0) = -1959.81341363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2295
total energy-change (2. order) :-0.1532193E-02 (-0.1143711E-04)
number of electron 1767.0000708 magnetization
augmentation part 344.6784584 magnetization
Broyden mixing:
rms(total) = 0.49742E-02 rms(broyden)= 0.49739E-02
rms(prec ) = 0.61071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3462
6.5778 2.8706 2.7465 2.1266 1.5051 1.5051 1.1282 1.1282 0.8325 0.8325
0.8273 0.6428 0.6428 0.6554 0.6554 0.5481 0.5481 0.5204 0.4739 0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -793679.78241727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.80853190
PAW double counting = 201603.74941802 -200230.57884576
entropy T*S EENTRO = 0.06978546
eigenvalues EBANDS = -30687.61361022
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.79167796 eV
energy without entropy = -1959.86146341 energy(sigma->0) = -1959.81493978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) :-0.1125091E-02 (-0.6896432E-05)
number of electron 1767.0000708 magnetization
augmentation part 344.6802972 magnetization
Broyden mixing:
rms(total) = 0.34147E-02 rms(broyden)= 0.34145E-02
rms(prec ) = 0.42568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3660
6.9407 3.3361 2.7570 2.1554 1.5288 1.3886 1.3886 1.0138 1.0138 0.8556
0.8556 0.6469 0.6469 0.6725 0.6725 0.4722 0.5811 0.5235 0.5235 0.5567
0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -793681.80896469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.80272028
PAW double counting = 201604.14653917 -200230.98002762
entropy T*S EENTRO = 0.06965154
eigenvalues EBANDS = -30685.57818165
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.79280305 eV
energy without entropy = -1959.86245459 energy(sigma->0) = -1959.81602023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1953
total energy-change (2. order) :-0.6873480E-03 (-0.3586205E-05)
number of electron 1767.0000708 magnetization
augmentation part 344.6824960 magnetization
Broyden mixing:
rms(total) = 0.14586E-02 rms(broyden)= 0.14578E-02
rms(prec ) = 0.18619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3969
7.2826 3.7600 2.6848 2.4279 1.4580 1.4580 1.4438 1.2075 1.2075 0.8278
0.8278 0.6429 0.6429 0.7266 0.7266 0.6557 0.5540 0.5540 0.5170 0.4711
0.4994 0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -793682.76627998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.80004836
PAW double counting = 201603.87172789 -200230.69800827
entropy T*S EENTRO = 0.06945138
eigenvalues EBANDS = -30684.62588970
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.79349040 eV
energy without entropy = -1959.86294177 energy(sigma->0) = -1959.81664085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1818
total energy-change (2. order) :-0.4601369E-03 (-0.1911763E-05)
number of electron 1767.0000708 magnetization
augmentation part 344.6833431 magnetization
Broyden mixing:
rms(total) = 0.88892E-03 rms(broyden)= 0.88806E-03
rms(prec ) = 0.10563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4265
7.6570 4.1105 2.8126 2.4890 1.7212 1.7212 1.3094 1.3094 1.1364 0.8649
0.8649 0.7313 0.7313 0.6451 0.6451 0.6312 0.6312 0.6219 0.5288 0.5288
0.4722 0.4899 0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -793683.19865343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.80121690
PAW double counting = 201602.99081260 -200229.78085990
entropy T*S EENTRO = 0.06927141
eigenvalues EBANDS = -30684.23119804
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.79395053 eV
energy without entropy = -1959.86322194 energy(sigma->0) = -1959.81704100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1755
total energy-change (2. order) :-0.2757233E-03 (-0.1350041E-05)
number of electron 1767.0000708 magnetization
augmentation part 344.6829961 magnetization
Broyden mixing:
rms(total) = 0.72933E-03 rms(broyden)= 0.72914E-03
rms(prec ) = 0.87146E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4440
7.9797 4.4897 2.9008 2.2878 2.2878 1.5315 1.3621 1.3621 1.1220 0.8621
0.8621 0.8187 0.8187 0.1563 0.6430 0.6430 0.6674 0.6368 0.6368 0.5576
0.5576 0.5219 0.4701 0.4807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -793683.46244537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.80241393
PAW double counting = 201603.04028449 -200229.79171797
entropy T*S EENTRO = 0.06922939
eigenvalues EBANDS = -30684.00745064
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.79422626 eV
energy without entropy = -1959.86345564 energy(sigma->0) = -1959.81730272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1611
total energy-change (2. order) :-0.1433701E-03 (-0.6539210E-06)
number of electron 1767.0000708 magnetization
augmentation part 344.6824317 magnetization
Broyden mixing:
rms(total) = 0.30073E-03 rms(broyden)= 0.30052E-03
rms(prec ) = 0.37234E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
8.2164 4.8900 2.9110 2.4427 2.4427 1.4972 1.4972 1.2578 1.2578 1.0504
0.8642 0.8642 0.1563 0.7719 0.7719 0.6444 0.6444 0.6816 0.6205 0.6205
0.5545 0.5379 0.5251 0.4763 0.4669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -793683.56756972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.80181417
PAW double counting = 201603.26390068 -200230.00911228
entropy T*S EENTRO = 0.06925959
eigenvalues EBANDS = -30683.90812199
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.79436963 eV
energy without entropy = -1959.86362921 energy(sigma->0) = -1959.81745615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) :-0.9256665E-04 (-0.6125919E-06)
number of electron 1767.0000708 magnetization
augmentation part 344.6823259 magnetization
Broyden mixing:
rms(total) = 0.32319E-03 rms(broyden)= 0.32312E-03
rms(prec ) = 0.37546E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4790
8.3583 5.2496 2.6899 2.6899 2.6441 1.6432 1.6432 1.2786 1.2786 1.0701
0.8905 0.8905 0.7996 0.7996 0.1563 0.6436 0.6436 0.6607 0.6607 0.6033
0.5851 0.5851 0.5270 0.5270 0.4748 0.4614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -793683.55916610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.80053655
PAW double counting = 201603.31926128 -200230.07407897
entropy T*S EENTRO = 0.06926743
eigenvalues EBANDS = -30683.90574231
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.79446219 eV
energy without entropy = -1959.86372962 energy(sigma->0) = -1959.81755133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1530
total energy-change (2. order) :-0.3727397E-04 (-0.2631491E-06)
number of electron 1767.0000708 magnetization
augmentation part 344.6825076 magnetization
Broyden mixing:
rms(total) = 0.34467E-03 rms(broyden)= 0.34464E-03
rms(prec ) = 0.41244E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5011
8.5065 5.6530 2.9626 2.9626 2.4578 1.7553 1.4380 1.4380 1.2036 1.2036
0.8978 0.8978 0.9127 0.9127 0.1563 0.8135 0.6447 0.6447 0.6558 0.6558
0.6145 0.6145 0.5344 0.5344 0.5270 0.4744 0.4587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -793683.54324538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.80009342
PAW double counting = 201603.32347843 -200230.08774643
entropy T*S EENTRO = 0.06927209
eigenvalues EBANDS = -30683.91181152
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.79449947 eV
energy without entropy = -1959.86377156 energy(sigma->0) = -1959.81759016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) :-0.2589822E-04 (-0.2698059E-06)
number of electron 1767.0000708 magnetization
augmentation part 344.6824314 magnetization
Broyden mixing:
rms(total) = 0.82020E-04 rms(broyden)= 0.81785E-04
rms(prec ) = 0.10724E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5156
8.6354 5.9497 3.1264 3.1264 2.1823 2.1823 1.5278 1.5278 1.2000 1.2000
0.9230 0.9230 0.9184 0.9184 0.8186 0.8186 0.1563 0.6446 0.6446 0.6352
0.6352 0.6498 0.5787 0.5466 0.5202 0.5202 0.4738 0.4549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -793683.56631010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.80051616
PAW double counting = 201603.24714466 -200230.01496904
entropy T*S EENTRO = 0.06930577
eigenvalues EBANDS = -30683.88567274
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.79452536 eV
energy without entropy = -1959.86383114 energy(sigma->0) = -1959.81762729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1413
total energy-change (2. order) :-0.1024292E-04 (-0.1313532E-06)
number of electron 1767.0000708 magnetization
augmentation part 344.6824565 magnetization
Broyden mixing:
rms(total) = 0.10027E-03 rms(broyden)= 0.10023E-03
rms(prec ) = 0.12555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5116
8.7177 6.0453 3.2849 3.1685 2.2420 2.2420 1.4970 1.4970 1.2396 1.2396
1.0286 1.0286 0.8711 0.8711 0.9060 0.9060 0.1563 0.6446 0.6446 0.6398
0.6398 0.6233 0.6233 0.5820 0.5304 0.5304 0.5108 0.4734 0.4519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -793683.57858580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.80065420
PAW double counting = 201603.19105362 -200229.95826067
entropy T*S EENTRO = 0.06931295
eigenvalues EBANDS = -30683.87416983
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.79453561 eV
energy without entropy = -1959.86384855 energy(sigma->0) = -1959.81763992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.5073001E-05 (-0.8542335E-07)
number of electron 1767.0000708 magnetization
augmentation part 344.6824565 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 630822.73308244
-Hartree energ DENC = -793683.59102826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.80055902
PAW double counting = 201603.18343566 -200229.95100122
entropy T*S EENTRO = 0.06930703
eigenvalues EBANDS = -30683.86127282
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.79454068 eV
energy without entropy = -1959.86384771 energy(sigma->0) = -1959.81764302
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0397 0.7215 0.9892 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
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36 -81.3200 37 -81.3168 38 -81.7486 39 -81.5794 40 -81.0087
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46 -81.6354 47 -81.5804 48 -81.4615 49 -81.6666 50 -81.2476
51 -81.5691 52 -81.2690 53 -81.3108 54 -81.6502 55 -81.5779
56 -81.4202 57 -81.2789 58 -81.2535 59 -81.6148 60 -81.3542
61 -81.3317 62 -81.7944 63 -81.5795 64 -81.9367 65 -81.5844
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86 -74.7737 87 -74.6790 88 -73.9409 89 -75.4523 90 -74.7676
91 -74.7676 92 -75.3254 93 -75.0738 94 -74.1728 95 -74.2959
96 -75.0696 97 -74.4887 98 -74.6075 99 -74.6829 100 -74.4892
101 -73.9395 102 -74.6599 103 -74.7895 104 -73.9406 105 -75.3522
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116 -74.4852 117 -73.9396 118 -74.5097 119 -74.7467 120 -73.9418
121 -75.3744 122 -74.7685 123 -74.7671 124 -75.3865 125 -75.0413
126 -74.1767 127 -74.2758 128 -75.0700 129 -74.4880 130 -74.5929
131 -74.6468 132 -74.4833 133 -73.9417 134 -74.6814 135 -74.7284
136 -73.9396 137 -74.8343 138 -74.7703 139 -74.7625 140 -75.3283
141 -74.9643 142 -74.2497 143 -74.2885 144 -75.0518 145 -74.4998
146 -74.6050 147 -74.5860 148 -74.4891 149 -73.9426 150 -74.3419
151 -74.6342 152 -73.9407 153 -75.3579 154 -74.7767 155 -74.7636
156 -74.9170 157 -75.0782 158 -74.2290 159 -74.3336 160 -74.8873
161 -74.4872 162 -74.5932 163 -74.5744 164 -74.5101 165 -73.9412
166 -74.6521 167 -74.3549 168 -73.9412 169 -75.3754 170 -74.7680
171 -74.7619 172 -75.3566 173 -75.0709 174 -74.2037 175 -74.2897
176 -75.0277 177 -74.4825 178 -74.6217 179 -74.5829 180 -74.4858
181 -73.9385 182 -74.6677 183 -74.6836 184 -73.9395 185 -75.3947
186 -74.7706 187 -74.7638 188 -75.4134 189 -75.0437 190 -74.3189
191 -74.2948 192 -75.0862 193 -74.5086 194 -74.6934 195 -74.6062
196 -74.4908 197 -73.9380 198 -74.9247 199 -74.4935 200 -73.9379
201 -75.3181 202 -74.7687 203 -74.7641 204 -75.4629 205 -75.0118
206 -74.1755 207 -74.4001 208 -75.0294 209 -74.4913 210 -74.6217
211 -74.6423 212 -74.5039 213 -73.9400 214 -74.7157 215 -74.6276
216 -73.9377 217 -74.1044 218 -88.8429 219 -52.9431 220 -53.1763
221 -52.8844 222 -37.3611 223 -37.1228 224 -37.7769 225 -37.4963
226 -37.2766 227 -38.4351 228 -37.5885 229 -36.9547 230 -37.1212
231 -37.0918 232 -93.3325
E-fermi : -0.3737 XC(G=0): -6.4244 alpha+bet : -6.7684
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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
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Alpha Z 3521.28570 3521.28570 3521.28570
Ewald 711716.49225711239.76310************ 67.16836 -1.57639 -15.54658
Hartree759668.38102759213.35038************ -20.04252 9.30774 -27.09214
E(xc) -9018.24222 -9018.48221 -9027.76216 0.19487 -0.21951 -0.19074
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n-local -5677.58986 -5674.07156 -5564.95112 11.06369 4.44404 0.79625
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Kinetic 32374.91561 32379.94151 31905.23122 -18.32353 -0.01110 14.56410
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -75.3123626 -79.4774759 -124.4706862 0.4920396 1.6156378 5.3090240
in kB -25.4511227 -26.8586845 -42.0637276 0.1662803 0.5459900 1.7941360
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 4741.00
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0.706E+02 0.624E+02 -.242E+03 -.760E+02 -.668E+02 0.238E+03 0.539E+01 0.447E+01 0.369E+01 -.755E-05 -.588E-04 0.822E-04
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-----------------------------------------------------------------------------------------------
0.365E+01 -.569E+01 0.136E+03 -.580E-11 -.113E-11 -.114E-11 -.360E+01 0.571E+01 -.136E+03 0.124E-03 -.191E-03 0.212E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.05524 2.27496 14.64623 -0.009183 -0.025518 -0.014719
2.34651 4.59020 6.77556 -0.010093 0.004899 -2.368116
0.06518 2.25221 11.41245 -0.004574 -0.004333 0.007394
2.34651 4.59020 9.71755 -0.016416 0.013578 -0.885232
0.04062 2.28431 8.24656 -0.076476 0.052310 1.437386
2.37525 4.58013 12.58378 0.030304 -0.027561 -0.022981
0.04062 2.28431 5.30457 -0.000971 -0.001259 3.267683
2.38634 4.58468 15.44969 0.070555 -0.091237 -0.072441
0.11945 6.81286 14.56746 0.189626 -0.239397 -0.247785
2.34651 9.20198 6.77556 -0.010994 0.005001 -2.358174
0.04711 6.89573 11.39306 0.027194 -0.037302 -0.067367
2.34651 9.20198 9.71755 0.211858 -0.208024 -0.933003
0.04062 6.89610 8.24656 0.028469 -0.018527 1.280949
2.38541 9.16213 12.58623 0.064589 0.010161 -0.052301
0.04062 6.89610 5.30457 0.001830 -0.007344 3.255563
2.34526 9.19603 15.45147 0.157218 0.006885 -0.077069
0.02215 11.49141 14.64503 0.160305 0.278788 -0.011710
2.34651 13.81377 6.77556 -0.014132 0.005910 -2.357163
0.06210 11.46079 11.42120 0.028525 0.027979 -0.042157
2.34651 13.81377 9.71755 0.133468 -0.166099 -0.906311
0.04062 11.50787 8.24656 -0.034479 0.138465 1.473804
2.35497 13.78899 12.58005 0.032401 -0.011544 -0.002744
0.04062 11.50787 5.30457 0.007774 0.010841 3.262598
2.34559 13.80191 15.45405 0.073294 -0.007455 -0.019486
4.64925 2.28204 14.62245 0.062073 -0.059681 -0.003436
6.95829 4.59020 6.77556 -0.000463 0.009939 -2.355100
4.65201 2.28630 11.39381 0.034714 -0.024682 0.033303
6.95829 4.59020 9.71755 0.220764 -0.213832 -0.875063
4.65240 2.28431 8.24656 0.016323 -0.010629 1.321466
6.99958 4.55567 12.58449 0.007932 0.001187 0.012737
4.65240 2.28431 5.30457 -0.003214 -0.003039 3.265312
6.97096 4.59065 15.44953 0.051666 0.015621 -0.035615
4.70970 6.94633 14.64541 0.165939 0.084861 -0.086535
6.95829 9.20198 6.77556 -0.003630 -0.002393 -2.392879
4.70534 6.87210 11.42097 0.028294 0.006540 0.017198
6.95829 9.20198 9.71755 0.194706 -0.140627 -0.257566
4.65240 6.89610 8.24656 -0.112698 0.070400 1.480443
6.96370 9.14969 12.68760 0.026379 0.058531 0.116534
4.65240 6.89610 5.30457 -0.006252 -0.007694 3.280787
7.00069 9.23231 15.69731 -0.068462 -0.008377 1.288184
4.60071 11.54068 14.55392 0.218873 -0.104458 0.113723
6.95829 13.81377 6.77556 -0.008553 0.014233 -2.357224
4.68258 11.47218 11.39605 0.017172 0.001536 0.047892
6.95829 13.81377 9.71755 0.130965 -0.101545 -0.911536
4.65240 11.50787 8.24656 -0.098177 0.088405 1.358168
6.94303 13.83292 12.58044 0.070731 -0.099876 0.065332
4.65240 11.50787 5.30457 -0.004725 0.002220 3.278612
6.93506 13.82821 15.45280 0.127957 -0.153744 -0.035273
9.27063 2.28056 14.62700 -0.030730 -0.030547 0.005553
11.57007 4.59020 6.77556 -0.011488 0.006636 -2.362850
9.30527 2.24656 11.41351 -0.018365 -0.009351 0.013067
11.57007 4.59020 9.71755 0.140472 -0.173969 -0.951165
9.26418 2.28431 8.24656 -0.092595 0.086619 1.456523
11.60997 4.55204 12.58113 -0.053813 -0.027476 -0.013512
9.26418 2.28431 5.30457 0.001845 0.000723 3.269276
11.58397 4.57627 15.45654 -0.111676 0.002194 0.040396
9.33264 6.85972 14.57056 -0.344802 -0.036828 0.185350
11.57007 9.20198 6.77556 -0.008041 0.001254 -2.409453
9.29443 6.88426 11.40324 -0.041351 -0.011154 0.028702
11.57007 9.20198 9.71755 0.167713 -0.143722 -0.597618
9.26418 6.89610 8.24656 -0.078065 -0.013512 1.368878
11.58923 9.18281 12.64265 -0.139948 0.069440 -0.271164
9.26418 6.89610 5.30457 0.003835 -0.000514 3.261134
11.64985 9.11972 15.58943 -1.104265 0.595968 -0.328399
9.13611 11.57056 14.50794 0.201295 -0.360751 0.394099
11.57007 13.81377 6.77556 0.000916 0.007049 -2.361490
9.27594 11.43634 11.38654 -0.117673 0.082182 0.162987
11.57007 13.81377 9.71755 0.205212 -0.226103 -0.815407
9.26418 11.50787 8.24656 -0.089095 0.178583 1.265701
11.59552 13.76058 12.58323 -0.059754 0.015598 -0.004154
9.26418 11.50787 5.30457 0.002317 0.009836 3.258768
11.56834 13.80715 15.44948 -0.140428 -0.026351 0.033611
1.43947 3.65126 14.24406 0.015781 0.028267 0.025384
3.64750 3.28922 6.77556 2.319186 -2.323535 -0.840577
1.04553 1.27941 6.77556 -2.298912 2.308420 -0.851969
3.28145 0.90063 14.23473 -0.016398 0.001855 0.010777
1.44456 3.67125 11.26491 0.009233 0.010876 0.005206
3.64750 3.28922 9.71755 1.804411 -1.807730 0.179546
1.04553 1.27941 9.71755 -1.802538 1.821001 0.219521
3.25739 0.89393 11.25880 -0.004169 -0.002649 -0.000101
1.34161 3.58530 8.24656 1.820641 1.821129 0.161140
3.75411 3.18783 12.76596 -0.027469 0.015367 0.008715
0.95986 1.36527 12.76480 -0.010078 0.002227 0.009157
3.35142 0.98333 8.24656 -1.802602 -1.784775 0.147785
1.34161 3.58530 5.30457 -0.352934 -0.345529 -0.223218
3.68474 3.24999 15.84286 -0.054602 0.062145 0.037150
1.03420 1.29768 15.85135 -0.004752 0.010813 0.010706
3.35142 0.98333 5.30457 0.351770 0.349004 -0.227838
1.44996 8.24734 14.22408 -0.069761 -0.055225 0.027876
3.64750 7.90100 6.77556 2.319646 -2.314329 -0.855937
1.04553 5.89119 6.77556 -2.310167 2.313440 -0.835372
3.29469 5.51235 14.23326 -0.036629 -0.020711 0.033886
1.43830 8.27738 11.25394 -0.008656 -0.012144 0.017117
3.64750 7.90100 9.71755 1.718377 -1.672473 0.030067
1.04553 5.89119 9.71755 -1.762897 1.762706 0.192122
3.26990 5.49868 11.26013 -0.007557 -0.008597 0.010821
1.34161 8.19708 8.24656 1.754698 1.785938 0.139897
3.76169 7.80088 12.76558 -0.047249 0.021083 0.010850
0.96102 5.97894 12.75683 -0.048474 0.044042 0.086121
3.35142 5.59511 8.24656 -1.808887 -1.813268 0.156498
1.34161 8.19708 5.30457 -0.352980 -0.347367 -0.224318
3.66060 7.89292 15.85016 -0.077109 0.046406 0.073859
1.06351 5.86902 15.84353 -0.084284 0.101029 -0.028583
3.35142 5.59511 5.30457 0.352032 0.359131 -0.227800
1.42038 12.87776 14.23023 -0.066477 -0.071020 0.009175
3.64750 12.51278 6.77556 2.324935 -2.313175 -0.849203
1.04553 10.50297 6.77556 -2.297086 2.304721 -0.853709
3.22679 10.13408 14.20787 -0.079259 -0.068427 0.031775
1.42980 12.89648 11.25791 -0.016522 -0.018021 0.000600
3.64750 12.51278 9.71755 1.720970 -1.705629 0.041380
1.04553 10.50297 9.71755 -1.837206 1.795248 0.267432
3.26435 10.10765 11.25657 -0.021039 -0.025844 0.023312
1.34161 12.80886 8.24656 1.790710 1.794206 0.134395
3.74045 12.41647 12.72874 -0.039649 0.014114 -0.038413
0.94730 10.57117 12.75642 -0.031859 -0.002550 0.051338
3.35142 10.20689 8.24656 -1.791302 -1.795724 0.138724
1.34161 12.80886 5.30457 -0.352361 -0.354402 -0.224094
3.63541 12.51798 15.84949 -0.085406 0.077986 0.074296
1.03354 10.51050 15.84028 -0.084525 -0.007323 0.049661
3.35142 10.20689 5.30457 0.351911 0.339084 -0.230415
6.03441 3.64744 14.24320 0.001028 0.013071 0.006129
8.25928 3.28922 6.77556 2.306753 -2.320234 -0.858666
5.65731 1.27941 6.77556 -2.322766 2.315964 -0.840669
7.87958 0.91216 14.23955 0.025075 0.052621 -0.015832
6.04446 3.67055 11.25575 0.004213 0.010150 -0.006233
8.25928 3.28922 9.71755 1.675662 -1.690782 0.019320
5.65731 1.27941 9.71755 -1.815430 1.795112 0.188814
7.88009 0.88157 11.25839 0.007494 0.029514 -0.026092
5.95339 3.58530 8.24656 1.779081 1.801857 0.138348
8.36247 3.17349 12.75529 0.012161 0.001624 -0.000133
5.56963 1.37526 12.74887 -0.017413 0.014408 -0.023440
7.96320 0.98333 8.24656 -1.796274 -1.811471 0.137942
5.95339 3.58530 5.30457 -0.345796 -0.346968 -0.227846
8.28211 3.25537 15.83503 -0.010194 0.016724 0.009263
5.63503 1.30004 15.84494 -0.064887 0.073525 0.005928
7.96320 0.98333 5.30457 0.355949 0.345598 -0.223667
6.03502 8.26736 14.32266 -0.153470 -0.150965 -0.148367
8.25928 7.90100 6.77556 2.309195 -2.310409 -0.845061
5.65731 5.89119 6.77556 -2.312020 2.301262 -0.856168
7.90822 5.46104 14.20808 -0.016354 -0.021594 0.008360
6.05987 8.28802 11.29227 -0.029431 -0.026037 -0.034718
8.25928 7.90100 9.71755 1.713759 -1.678377 0.125453
5.65731 5.89119 9.71755 -1.805733 1.837611 0.262180
7.87997 5.49654 11.26024 -0.003308 -0.003144 -0.000383
5.95339 8.19708 8.24656 1.844130 1.846228 0.188458
8.37096 7.79737 12.76291 0.060880 -0.017039 -0.033432
5.58471 5.97736 12.76543 -0.006861 -0.009974 -0.002665
7.96320 5.59511 8.24656 -1.777620 -1.761446 0.136658
5.95339 8.19708 5.30457 -0.343866 -0.342610 -0.225320
8.30510 7.78410 15.66439 0.287821 -0.318186 -0.337035
5.65368 5.88650 15.84272 -0.016774 -0.014354 0.050999
7.96320 5.59511 5.30457 0.356359 0.357273 -0.227784
6.01697 12.92356 14.21917 -0.009851 0.023774 -0.014411
8.25928 12.51278 6.77556 2.321464 -2.323377 -0.833495
5.65731 10.50297 6.77556 -2.309390 2.302831 -0.849409
7.88914 10.14010 14.31956 0.056285 0.091887 -0.210390
6.05371 12.89748 11.26176 -0.016154 -0.001242 -0.022483
8.25928 12.51278 9.71755 1.746965 -1.812431 0.075273
5.65731 10.50297 9.71755 -1.790527 1.786019 0.273418
7.86680 10.10241 11.30133 -0.025327 -0.038423 -0.032940
5.95339 12.80886 8.24656 1.799994 1.782628 0.144120
8.36312 12.40368 12.78383 0.042130 -0.017383 -0.038396
5.56404 10.59284 12.75539 -0.027576 0.010622 -0.052332
7.96320 10.20689 8.24656 -1.806347 -1.829540 0.203185
5.95339 12.80886 5.30457 -0.346391 -0.356816 -0.228978
8.26833 12.52058 15.81362 -0.239373 0.248183 0.036646
5.54732 10.54460 15.65462 -0.331124 0.264772 -0.243905
7.96320 10.20689 5.30457 0.355523 0.337889 -0.224191
10.65264 3.64394 14.23375 0.019840 0.022513 0.004800
12.87106 3.28922 6.77556 2.315872 -2.322831 -0.851843
10.26909 1.27941 6.77556 -2.303015 2.303935 -0.854459
12.50928 0.90453 14.24624 0.023227 0.010857 -0.001547
10.66811 3.66415 11.25685 0.006549 0.014539 0.009823
12.87106 3.28922 9.71755 1.730940 -1.731625 0.060046
10.26909 1.27941 9.71755 -1.808844 1.807228 0.245217
12.49129 0.88085 11.26274 0.007013 0.010290 -0.000983
10.56517 3.58530 8.24656 1.813310 1.812819 0.140411
12.97780 3.18277 12.75699 -0.004919 0.007534 0.012911
10.18315 1.35987 12.76317 0.015165 -0.000558 -0.001081
12.57498 0.98333 8.24656 -1.813881 -1.794419 0.138476
10.56517 3.58530 5.30457 -0.343590 -0.347203 -0.222221
12.90542 3.25105 15.84922 0.023731 0.004198 -0.000070
10.25141 1.28912 15.83515 0.014696 0.017764 -0.017971
12.57498 0.98333 5.30457 0.339716 0.346314 -0.222205
10.69210 8.26540 14.29331 0.514316 0.307099 0.300346
12.87106 7.90100 6.77556 2.314171 -2.313925 -0.836750
10.26909 5.89119 6.77556 -2.313333 2.312190 -0.841140
12.52158 5.47988 14.21961 0.092722 0.090887 0.007403
10.66627 8.29513 11.28246 0.045027 0.030085 0.054756
12.87106 7.90100 9.71755 1.729345 -1.735961 0.226360
10.26909 5.89119 9.71755 -1.787986 1.835341 0.228072
12.49508 5.49440 11.25620 0.016047 0.014674 0.007988
10.56517 8.19708 8.24656 1.838323 1.848090 0.215561
12.97545 7.80158 12.74205 -0.008529 0.022420 0.073932
10.19844 5.97336 12.73744 0.030830 -0.003440 -0.022712
12.57498 5.59511 8.24656 -1.798739 -1.763109 0.151478
10.56517 8.19708 5.30457 -0.344872 -0.347013 -0.217500
12.97475 7.81620 15.72729 -0.257111 0.282243 0.478598
10.29709 5.85595 15.84742 0.079658 -0.042901 -0.011213
12.57498 5.59511 5.30457 0.342981 0.359299 -0.222514
10.65210 12.89816 14.22163 0.094720 0.058650 -0.009930
12.87106 12.51278 6.77556 2.314789 -2.308799 -0.855634
10.26909 10.50297 6.77556 -2.311597 2.309670 -0.830123
12.49958 10.12606 14.31372 -0.294512 -0.407817 0.360524
10.65658 12.88775 11.26039 0.031129 0.020622 -0.001694
12.87106 12.51278 9.71755 1.657347 -1.701402 0.018918
10.26909 10.50297 9.71755 -1.879056 1.804566 0.353716
12.47655 10.10806 11.28003 -0.012335 -0.030011 0.049016
10.56517 12.80886 8.24656 1.769443 1.760972 0.141754
12.97034 12.39916 12.77524 0.016669 -0.054719 0.047262
10.17172 10.58928 12.76230 0.125050 -0.088877 -0.066772
12.57498 10.20689 8.24656 -1.868075 -1.866170 0.205346
10.56517 12.80886 5.30457 -0.348799 -0.357963 -0.224582
12.90168 12.51165 15.84344 0.116721 -0.124904 -0.050646
10.24425 10.58036 15.79465 -1.026805 -0.952761 1.403915
12.57498 10.20689 5.30457 0.337975 0.336548 -0.216728
7.16260 9.41951 17.49835 0.173883 0.109738 1.981121
6.48082 9.30527 19.61634 -0.939970 -0.338239 -4.518003
5.59406 7.70058 19.49484 2.422302 0.564165 -0.223745
7.41539 9.40512 21.06652 3.288220 1.048806 -1.124711
5.45186 10.77837 19.52845 1.428062 0.822013 -0.206202
5.10249 7.61141 18.59970 -1.452548 -0.125427 -2.583925
6.22130 6.83670 19.56177 0.823203 -0.696406 0.189699
4.90226 7.64411 20.24589 -2.078915 -0.133680 2.377319
8.07330 8.59036 21.08054 1.611347 -1.246616 0.368479
7.93488 10.34845 21.15206 0.633978 0.376297 -0.005171
6.82338 9.34523 21.87719 -2.642729 -0.361033 2.995541
4.67375 10.71774 20.21179 -1.831123 -0.195498 1.680838
5.99129 11.70618 19.74208 0.210665 0.072168 -0.060843
5.04097 10.83386 18.57287 -0.921223 0.378941 -1.985683
9.22735 10.08067 17.09397 1.689849 -0.144394 -0.631288
10.54337 9.03143 18.74367 -0.340416 0.508177 -1.385446
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total drift: 0.049461 0.018347 0.233222
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
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free energy TOTEN = -1959.7945406804 eV
energy without entropy= -1959.8638477067 energy(sigma->0) = -1959.81764302
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volume of typ 1: 19.4 %
volume of typ 2: 5.0 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.0 %
volume of typ 6: 0.1 %