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 23:54:43
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 0.005 0.165 0.590- 182 1.83 87 1.84 172 1.99 73 1.99 178 2.28 83 2.28 3 3.23 24 3.35
56 3.36 72 3.37 8 3.38
2 0.171 0.332 0.272- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.006 0.163 0.459- 83 1.84 178 1.88 176 1.97 77 1.98 79 2.18 174 2.24 5 3.17 1 3.23
22 3.45 54 3.45 70 3.48
4 0.171 0.332 0.391- 78 1.84 95 1.84 77 2.01 96 2.02 100 2.05 81 2.05 6 2.87 2 2.94
5 0.004 0.166 0.332- 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 0.174 0.331 0.507- 96 1.84 77 1.85 82 1.96 99 2.01 92 2.11 73 2.13 4 2.87 8 2.87
27 3.45 35 3.47 11 3.48
7 0.004 0.166 0.213- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.173 0.332 0.623- 92 1.78 73 1.79 103 1.89 86 1.90 6 2.87 9 3.32 25 3.35 1 3.38
33 3.40
9 0.008 0.495 0.588- 198 1.83 103 1.85 89 1.99 188 1.99 99 2.21 194 2.28 11 3.19 8 3.32
56 3.37 16 3.37 64 3.39
10 0.171 0.666 0.272- 90 1.84 107 1.84 101 2.05 120 2.05 116 2.05 97 2.05 12 2.94
11 0.006 0.498 0.459- 99 1.86 194 1.87 93 1.97 192 1.98 95 2.19 190 2.22 13 3.16 9 3.19
14 3.47 62 3.47 54 3.47 6 3.48
12 0.171 0.666 0.391- 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 0.004 0.499 0.332- 97 1.84 196 1.84 190 2.05 95 2.05 186 2.05 91 2.05 15 2.94 11 3.16
14 0.174 0.663 0.507- 112 1.85 93 1.86 98 1.94 115 2.02 108 2.08 89 2.11 16 2.87 12 2.87
35 3.46 11 3.47 43 3.47 19 3.47
15 0.004 0.499 0.213- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.171 0.666 0.623- 108 1.79 89 1.79 102 1.89 119 1.90 14 2.87 33 3.36 17 3.36 9 3.37
41 3.38
17 0.004 0.832 0.590- 214 1.84 119 1.85 204 1.97 105 2.00 210 2.26 115 2.29 19 3.22 72 3.36
16 3.36 24 3.37 64 3.37
18 0.171 0.999 0.272- 75 1.84 106 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.006 0.829 0.460- 115 1.83 210 1.89 208 1.97 109 1.99 111 2.19 206 2.25 21 3.17 17 3.22
70 3.46 62 3.46 22 3.47 14 3.47
20 0.171 0.999 0.391- 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 0.004 0.832 0.332- 113 1.84 212 1.84 206 2.05 111 2.05 107 2.05 202 2.05 23 2.94 19 3.17
22 0.172 0.997 0.507- 109 1.85 80 1.85 114 1.95 83 2.00 105 2.11 76 2.12 20 2.86 24 2.88
3 3.45 19 3.47 27 3.47
23 0.004 0.832 0.213- 117 1.84 216 1.84 202 2.05 107 2.05 21 2.94
24 0.171 0.999 0.623- 105 1.79 76 1.80 118 1.86 87 1.91 22 2.88 41 3.32 1 3.35 25 3.37
17 3.37
25 0.338 0.165 0.589- 86 1.84 135 1.85 121 1.98 76 1.98 82 2.25 131 2.27 27 3.22 8 3.35
48 3.35 24 3.37 32 3.37
26 0.504 0.332 0.272- 122 1.84 139 1.84 133 2.05 152 2.05 148 2.05 129 2.05 28 2.94
27 0.339 0.165 0.459- 131 1.86 82 1.88 125 1.97 80 1.98 127 2.19 78 2.22 29 3.16 25 3.22
6 3.45 46 3.46 30 3.47 22 3.47
28 0.504 0.332 0.391- 126 1.84 143 1.84 125 2.01 144 2.01 129 2.05 148 2.05 30 2.87 26 2.94
29 0.337 0.166 0.332- 84 1.84 129 1.84 127 2.05 78 2.05 74 2.05 123 2.05 31 2.94 27 3.16
30 0.507 0.330 0.507- 144 1.85 125 1.86 130 1.95 147 2.01 140 2.08 121 2.12 28 2.87 32 2.87
35 3.46 51 3.47 27 3.47 59 3.47
31 0.337 0.166 0.213- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.505 0.332 0.623- 140 1.78 121 1.79 151 1.89 134 1.91 30 2.87 33 3.36 49 3.36 25 3.37
57 3.39
33 0.341 0.502 0.590- 102 1.86 151 1.86 137 1.90 92 2.05 98 2.28 147 2.29 35 3.23 32 3.36
16 3.36 40 3.39 8 3.40
34 0.504 0.666 0.272- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.342 0.498 0.460- 147 1.84 98 1.89 141 1.96 96 2.00 143 2.19 94 2.26 37 3.18 33 3.23
38 3.46 14 3.46 30 3.46 6 3.47
36 0.504 0.666 0.391- 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 0.337 0.499 0.332- 100 1.84 145 1.84 94 2.05 143 2.05 90 2.05 139 2.05 39 2.94 35 3.18
38 0.506 0.662 0.511- 141 1.88 160 1.90 146 1.95 163 2.02 137 2.10 156 2.12 36 2.97 40 3.01
35 3.46
39 0.337 0.499 0.213- 104 1.84 149 1.84 90 2.05 139 2.05 37 2.94
40 0.505 0.667 0.632- 217 1.82 156 1.88 137 1.92 167 1.94 150 1.96 38 3.01 65 3.37 33 3.39
41 0.334 0.835 0.586- 167 1.77 118 1.89 108 2.00 153 2.00 114 2.19 163 2.25 43 3.16 24 3.32
16 3.38 48 3.39
42 0.504 0.999 0.272- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.340 0.830 0.459- 163 1.84 114 1.89 112 1.97 157 1.98 159 2.17 110 2.24 45 3.15 41 3.16
14 3.47 46 3.47
44 0.504 0.999 0.391- 127 1.84 158 1.84 128 2.01 157 2.01 132 2.05 161 2.05 46 2.87 42 2.94
45 0.337 0.832 0.332- 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 0.505 0.999 0.507- 157 1.85 128 1.85 131 1.98 162 1.99 153 2.09 124 2.12 44 2.87 48 2.87
27 3.46 51 3.46 43 3.47
47 0.337 0.832 0.213- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.503 0.999 0.623- 153 1.79 124 1.79 135 1.89 166 1.90 46 2.87 65 3.32 25 3.35 49 3.37
41 3.39
49 0.671 0.165 0.589- 134 1.84 183 1.84 169 1.98 124 1.99 130 2.27 179 2.27 51 3.21 72 3.36
56 3.36 32 3.36 48 3.37
50 0.837 0.332 0.272- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.674 0.163 0.460- 179 1.84 130 1.88 173 1.97 128 1.98 175 2.18 126 2.25 53 3.17 49 3.21
46 3.46 54 3.46 70 3.46 30 3.47
52 0.837 0.332 0.391- 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 0.671 0.166 0.332- 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 0.841 0.329 0.507- 192 1.85 173 1.85 178 1.94 195 2.01 188 2.10 169 2.11 52 2.86 56 2.88
3 3.45 51 3.46 11 3.47
55 0.671 0.166 0.213- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94
56 0.838 0.332 0.623- 188 1.80 169 1.80 199 1.85 182 1.92 54 2.88 57 3.33 1 3.36 49 3.36
9 3.37
57 0.675 0.496 0.587- 150 1.76 199 1.89 185 1.99 140 2.02 195 2.22 146 2.24 59 3.17 56 3.33
64 3.39 32 3.39
58 0.837 0.666 0.272- 186 1.84 203 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.673 0.498 0.459- 195 1.85 146 1.89 189 1.97 144 1.98 191 2.18 142 2.23 61 3.15 57 3.17
30 3.47 62 3.48
60 0.837 0.666 0.391- 190 1.84 207 1.84 208 2.02 189 2.02 193 2.05 212 2.05 62 2.90 58 2.94
61 0.671 0.499 0.332- 193 1.84 148 1.84 191 2.05 142 2.05 138 2.05 187 2.05 63 2.94 59 3.15
62 0.840 0.664 0.508- 189 1.86 208 1.86 194 1.95 211 2.01 185 2.09 204 2.12 60 2.90 64 2.91
19 3.46 67 3.46 11 3.47 59 3.48
63 0.671 0.499 0.213- 197 1.84 152 1.84 187 2.05 138 2.05 61 2.94
64 0.841 0.662 0.626- 185 1.81 204 1.81 198 1.88 215 1.97 62 2.91 17 3.37 57 3.39 9 3.39
65 0.665 0.833 0.587- 166 1.84 156 1.90 215 1.92 201 2.04 162 2.15 211 2.27 67 3.17 48 3.32
40 3.37 72 3.42
66 0.837 0.999 0.272- 171 1.84 202 1.84 184 2.05 213 2.05 209 2.05 180 2.05 68 2.94
67 0.672 0.828 0.459- 211 1.84 162 1.91 160 1.95 205 2.00 207 2.17 158 2.24 69 3.16 65 3.17
62 3.46
68 0.837 0.999 0.391- 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 0.671 0.832 0.332- 209 1.84 164 1.84 207 2.05 158 2.05 203 2.05 154 2.05 71 2.94 67 3.16
70 0.839 0.995 0.507- 205 1.84 176 1.86 210 1.95 179 2.02 201 2.09 172 2.13 68 2.87 72 2.87
19 3.46 51 3.46 3 3.48
71 0.671 0.832 0.213- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.837 0.998 0.623- 201 1.78 172 1.79 183 1.90 214 1.90 70 2.87 17 3.36 49 3.36 1 3.37
65 3.42
73 0.105 0.265 0.574- 8 1.79 1 1.99 6 2.13
74 0.265 0.238 0.272- 2 1.84 31 2.05 29 2.05
75 0.077 0.093 0.272- 18 1.84 7 2.05 5 2.05
76 0.238 0.066 0.573- 24 1.80 25 1.98 22 2.12
77 0.106 0.266 0.454- 6 1.85 3 1.98 4 2.01
78 0.265 0.238 0.391- 4 1.84 29 2.05 27 2.22
79 0.077 0.093 0.391- 20 1.84 5 2.05 3 2.18
80 0.237 0.065 0.453- 22 1.85 27 1.98 20 2.01
81 0.098 0.260 0.332- 5 1.84 4 2.05 2 2.05
82 0.273 0.231 0.514- 27 1.88 6 1.96 25 2.25
83 0.071 0.099 0.514- 3 1.84 22 2.00 1 2.28
84 0.243 0.072 0.332- 29 1.84 20 2.05 18 2.05
85 0.098 0.260 0.213- 7 1.84 2 2.05
86 0.267 0.236 0.638- 25 1.84 8 1.90
87 0.076 0.094 0.639- 1 1.84 24 1.91
88 0.243 0.072 0.213- 31 1.84 18 2.05
89 0.105 0.597 0.573- 16 1.79 9 1.99 14 2.11
90 0.265 0.572 0.272- 10 1.84 39 2.05 37 2.05
91 0.077 0.426 0.272- 2 1.84 15 2.05 13 2.05
92 0.239 0.399 0.574- 8 1.78 33 2.05 6 2.11
93 0.105 0.599 0.453- 14 1.86 11 1.97 12 2.01
94 0.265 0.572 0.391- 12 1.84 37 2.05 35 2.26
95 0.077 0.426 0.391- 4 1.84 13 2.05 11 2.19
96 0.238 0.398 0.453- 6 1.84 35 2.00 4 2.02
97 0.098 0.593 0.332- 13 1.84 12 2.05 10 2.05
98 0.273 0.564 0.514- 35 1.89 14 1.94 33 2.28
99 0.071 0.433 0.514- 11 1.86 6 2.01 9 2.21
100 0.243 0.405 0.332- 37 1.84 4 2.05 2 2.05
101 0.098 0.593 0.213- 15 1.84 10 2.05
102 0.265 0.571 0.639- 33 1.86 16 1.89
103 0.077 0.426 0.638- 9 1.85 8 1.89
104 0.243 0.405 0.213- 39 1.84 2 2.05
105 0.104 0.932 0.573- 24 1.79 17 2.00 22 2.11
106 0.265 0.905 0.272- 18 1.84 47 2.05 45 2.05
107 0.077 0.760 0.272- 10 1.84 23 2.05 21 2.05
108 0.235 0.733 0.573- 16 1.79 41 2.00 14 2.08
109 0.105 0.933 0.453- 22 1.85 19 1.99 20 2.01
110 0.265 0.905 0.391- 20 1.84 45 2.05 43 2.24
111 0.077 0.760 0.391- 12 1.84 21 2.05 19 2.19
112 0.237 0.731 0.453- 14 1.85 43 1.97 12 2.01
113 0.098 0.926 0.332- 21 1.84 20 2.05 18 2.05
114 0.272 0.898 0.513- 43 1.89 22 1.95 41 2.19
115 0.070 0.765 0.514- 19 1.83 14 2.02 17 2.29
116 0.243 0.738 0.332- 45 1.84 12 2.05 10 2.05
117 0.098 0.926 0.213- 23 1.84 18 2.05
118 0.264 0.906 0.638- 24 1.86 41 1.89
119 0.076 0.761 0.638- 17 1.85 16 1.90
120 0.243 0.738 0.213- 47 1.84 10 2.05
121 0.438 0.264 0.574- 32 1.79 25 1.98 30 2.12
122 0.598 0.238 0.272- 26 1.84 55 2.05 53 2.05
123 0.410 0.093 0.272- 42 1.84 31 2.05 29 2.05
124 0.571 0.066 0.574- 48 1.79 49 1.99 46 2.12
125 0.438 0.266 0.453- 30 1.86 27 1.97 28 2.01
126 0.598 0.238 0.391- 28 1.84 53 2.05 51 2.25
127 0.410 0.093 0.391- 44 1.84 29 2.05 27 2.19
128 0.571 0.064 0.453- 46 1.85 51 1.98 44 2.01
129 0.432 0.260 0.332- 29 1.84 28 2.05 26 2.05
130 0.606 0.230 0.514- 51 1.88 30 1.95 49 2.27
131 0.404 0.100 0.514- 27 1.86 46 1.98 25 2.27
132 0.577 0.072 0.332- 53 1.84 44 2.05 42 2.05
133 0.432 0.260 0.213- 31 1.84 26 2.05
134 0.600 0.236 0.638- 49 1.84 32 1.91
135 0.409 0.094 0.638- 25 1.85 48 1.89
136 0.577 0.072 0.213- 55 1.84 42 2.05
137 0.437 0.598 0.577- 33 1.90 40 1.92 38 2.10
138 0.598 0.572 0.272- 34 1.84 63 2.05 61 2.05
139 0.410 0.426 0.272- 26 1.84 39 2.05 37 2.05
140 0.573 0.396 0.573- 32 1.78 57 2.02 30 2.08
141 0.439 0.600 0.455- 38 1.88 35 1.96 36 2.03
142 0.598 0.572 0.391- 36 1.84 61 2.05 59 2.23
143 0.410 0.426 0.391- 28 1.84 37 2.05 35 2.19
144 0.571 0.398 0.453- 30 1.85 59 1.98 28 2.01
145 0.432 0.593 0.332- 37 1.84 36 2.05 34 2.05
146 0.606 0.564 0.514- 59 1.89 38 1.95 57 2.24
147 0.405 0.433 0.514- 35 1.84 30 2.01 33 2.29
148 0.577 0.405 0.332- 61 1.84 28 2.05 26 2.05
149 0.432 0.593 0.213- 39 1.84 34 2.05
150 0.603 0.565 0.631- 57 1.76 40 1.96
151 0.410 0.426 0.639- 33 1.86 32 1.89
152 0.577 0.405 0.213- 63 1.84 26 2.05
153 0.437 0.935 0.573- 48 1.79 41 2.00 46 2.09
154 0.598 0.905 0.272- 42 1.84 71 2.05 69 2.05
155 0.410 0.760 0.272- 34 1.84 47 2.05 45 2.05
156 0.572 0.733 0.577- 40 1.88 65 1.90 38 2.12
157 0.439 0.933 0.453- 46 1.85 43 1.98 44 2.01
158 0.598 0.905 0.391- 44 1.84 69 2.05 67 2.24
159 0.410 0.760 0.391- 36 1.84 45 2.05 43 2.17
160 0.570 0.731 0.455- 38 1.90 67 1.95 36 2.04
161 0.432 0.926 0.332- 45 1.84 44 2.05 42 2.05
162 0.606 0.897 0.515- 67 1.91 46 1.99 65 2.15
163 0.404 0.766 0.514- 43 1.84 38 2.02 41 2.25
164 0.577 0.738 0.332- 69 1.84 36 2.05 34 2.05
165 0.432 0.926 0.213- 47 1.84 42 2.05
166 0.599 0.905 0.638- 65 1.84 48 1.90
167 0.403 0.764 0.631- 41 1.77 40 1.94
168 0.577 0.738 0.213- 71 1.84 34 2.05
169 0.771 0.264 0.573- 56 1.80 49 1.98 54 2.11
170 0.932 0.238 0.272- 50 1.84 7 2.05 5 2.05
171 0.743 0.093 0.272- 66 1.84 55 2.05 53 2.05
172 0.905 0.066 0.574- 72 1.79 1 1.99 70 2.13
173 0.772 0.265 0.453- 54 1.85 51 1.97 52 2.01
174 0.932 0.238 0.391- 52 1.84 5 2.05 3 2.24
175 0.743 0.093 0.391- 68 1.84 53 2.05 51 2.18
176 0.904 0.064 0.453- 70 1.86 3 1.97 68 2.01
177 0.765 0.260 0.332- 53 1.84 52 2.05 50 2.05
178 0.939 0.231 0.514- 3 1.88 54 1.94 1 2.28
179 0.737 0.099 0.514- 51 1.84 70 2.02 49 2.27
180 0.910 0.072 0.332- 5 1.84 68 2.05 66 2.05
181 0.765 0.260 0.213- 55 1.84 50 2.05
182 0.934 0.236 0.639- 1 1.83 56 1.92
183 0.743 0.094 0.638- 49 1.84 72 1.90
184 0.910 0.072 0.213- 7 1.84 66 2.05
185 0.774 0.598 0.574- 64 1.81 57 1.99 62 2.09
186 0.932 0.572 0.272- 58 1.84 15 2.05 13 2.05
187 0.743 0.426 0.272- 50 1.84 63 2.05 61 2.05
188 0.906 0.398 0.573- 56 1.80 9 1.99 54 2.10
189 0.772 0.600 0.454- 62 1.86 59 1.97 60 2.02
190 0.932 0.572 0.391- 60 1.84 13 2.05 11 2.22
191 0.743 0.426 0.391- 52 1.84 61 2.05 59 2.18
192 0.905 0.398 0.453- 54 1.85 11 1.98 52 2.01
193 0.765 0.593 0.332- 61 1.84 60 2.05 58 2.05
194 0.939 0.564 0.513- 11 1.87 62 1.95 9 2.28
195 0.738 0.432 0.513- 59 1.85 54 2.01 57 2.22
196 0.910 0.405 0.332- 13 1.84 52 2.05 50 2.05
197 0.765 0.593 0.213- 63 1.84 58 2.05
198 0.937 0.567 0.636- 9 1.83 64 1.88
199 0.745 0.424 0.639- 56 1.85 57 1.89
200 0.910 0.405 0.213- 15 1.84 50 2.05
201 0.771 0.932 0.573- 72 1.78 65 2.04 70 2.09
202 0.932 0.905 0.272- 66 1.84 23 2.05 21 2.05
203 0.743 0.760 0.272- 58 1.84 71 2.05 69 2.05
204 0.905 0.732 0.575- 64 1.81 17 1.97 62 2.12
205 0.772 0.932 0.453- 70 1.84 67 2.00 68 2.02
206 0.932 0.905 0.391- 68 1.84 21 2.05 19 2.25
207 0.743 0.760 0.391- 60 1.84 69 2.05 67 2.17
208 0.904 0.731 0.454- 62 1.86 19 1.97 60 2.02
209 0.765 0.926 0.332- 69 1.84 68 2.05 66 2.05
210 0.939 0.897 0.514- 19 1.89 70 1.95 17 2.26
211 0.737 0.766 0.514- 67 1.84 62 2.01 65 2.27
212 0.910 0.738 0.332- 21 1.84 60 2.05 58 2.05
213 0.765 0.926 0.213- 71 1.84 66 2.05
214 0.934 0.904 0.638- 17 1.84 72 1.90
215 0.743 0.763 0.637- 65 1.92 64 1.97
216 0.910 0.738 0.213- 23 1.84 58 2.05
217 0.512 0.673 0.706- 40 1.82
218 0.463 0.664 0.815- 220 1.71 221 1.78 219 1.83
219 0.399 0.552 0.800- 224 1.01 222 1.01 223 1.06 218 1.83
220 0.498 0.670 0.881- 227 0.99 225 1.04 226 1.08 218 1.71
221 0.402 0.775 0.800- 228 1.03 230 1.03 229 1.09 218 1.78
222 0.381 0.548 0.761- 219 1.01
223 0.438 0.487 0.809- 219 1.06
224 0.337 0.551 0.822- 219 1.01
225 0.538 0.608 0.889- 220 1.04
226 0.537 0.736 0.890- 220 1.08
227 0.442 0.671 0.906- 220 0.99
228 0.337 0.777 0.820- 221 1.03
229 0.443 0.840 0.811- 221 1.09
230 0.389 0.776 0.759- 221 1.03
231 0.620 0.687 0.705-
232 0.694 0.645 0.787-
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)
0.004838100 0.165320340 0.589991160
0.170833300 0.332442240 0.272217220
0.006371120 0.163288330 0.459450200
0.170833300 0.332442240 0.390999310
0.004166630 0.165775570 0.331608270
0.173675330 0.331246100 0.506754140
0.004166630 0.165775570 0.212826180
0.173008240 0.332237960 0.622540690
0.007734500 0.495285480 0.587886690
0.170833300 0.665775570 0.272217220
0.005798480 0.497867560 0.459012160
0.170833300 0.665775570 0.390999310
0.004166630 0.499108910 0.331608270
0.173727220 0.662790430 0.506834040
0.004166630 0.499108910 0.212826180
0.170902220 0.665514630 0.622639200
0.003599620 0.831680140 0.589647400
0.170833300 0.999108910 0.272217220
0.006094210 0.829343880 0.459694590
0.170833300 0.999108910 0.390999310
0.004166630 0.832442240 0.331608270
0.172031990 0.997271670 0.506555370
0.004166630 0.832442240 0.212826180
0.170711060 0.998685380 0.622664440
0.337534760 0.165418060 0.589123690
0.504166630 0.332442240 0.272217220
0.338714080 0.164795890 0.459047280
0.504166630 0.332442240 0.390999310
0.337499960 0.165775570 0.331608270
0.506989760 0.329843460 0.506792360
0.337499960 0.165775570 0.212826180
0.505024080 0.332162800 0.622605290
0.341299040 0.502183670 0.590282880
0.504166630 0.665775570 0.272217220
0.341501980 0.497550920 0.459893840
0.504166630 0.665775570 0.390999310
0.337499960 0.499108910 0.331608270
0.505775830 0.662424020 0.510783270
0.337499960 0.499108910 0.212826180
0.505387310 0.667460920 0.632332450
0.333900080 0.835233610 0.586315330
0.504166630 0.999108910 0.272217220
0.340175680 0.829533940 0.458843140
0.504166630 0.999108910 0.390999310
0.337499960 0.832442240 0.331608270
0.504906330 0.998572740 0.506692300
0.337499960 0.832442240 0.212826180
0.503246180 0.999435070 0.622663940
0.671449400 0.165258080 0.589277810
0.837499960 0.332442240 0.272217220
0.673663220 0.162984650 0.459512230
0.837499960 0.332442240 0.390999310
0.670833300 0.165775570 0.331608270
0.840661210 0.329369700 0.506611550
0.670833300 0.165775570 0.212826180
0.838185900 0.331694740 0.622743570
0.675103400 0.496294160 0.586814370
0.837499960 0.665775570 0.272217220
0.673148310 0.497582150 0.458937710
0.837499960 0.665775570 0.390999310
0.670833300 0.499108910 0.331608270
0.839674270 0.663768380 0.508122550
0.670833300 0.499108910 0.212826180
0.841068330 0.662013630 0.625785480
0.664512750 0.833489810 0.586926550
0.837499960 0.999108910 0.272217220
0.672083810 0.827701880 0.459067070
0.837499960 0.999108910 0.390999310
0.670833300 0.832442240 0.331608270
0.839348670 0.995400390 0.506765560
0.670833300 0.832442240 0.212826180
0.837351650 0.998310400 0.622543640
0.105004970 0.264615400 0.573874170
0.264866630 0.238408910 0.272217220
0.076799960 0.093142240 0.272217220
0.238306820 0.065844530 0.573370850
0.105650340 0.266002620 0.453551310
0.264866630 0.238408910 0.390999310
0.076799960 0.093142240 0.390999310
0.236871980 0.065124900 0.453235180
0.098199960 0.259808910 0.331608270
0.272752020 0.230994160 0.514138270
0.070753060 0.099219350 0.513989050
0.243466630 0.071742240 0.331608270
0.098199960 0.259808910 0.212826180
0.267127460 0.235726860 0.638173030
0.075756840 0.094443280 0.638691460
0.243466630 0.071742240 0.212826180
0.105263000 0.597248860 0.573335300
0.264866630 0.571742240 0.272217220
0.076799960 0.426475570 0.272217220
0.239172110 0.399028950 0.573519110
0.105339680 0.598936930 0.453123470
0.264866630 0.571742240 0.390999310
0.076799960 0.426475570 0.390999310
0.237665120 0.398173980 0.453327500
0.098199960 0.593142240 0.331608270
0.273002000 0.564423120 0.514247850
0.070932310 0.432702520 0.513922000
0.243466630 0.405075570 0.331608270
0.098199960 0.593142240 0.212826180
0.265422420 0.570767280 0.638716550
0.077190730 0.425759350 0.638244350
0.243466630 0.405075570 0.212826180
0.103908730 0.931612280 0.573269400
0.264866630 0.905075570 0.272217220
0.076799960 0.759808910 0.272217220
0.234954570 0.733028830 0.572526020
0.104773420 0.932850610 0.453225770
0.264866630 0.905075570 0.390999310
0.076799960 0.759808910 0.390999310
0.237262950 0.731170020 0.453235210
0.098199960 0.926475570 0.331608270
0.271799600 0.897996400 0.512770880
0.070035430 0.765052380 0.513716110
0.243466630 0.738408910 0.331608270
0.098199960 0.926475570 0.212826180
0.263968840 0.905594210 0.638486250
0.075856600 0.760546600 0.638198360
0.243466630 0.738408910 0.212826180
0.437505650 0.264261880 0.573769930
0.598199960 0.238408910 0.272217220
0.410133300 0.093142240 0.272217220
0.571321660 0.066159610 0.573702610
0.438313670 0.265912060 0.453166860
0.598199960 0.238408910 0.390999310
0.410133300 0.093142240 0.390999310
0.570880720 0.064401120 0.453226600
0.431533300 0.259808910 0.331608270
0.605706180 0.230090110 0.513713090
0.404087110 0.099804010 0.513561290
0.576799960 0.071742240 0.331608270
0.431533300 0.259808910 0.212826180
0.599946990 0.235852080 0.638045830
0.408776140 0.094350390 0.638298170
0.576799960 0.071742240 0.212826180
0.437260340 0.597704450 0.577263010
0.598199960 0.571742240 0.272217220
0.410133300 0.426475570 0.272217220
0.572697320 0.395598540 0.572581860
0.439366800 0.599776500 0.454765700
0.598199960 0.571742240 0.390999310
0.410133300 0.426475570 0.390999310
0.570718120 0.397887800 0.453319320
0.431533300 0.593142240 0.331608270
0.606338730 0.563898340 0.514031220
0.404858200 0.432591200 0.514171140
0.576799960 0.405075570 0.331608270
0.431533300 0.593142240 0.212826180
0.603302500 0.564614480 0.631190220
0.409740510 0.425669620 0.638591400
0.576799960 0.405075570 0.212826180
0.436503990 0.934529380 0.572759590
0.598199960 0.905075570 0.272217220
0.410133300 0.759808910 0.272217220
0.571989490 0.733158650 0.577032370
0.438827190 0.932731090 0.453359790
0.598199960 0.905075570 0.390999310
0.410133300 0.759808910 0.390999310
0.569979340 0.730679560 0.454966940
0.431533300 0.926475570 0.331608270
0.605706680 0.897137400 0.514637710
0.403560390 0.766193390 0.513772530
0.576799960 0.738408910 0.331608270
0.431533300 0.926475570 0.212826180
0.599181030 0.905202030 0.637730980
0.403194220 0.763956040 0.631057720
0.576799960 0.738408910 0.212826180
0.771190290 0.264140840 0.573364130
0.931533300 0.238408910 0.272217220
0.743466630 0.093142240 0.272217220
0.905305800 0.065756380 0.573928840
0.772445530 0.265373340 0.453197560
0.931533300 0.238408910 0.390999310
0.743466630 0.093142240 0.390999310
0.904059220 0.064332330 0.453497510
0.764866630 0.259808910 0.331608270
0.939398760 0.230568190 0.513957380
0.737283310 0.098874110 0.514071820
0.910133300 0.071742240 0.331608270
0.764866630 0.259808910 0.212826180
0.933936380 0.235833630 0.638591030
0.742507110 0.093885910 0.638081980
0.910133300 0.071742240 0.212826180
0.774307950 0.597706490 0.574417120
0.931533300 0.571742240 0.272217220
0.743466630 0.426475570 0.272217220
0.905965400 0.397578650 0.573031760
0.772204840 0.599835370 0.453837250
0.931533300 0.571742240 0.390999310
0.743466630 0.426475570 0.390999310
0.904527250 0.397602620 0.453180770
0.764866630 0.593142240 0.331608270
0.939489630 0.564355750 0.513394600
0.738361180 0.432046370 0.512728470
0.910133300 0.405075570 0.331608270
0.764866630 0.593142240 0.212826180
0.936948860 0.567394080 0.635546880
0.745432230 0.424238750 0.638594750
0.910133300 0.405075570 0.212826180
0.771103230 0.932155920 0.573247080
0.931533300 0.905075570 0.272217220
0.743466630 0.759808910 0.272217220
0.905122190 0.732483020 0.575385410
0.771608990 0.932210680 0.453345620
0.931533300 0.905075570 0.390999310
0.743466630 0.759808910 0.390999310
0.903515470 0.731349260 0.453695410
0.764866630 0.926475570 0.331608270
0.938882500 0.896960890 0.514374330
0.736941690 0.765663230 0.514066420
0.910133300 0.738408910 0.331608270
0.764866630 0.926475570 0.212826180
0.933808140 0.904331190 0.638205390
0.742876550 0.763062640 0.637344170
0.910133300 0.738408910 0.212826180
0.511917300 0.672883920 0.705749130
0.462893750 0.664289850 0.815345450
0.398784570 0.551818650 0.800401650
0.498429030 0.670277700 0.881217720
0.402303590 0.774742650 0.800075230
0.381078780 0.547764170 0.760766910
0.437717630 0.487158550 0.808807440
0.337081630 0.550504000 0.822255640
0.538311080 0.608302780 0.889366490
0.537333700 0.735856770 0.889978310
0.441505200 0.671005500 0.905510150
0.337320160 0.777470940 0.820141580
0.442514390 0.839627700 0.811476480
0.388540190 0.775593280 0.759093610
0.619554110 0.687122790 0.705144940
0.694089770 0.645390770 0.787406260
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
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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)
0.00483810 0.16532034 0.58999116
0.17083330 0.33244224 0.27221722
0.00637112 0.16328833 0.45945020
0.17083330 0.33244224 0.39099931
0.00416663 0.16577557 0.33160827
0.17367533 0.33124610 0.50675414
0.00416663 0.16577557 0.21282618
0.17300824 0.33223796 0.62254069
0.00773450 0.49528548 0.58788669
0.17083330 0.66577557 0.27221722
0.00579848 0.49786756 0.45901216
0.17083330 0.66577557 0.39099931
0.00416663 0.49910891 0.33160827
0.17372722 0.66279043 0.50683404
0.00416663 0.49910891 0.21282618
0.17090222 0.66551463 0.62263920
0.00359962 0.83168014 0.58964740
0.17083330 0.99910891 0.27221722
0.00609421 0.82934388 0.45969459
0.17083330 0.99910891 0.39099931
0.00416663 0.83244224 0.33160827
0.17203199 0.99727167 0.50655537
0.00416663 0.83244224 0.21282618
0.17071106 0.99868538 0.62266444
0.33753476 0.16541806 0.58912369
0.50416663 0.33244224 0.27221722
0.33871408 0.16479589 0.45904728
0.50416663 0.33244224 0.39099931
0.33749996 0.16577557 0.33160827
0.50698976 0.32984346 0.50679236
0.33749996 0.16577557 0.21282618
0.50502408 0.33216280 0.62260529
0.34129904 0.50218367 0.59028288
0.50416663 0.66577557 0.27221722
0.34150198 0.49755092 0.45989384
0.50416663 0.66577557 0.39099931
0.33749996 0.49910891 0.33160827
0.50577583 0.66242402 0.51078327
0.33749996 0.49910891 0.21282618
0.50538731 0.66746092 0.63233245
0.33390008 0.83523361 0.58631533
0.50416663 0.99910891 0.27221722
0.34017568 0.82953394 0.45884314
0.50416663 0.99910891 0.39099931
0.33749996 0.83244224 0.33160827
0.50490633 0.99857274 0.50669230
0.33749996 0.83244224 0.21282618
0.50324618 0.99943507 0.62266394
0.67144940 0.16525808 0.58927781
0.83749996 0.33244224 0.27221722
0.67366322 0.16298465 0.45951223
0.83749996 0.33244224 0.39099931
0.67083330 0.16577557 0.33160827
0.84066121 0.32936970 0.50661155
0.67083330 0.16577557 0.21282618
0.83818590 0.33169474 0.62274357
0.67510340 0.49629416 0.58681437
0.83749996 0.66577557 0.27221722
0.67314831 0.49758215 0.45893771
0.83749996 0.66577557 0.39099931
0.67083330 0.49910891 0.33160827
0.83967427 0.66376838 0.50812255
0.67083330 0.49910891 0.21282618
0.84106833 0.66201363 0.62578548
0.66451275 0.83348981 0.58692655
0.83749996 0.99910891 0.27221722
0.67208381 0.82770188 0.45906707
0.83749996 0.99910891 0.39099931
0.67083330 0.83244224 0.33160827
0.83934867 0.99540039 0.50676556
0.67083330 0.83244224 0.21282618
0.83735165 0.99831040 0.62254364
0.10500497 0.26461540 0.57387417
0.26486663 0.23840891 0.27221722
0.07679996 0.09314224 0.27221722
0.23830682 0.06584453 0.57337085
0.10565034 0.26600262 0.45355131
0.26486663 0.23840891 0.39099931
0.07679996 0.09314224 0.39099931
0.23687198 0.06512490 0.45323518
0.09819996 0.25980891 0.33160827
0.27275202 0.23099416 0.51413827
0.07075306 0.09921935 0.51398905
0.24346663 0.07174224 0.33160827
0.09819996 0.25980891 0.21282618
0.26712746 0.23572686 0.63817303
0.07575684 0.09444328 0.63869146
0.24346663 0.07174224 0.21282618
0.10526300 0.59724886 0.57333530
0.26486663 0.57174224 0.27221722
0.07679996 0.42647557 0.27221722
0.23917211 0.39902895 0.57351911
0.10533968 0.59893693 0.45312347
0.26486663 0.57174224 0.39099931
0.07679996 0.42647557 0.39099931
0.23766512 0.39817398 0.45332750
0.09819996 0.59314224 0.33160827
0.27300200 0.56442312 0.51424785
0.07093231 0.43270252 0.51392200
0.24346663 0.40507557 0.33160827
0.09819996 0.59314224 0.21282618
0.26542242 0.57076728 0.63871655
0.07719073 0.42575935 0.63824435
0.24346663 0.40507557 0.21282618
0.10390873 0.93161228 0.57326940
0.26486663 0.90507557 0.27221722
0.07679996 0.75980891 0.27221722
0.23495457 0.73302883 0.57252602
0.10477342 0.93285061 0.45322577
0.26486663 0.90507557 0.39099931
0.07679996 0.75980891 0.39099931
0.23726295 0.73117002 0.45323521
0.09819996 0.92647557 0.33160827
0.27179960 0.89799640 0.51277088
0.07003543 0.76505238 0.51371611
0.24346663 0.73840891 0.33160827
0.09819996 0.92647557 0.21282618
0.26396884 0.90559421 0.63848625
0.07585660 0.76054660 0.63819836
0.24346663 0.73840891 0.21282618
0.43750565 0.26426188 0.57376993
0.59819996 0.23840891 0.27221722
0.41013330 0.09314224 0.27221722
0.57132166 0.06615961 0.57370261
0.43831367 0.26591206 0.45316686
0.59819996 0.23840891 0.39099931
0.41013330 0.09314224 0.39099931
0.57088072 0.06440112 0.45322660
0.43153330 0.25980891 0.33160827
0.60570618 0.23009011 0.51371309
0.40408711 0.09980401 0.51356129
0.57679996 0.07174224 0.33160827
0.43153330 0.25980891 0.21282618
0.59994699 0.23585208 0.63804583
0.40877614 0.09435039 0.63829817
0.57679996 0.07174224 0.21282618
0.43726034 0.59770445 0.57726301
0.59819996 0.57174224 0.27221722
0.41013330 0.42647557 0.27221722
0.57269732 0.39559854 0.57258186
0.43936680 0.59977650 0.45476570
0.59819996 0.57174224 0.39099931
0.41013330 0.42647557 0.39099931
0.57071812 0.39788780 0.45331932
0.43153330 0.59314224 0.33160827
0.60633873 0.56389834 0.51403122
0.40485820 0.43259120 0.51417114
0.57679996 0.40507557 0.33160827
0.43153330 0.59314224 0.21282618
0.60330250 0.56461448 0.63119022
0.40974051 0.42566962 0.63859140
0.57679996 0.40507557 0.21282618
0.43650399 0.93452938 0.57275959
0.59819996 0.90507557 0.27221722
0.41013330 0.75980891 0.27221722
0.57198949 0.73315865 0.57703237
0.43882719 0.93273109 0.45335979
0.59819996 0.90507557 0.39099931
0.41013330 0.75980891 0.39099931
0.56997934 0.73067956 0.45496694
0.43153330 0.92647557 0.33160827
0.60570668 0.89713740 0.51463771
0.40356039 0.76619339 0.51377253
0.57679996 0.73840891 0.33160827
0.43153330 0.92647557 0.21282618
0.59918103 0.90520203 0.63773098
0.40319422 0.76395604 0.63105772
0.57679996 0.73840891 0.21282618
0.77119029 0.26414084 0.57336413
0.93153330 0.23840891 0.27221722
0.74346663 0.09314224 0.27221722
0.90530580 0.06575638 0.57392884
0.77244553 0.26537334 0.45319756
0.93153330 0.23840891 0.39099931
0.74346663 0.09314224 0.39099931
0.90405922 0.06433233 0.45349751
0.76486663 0.25980891 0.33160827
0.93939876 0.23056819 0.51395738
0.73728331 0.09887411 0.51407182
0.91013330 0.07174224 0.33160827
0.76486663 0.25980891 0.21282618
0.93393638 0.23583363 0.63859103
0.74250711 0.09388591 0.63808198
0.91013330 0.07174224 0.21282618
0.77430795 0.59770649 0.57441712
0.93153330 0.57174224 0.27221722
0.74346663 0.42647557 0.27221722
0.90596540 0.39757865 0.57303176
0.77220484 0.59983537 0.45383725
0.93153330 0.57174224 0.39099931
0.74346663 0.42647557 0.39099931
0.90452725 0.39760262 0.45318077
0.76486663 0.59314224 0.33160827
0.93948963 0.56435575 0.51339460
0.73836118 0.43204637 0.51272847
0.91013330 0.40507557 0.33160827
0.76486663 0.59314224 0.21282618
0.93694886 0.56739408 0.63554688
0.74543223 0.42423875 0.63859475
0.91013330 0.40507557 0.21282618
0.77110323 0.93215592 0.57324708
0.93153330 0.90507557 0.27221722
0.74346663 0.75980891 0.27221722
0.90512219 0.73248302 0.57538541
0.77160899 0.93221068 0.45334562
0.93153330 0.90507557 0.39099931
0.74346663 0.75980891 0.39099931
0.90351547 0.73134926 0.45369541
0.76486663 0.92647557 0.33160827
0.93888250 0.89696089 0.51437433
0.73694169 0.76566323 0.51406642
0.91013330 0.73840891 0.33160827
0.76486663 0.92647557 0.21282618
0.93380814 0.90433119 0.63820539
0.74287655 0.76306264 0.63734417
0.91013330 0.73840891 0.21282618
0.51191730 0.67288392 0.70574913
0.46289375 0.66428985 0.81534545
0.39878457 0.55181865 0.80040165
0.49842903 0.67027770 0.88121772
0.40230359 0.77474265 0.80007523
0.38107878 0.54776417 0.76076691
0.43771763 0.48715855 0.80880744
0.33708163 0.55050400 0.82225564
0.53831108 0.60830278 0.88936649
0.53733370 0.73585677 0.88997831
0.44150520 0.67100550 0.90551015
0.33732016 0.77747094 0.82014158
0.44251439 0.83962770 0.81147648
0.38854019 0.77559328 0.75909361
0.61955411 0.68712279 0.70514494
0.69408977 0.64539077 0.78740626
position of ions in cartesian coordinates (Angst):
0.06693676 2.28726311 14.61287745
2.36353679 4.59945142 6.74226522
0.08814661 2.25914956 11.37964418
2.36353679 4.59945142 9.68425527
0.05764674 2.29356137 8.21326037
2.40285724 4.58290242 12.55126627
0.05764674 2.29356137 5.27127031
2.39362782 4.59662514 15.41906291
0.10700944 6.85244301 14.56075402
2.36353679 9.21123137 6.74226522
0.08022394 6.88816697 11.36879482
2.36353679 9.21123137 9.68425527
0.05764674 6.90534147 8.21326037
2.40357516 9.16993095 12.55324523
0.05764674 6.90534147 5.27127031
2.36449032 9.20762118 15.42150280
0.04980197 11.50657751 14.60436322
2.36353679 13.82301147 6.74226522
0.08431547 11.47425456 11.38569722
2.36353679 13.82301147 9.68425527
0.05764674 11.51712142 8.21326037
2.38012107 13.79759263 12.54634314
0.05764674 11.51712142 5.27127031
2.36184556 13.81715179 15.42212794
4.66990817 2.28861510 14.59139199
6.97531674 4.59945142 6.74226522
4.68622446 2.28000717 11.36966467
6.97531674 4.59945142 9.68425527
4.66942670 2.29356137 8.21326037
7.01437571 4.56349642 12.55221290
4.66942670 2.29356137 5.27127031
6.98717985 4.59558527 15.42066292
4.72198826 6.94788182 14.62010276
6.97531674 9.21123137 6.74226522
4.72479600 6.88378615 11.39063223
6.97531674 9.21123137 9.68425527
4.66942670 6.90534147 8.21326037
6.99758057 9.16486154 12.65105960
4.66942670 6.90534147 5.27127031
6.99220527 9.23454876 15.66158483
4.61962113 11.55574097 14.52183464
6.97531674 13.82301147 6.74226522
4.70644619 11.47688410 11.36460854
6.97531674 13.82301147 9.68425527
4.66942670 11.51712142 8.21326037
6.98555074 13.81559337 12.54973462
4.66942670 11.51712142 5.27127031
6.96258200 13.82752400 15.42211556
9.28973074 2.28640172 14.59520923
11.58709670 4.59945142 6.74226522
9.32035969 2.25494805 11.38118053
11.58709670 4.59945142 9.68425527
9.28120679 2.29356137 8.21326037
11.63083367 4.55694179 12.54773461
9.28120679 2.29356137 5.27127031
11.59658691 4.58910950 15.42408783
9.34028507 6.86639844 14.53419484
11.58709670 9.21123137 6.74226522
9.31323574 6.88421822 11.36695084
11.58709670 9.21123137 9.68425527
9.28120679 6.90534147 8.21326037
11.61717901 9.18346122 12.58515899
9.28120679 6.90534147 5.27127031
11.63646631 9.15918366 15.49942974
9.19375983 11.53161491 14.53697331
11.58709670 13.82301147 6.74226522
9.29850802 11.45153693 11.37015483
11.58709670 13.82301147 9.68425527
9.28120679 11.51712142 8.21326037
11.61267423 13.77170283 12.55154912
9.28120679 11.51712142 5.27127031
11.58504478 13.81196381 15.41913597
1.45277946 3.66104403 14.21369249
3.66451988 3.29846833 6.74226522
1.06255356 1.28865456 6.74226522
3.29705588 0.91098146 14.20122628
1.46170838 3.68023669 11.23354070
3.66451988 3.29846833 9.68425527
1.06255356 1.28865456 9.68425527
3.27720438 0.90102513 11.22571081
1.35862983 3.59454460 8.21326037
3.77361693 3.19588274 12.73415611
0.97889264 1.37273344 12.73046023
3.36844360 0.99257828 8.21326037
1.35862983 3.59454460 5.27127031
3.69579923 3.26136126 15.80624408
1.04812164 1.30665489 15.81908453
3.36844360 0.99257828 5.27127031
1.45634939 8.26314104 14.20034578
3.66451988 7.91024828 6.74226522
1.06255356 5.90043451 6.74226522
3.30902746 5.52070119 14.20489838
1.45741029 8.28649607 11.22294398
3.66451988 7.91024828 9.68425527
1.06255356 5.90043451 9.68425527
3.28817774 5.50887239 11.22799739
1.35862983 8.20632456 8.21326037
3.77707549 7.80898577 12.73687018
0.98137263 5.98658648 12.72879954
3.36844360 5.60435824 8.21326037
1.35862983 8.20632456 5.27127031
3.67220942 7.89675938 15.81970596
1.06795999 5.89052537 15.80801053
3.36844360 5.60435824 5.27127031
1.43761261 12.88917264 14.19871357
3.66451988 12.52202824 6.74226522
1.06255356 10.51221460 6.74226522
3.25067636 10.14170309 14.18030156
1.44957589 12.90630536 11.22547774
3.66451988 12.52202824 9.68425527
1.06255356 10.51221460 9.68425527
3.28261358 10.11598582 11.22571155
1.35862983 12.81810451 8.21326037
3.76043988 12.42408551 12.70028865
0.96896399 10.58475980 12.72370006
3.36844360 10.21613833 8.21326037
1.35862983 12.81810451 5.27127031
3.65209865 12.52920380 15.81400190
1.04950185 10.52242080 15.80687145
3.36844360 10.21613833 5.27127031
6.05303942 3.65615296 14.21111068
8.27629983 3.29846833 6.74226522
5.67433365 1.28865456 6.74226522
7.90442942 0.91534070 14.20944330
6.06421865 3.67898376 11.22401866
8.27629983 3.29846833 9.68425527
5.67433365 1.28865456 9.68425527
7.89832886 0.89101139 11.22549830
5.97040993 3.59454460 8.21326037
8.38015094 3.18337490 12.72362526
5.59068256 1.38082241 12.71986549
7.98022356 0.99257828 8.21326037
5.97040993 3.59454460 5.27127031
8.30047059 3.26309372 15.80309360
5.65555688 1.30536972 15.80934354
7.98022356 0.99257828 5.27127031
6.04964547 8.26944429 14.29762714
8.27629983 7.91024828 6.74226522
5.67433365 5.90043451 6.74226522
7.92346214 5.47324030 14.18168461
6.07878906 8.29811180 11.26361867
8.27629983 7.91024828 9.68425527
5.67433365 5.90043451 9.68425527
7.89607923 5.50491299 11.22779478
5.97040993 8.20632456 8.21326037
8.38890248 7.80172526 12.73150470
5.60135085 5.98504633 12.73497023
7.98022356 5.60435824 8.21326037
5.97040993 8.20632456 5.27127031
8.34689521 7.81163330 15.63329412
5.66889927 5.88928392 15.81660625
7.98022356 5.60435824 5.27127031
6.03918111 12.92953171 14.18608661
8.27629983 12.52202824 6.74226522
5.67433365 10.51221460 6.74226522
7.91366907 10.14349920 14.29191466
6.07132337 12.90465176 11.22879714
8.27629983 12.52202824 9.68425527
5.67433365 10.51221460 9.68425527
7.88585796 10.10920014 11.26860297
5.97040993 12.81810451 8.21326037
8.38015786 12.41220096 12.74652622
5.58339521 10.60054606 12.72509747
7.98022356 10.21613833 8.21326037
5.97040993 12.81810451 5.27127031
8.28987327 12.52377785 15.79529540
5.57832912 10.56959156 15.63001237
7.98022356 10.21613833 5.27127031
10.66967987 3.65447833 14.20105984
12.88807993 3.29846833 6.74226522
10.28611360 1.28865456 6.74226522
12.52521355 0.90976187 14.21504655
10.68704654 3.67153039 11.22477904
12.88807993 3.29846833 9.68425527
10.28611360 1.28865456 9.68425527
12.50796669 0.89005966 11.23220819
10.58218988 3.59454460 8.21326037
12.99690124 3.18998930 12.72967583
10.20056527 1.36795693 12.73251027
12.59200365 0.99257828 8.21326037
10.58218988 3.59454460 5.27127031
12.92132736 3.26283845 15.81659709
10.27283832 1.29894349 15.80398896
12.59200365 0.99257828 5.27127031
10.71281375 8.26947251 14.22714025
12.88807993 7.91024828 6.74226522
10.28611360 5.90043451 6.74226522
12.53433934 5.50063580 14.19282771
10.68371651 8.29892629 11.24062285
12.88807993 7.91024828 9.68425527
10.28611360 5.90043451 9.68425527
12.51444204 5.50096743 11.22436318
10.58218988 8.20632456 8.21326037
12.99815846 7.80805368 12.71573692
10.21547797 5.97750842 12.69923824
12.59200365 5.60435824 8.21326037
10.58218988 8.20632456 5.27127031
12.96300604 7.85009001 15.74119970
10.31330835 5.86948735 15.81668922
12.59200365 5.60435824 5.27127031
10.66847536 12.89669409 14.19816075
12.88807993 12.52202824 6.74226522
10.28611360 10.51221460 6.74226522
12.52267324 10.13415163 14.25112282
10.67547272 12.89745171 11.22844618
12.88807993 12.52202824 9.68425527
10.28611360 10.51221460 9.68425527
12.50044372 10.11846567 11.23710977
10.58218988 12.81810451 8.21326037
12.98975861 12.40975888 12.74000283
10.19583884 10.59321111 12.73237653
12.59200365 10.21613833 8.21326037
10.58218988 12.81810451 5.27127031
12.91955311 12.51172949 15.80704557
10.27794965 10.55723107 15.78571491
12.59200365 10.21613833 5.27127031
7.08254990 9.30957781 17.47996622
6.40429242 9.19067593 20.19444349
5.51732011 7.63459864 19.82431605
6.89593510 9.27351987 21.82596524
5.56600695 10.71882798 19.81623129
5.27235449 7.57850353 18.84264440
6.05597224 6.74000417 20.03251032
4.66363896 7.61641001 20.36559480
7.44771682 8.41607578 22.02779365
7.43419443 10.18082860 22.04294718
6.10837455 9.28358923 22.42763917
4.66693910 10.75657480 20.31323385
6.12233704 11.61653470 20.09861700
5.37558563 10.73059673 18.80120017
8.57174176 9.50657742 17.46500167
9.60296796 8.92920074 19.50244675
--------------------------------------------------------------------------------------------------------
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 801735. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 35346. 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 1407
Maximum index for augmentation-charges 1761 (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 : 2160
total energy-change (2. order) : 0.2447665E+05 (-0.7787484E+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 = 627022.80178497
-Hartree energ DENC = -787659.35138421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.07882747
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = 0.01044339
eigenvalues EBANDS = -6199.70152937
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24476.64779775 eV
energy without entropy = 24476.63735437 energy(sigma->0) = 24476.64431663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2421
total energy-change (2. order) :-0.2215147E+05 (-0.2115102E+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 = 627022.80178497
-Hartree energ DENC = -787659.35138421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.07882747
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.02642415
eigenvalues EBANDS = -28351.13795048
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2325.17450911 eV
energy without entropy = 2325.20093325 energy(sigma->0) = 2325.18331716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2574
total energy-change (2. order) :-0.4445701E+04 (-0.4398791E+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 = 627022.80178497
-Hartree energ DENC = -787659.35138421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.07882747
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.00780990
eigenvalues EBANDS = -32796.85709353
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2120.52601969 eV
energy without entropy = -2120.51820979 energy(sigma->0) = -2120.52341639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3150
total energy-change (2. order) :-0.4338535E+03 (-0.4331477E+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 = 627022.80178497
-Hartree energ DENC = -787659.35138421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.07882747
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.00821407
eigenvalues EBANDS = -33230.71023208
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2554.37956242 eV
energy without entropy = -2554.37134835 energy(sigma->0) = -2554.37682439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3510
total energy-change (2. order) :-0.5950642E+02 (-0.5949173E+02)
number of electron 1766.9998254 magnetization
augmentation part 360.3294952 magnetization
Broyden mixing:
rms(total) = 0.19062E+02 rms(broyden)= 0.19059E+02
rms(prec ) = 0.19875E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -787659.35138421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.07882747
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.00742095
eigenvalues EBANDS = -33290.21744571
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2613.88598292 eV
energy without entropy = -2613.87856197 energy(sigma->0) = -2613.88350927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.6136105E+03 (-0.4354492E+03)
number of electron 1766.9999079 magnetization
augmentation part 376.0162364 magnetization
Broyden mixing:
rms(total) = 0.87234E+01 rms(broyden)= 0.87135E+01
rms(prec ) = 0.91044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7656
0.7656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -787893.60782991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8604.20068774
PAW double counting = 163964.39440499 -163066.69696487
entropy T*S EENTRO = 0.03364499
eigenvalues EBANDS = -32251.22359633
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.27549094 eV
energy without entropy = -2000.30913593 energy(sigma->0) = -2000.28670594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3015
total energy-change (2. order) : 0.1187657E+02 (-0.1181651E+03)
number of electron 1766.9998740 magnetization
augmentation part 343.3627276 magnetization
Broyden mixing:
rms(total) = 0.52319E+01 rms(broyden)= 0.52304E+01
rms(prec ) = 0.54013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1140
1.6193 0.6088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -788577.60226906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8580.85124899
PAW double counting = 174377.74912198 -173442.24074821
entropy T*S EENTRO = 0.04862253
eigenvalues EBANDS = -31569.82905583
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1988.39891714 eV
energy without entropy = -1988.44753967 energy(sigma->0) = -1988.41512465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) : 0.2844709E+02 (-0.1980007E+02)
number of electron 1766.9998890 magnetization
augmentation part 351.6675930 magnetization
Broyden mixing:
rms(total) = 0.22506E+01 rms(broyden)= 0.22496E+01
rms(prec ) = 0.23444E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2148
2.1214 0.9887 0.5344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -788535.18825570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8575.07090664
PAW double counting = 190017.52613297 -188956.83524650
entropy T*S EENTRO = 0.06724523
eigenvalues EBANDS = -31703.21677485
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.95182976 eV
energy without entropy = -1960.01907499 energy(sigma->0) = -1959.97424484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3087
total energy-change (2. order) :-0.6374652E+00 (-0.5266858E+01)
number of electron 1766.9998841 magnetization
augmentation part 347.3812976 magnetization
Broyden mixing:
rms(total) = 0.12784E+01 rms(broyden)= 0.12780E+01
rms(prec ) = 0.13592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0858
2.0799 1.1539 0.5548 0.5548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -788880.54752074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8577.50743020
PAW double counting = 198640.31544751 -197446.49398413
entropy T*S EENTRO = 0.06115652
eigenvalues EBANDS = -31494.05598673
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.58929491 eV
energy without entropy = -1960.65045143 energy(sigma->0) = -1960.60968042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3132
total energy-change (2. order) : 0.1630796E+01 (-0.1112489E+01)
number of electron 1766.9998827 magnetization
augmentation part 345.5326303 magnetization
Broyden mixing:
rms(total) = 0.56413E+00 rms(broyden)= 0.56380E+00
rms(prec ) = 0.58675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2219
2.2809 1.7589 0.9571 0.5564 0.5564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -789133.78557767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8581.13784000
PAW double counting = 199342.28476443 -198099.69111754
entropy T*S EENTRO = 0.05439144
eigenvalues EBANDS = -31291.58296229
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.95849917 eV
energy without entropy = -1959.01289061 energy(sigma->0) = -1958.97662965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2970
total energy-change (2. order) :-0.1627727E+00 (-0.3244544E+00)
number of electron 1766.9998825 magnetization
augmentation part 344.7802130 magnetization
Broyden mixing:
rms(total) = 0.31095E+00 rms(broyden)= 0.31063E+00
rms(prec ) = 0.34607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1829
2.5865 1.8294 0.9883 0.5265 0.5833 0.5833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -789433.84555252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8589.23178038
PAW double counting = 200996.36101309 -199663.21060784
entropy T*S EENTRO = 0.04869947
eigenvalues EBANDS = -31090.33076695
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.12127192 eV
energy without entropy = -1959.16997139 energy(sigma->0) = -1959.13750507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3015
total energy-change (2. order) : 0.4553023E-01 (-0.6588027E-01)
number of electron 1766.9998829 magnetization
augmentation part 344.6640666 magnetization
Broyden mixing:
rms(total) = 0.16970E+00 rms(broyden)= 0.16965E+00
rms(prec ) = 0.18914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1074
2.6469 1.6548 1.0304 0.6778 0.6778 0.5647 0.4994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -789589.49546845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.48063166
PAW double counting = 201635.21027650 -200273.98029548
entropy T*S EENTRO = 0.03724695
eigenvalues EBANDS = -30964.95229533
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.07574169 eV
energy without entropy = -1959.11298864 energy(sigma->0) = -1959.08815734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3033
total energy-change (2. order) : 0.5390241E-01 (-0.2750976E-01)
number of electron 1766.9998829 magnetization
augmentation part 344.7581740 magnetization
Broyden mixing:
rms(total) = 0.85867E-01 rms(broyden)= 0.85797E-01
rms(prec ) = 0.10508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0892
2.6598 1.5490 1.0824 1.0824 0.5423 0.5752 0.6113 0.6113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -789607.38670322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.27031359
PAW double counting = 201773.79962276 -200411.13624482
entropy T*S EENTRO = 0.04934891
eigenvalues EBANDS = -30948.24233895
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.02183928 eV
energy without entropy = -1959.07118819 energy(sigma->0) = -1959.03828892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2997
total energy-change (2. order) : 0.1861816E-01 (-0.9254812E-02)
number of electron 1766.9998827 magnetization
augmentation part 344.7165035 magnetization
Broyden mixing:
rms(total) = 0.68934E-01 rms(broyden)= 0.68908E-01
rms(prec ) = 0.89801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0652
2.7101 1.4489 1.4489 0.7806 0.7806 0.7991 0.5664 0.5664 0.4856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -789650.05113320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.32487914
PAW double counting = 201801.29525465 -200435.00556601
entropy T*S EENTRO = 0.06680435
eigenvalues EBANDS = -30909.25762250
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.00322112 eV
energy without entropy = -1959.07002548 energy(sigma->0) = -1959.02548924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3087
total energy-change (2. order) : 0.1489562E-01 (-0.6448804E-02)
number of electron 1766.9998828 magnetization
augmentation part 344.7479806 magnetization
Broyden mixing:
rms(total) = 0.55302E-01 rms(broyden)= 0.55281E-01
rms(prec ) = 0.71235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0735
2.7825 1.6596 1.6596 0.8204 0.8204 0.7305 0.7305 0.5988 0.5259 0.4072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -789681.28341168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.54674781
PAW double counting = 201818.33386358 -200448.55339281
entropy T*S EENTRO = 0.06083625
eigenvalues EBANDS = -30881.71713111
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.98832550 eV
energy without entropy = -1959.04916176 energy(sigma->0) = -1959.00860425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3060
total energy-change (2. order) : 0.2581517E-03 (-0.5875067E-02)
number of electron 1766.9998828 magnetization
augmentation part 344.6821871 magnetization
Broyden mixing:
rms(total) = 0.43373E-01 rms(broyden)= 0.43355E-01
rms(prec ) = 0.60010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0888
2.7422 2.3627 1.2705 1.2705 0.7211 0.7211 0.7082 0.7082 0.5813 0.5251
0.3660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -789736.59674336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.79837562
PAW double counting = 201824.79484877 -200451.61909791
entropy T*S EENTRO = 0.06856453
eigenvalues EBANDS = -30830.05817745
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.98806735 eV
energy without entropy = -1959.05663188 energy(sigma->0) = -1959.01092219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3051
total energy-change (2. order) :-0.1681777E-02 (-0.6341402E-02)
number of electron 1766.9998828 magnetization
augmentation part 344.6954664 magnetization
Broyden mixing:
rms(total) = 0.90085E-01 rms(broyden)= 0.90061E-01
rms(prec ) = 0.10979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0719
2.5865 2.5865 1.4877 1.1825 0.9136 0.9136 0.6602 0.6602 0.5714 0.5173
0.5173 0.2659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -789788.34097686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.02400999
PAW double counting = 201749.61353761 -200373.87072843
entropy T*S EENTRO = 0.06071872
eigenvalues EBANDS = -30781.10047262
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.98974913 eV
energy without entropy = -1959.05046785 energy(sigma->0) = -1959.00998870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3042
total energy-change (2. order) : 0.2463027E-03 (-0.6977173E-02)
number of electron 1766.9998828 magnetization
augmentation part 344.6359378 magnetization
Broyden mixing:
rms(total) = 0.34858E-01 rms(broyden)= 0.34816E-01
rms(prec ) = 0.46495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0906
2.9757 2.4992 1.5222 1.3433 1.0267 0.8228 0.8228 0.6682 0.6682 0.5532
0.5091 0.5091 0.2574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -789819.05478542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.03165634
PAW double counting = 201737.76763281 -200362.51253468
entropy T*S EENTRO = 0.06951126
eigenvalues EBANDS = -30749.91514559
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.98950282 eV
energy without entropy = -1959.05901408 energy(sigma->0) = -1959.01267324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2916
total energy-change (2. order) :-0.3711992E-02 (-0.2298888E-02)
number of electron 1766.9998828 magnetization
augmentation part 344.6832055 magnetization
Broyden mixing:
rms(total) = 0.22940E-01 rms(broyden)= 0.22928E-01
rms(prec ) = 0.28942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1254
3.1496 2.5938 1.8611 1.2435 1.2435 0.8434 0.8434 0.8310 0.6670 0.6670
0.5387 0.5387 0.4815 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -789865.48368439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.17031691
PAW double counting = 201747.23971767 -200371.23676042
entropy T*S EENTRO = 0.06490136
eigenvalues EBANDS = -30704.37186841
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.99321481 eV
energy without entropy = -1959.05811618 energy(sigma->0) = -1959.01484860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2871
total energy-change (2. order) :-0.7653174E-02 (-0.4368242E-03)
number of electron 1766.9998828 magnetization
augmentation part 344.6826092 magnetization
Broyden mixing:
rms(total) = 0.27542E-01 rms(broyden)= 0.27537E-01
rms(prec ) = 0.33709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2226
4.3270 2.8563 1.8832 1.4712 1.2017 1.2017 0.7905 0.7905 0.6653 0.6653
0.6501 0.5394 0.5394 0.5035 0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -789899.23289332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.16041505
PAW double counting = 201733.82520806 -200358.74111697
entropy T*S EENTRO = 0.06513179
eigenvalues EBANDS = -30669.70177506
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.00086799 eV
energy without entropy = -1959.06599978 energy(sigma->0) = -1959.02257859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2844
total energy-change (2. order) :-0.3721983E-02 (-0.2011994E-03)
number of electron 1766.9998828 magnetization
augmentation part 344.6591250 magnetization
Broyden mixing:
rms(total) = 0.67529E-02 rms(broyden)= 0.67410E-02
rms(prec ) = 0.88782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
5.3719 2.7802 2.1437 1.3905 1.2318 1.2318 0.8095 0.8095 0.8497 0.6586
0.6586 0.5533 0.5533 0.5193 0.5193 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -789923.55766522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.14941156
PAW double counting = 201714.89209785 -200340.39094636
entropy T*S EENTRO = 0.06748685
eigenvalues EBANDS = -30644.78913710
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.00458997 eV
energy without entropy = -1959.07207682 energy(sigma->0) = -1959.02708559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) :-0.2619534E-02 (-0.8487795E-04)
number of electron 1766.9998828 magnetization
augmentation part 344.6612585 magnetization
Broyden mixing:
rms(total) = 0.96044E-02 rms(broyden)= 0.95994E-02
rms(prec ) = 0.11808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
5.7261 2.8261 2.2311 1.4188 1.4188 1.0754 0.8769 0.8769 0.7754 0.7754
0.6119 0.6119 0.5736 0.5736 0.5267 0.4928 0.2544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -789934.37838185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.16260570
PAW double counting = 201724.08972517 -200349.67383458
entropy T*S EENTRO = 0.06881768
eigenvalues EBANDS = -30633.90030409
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.00720951 eV
energy without entropy = -1959.07602719 energy(sigma->0) = -1959.03014873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2646
total energy-change (2. order) :-0.2198373E-02 (-0.2431897E-04)
number of electron 1766.9998828 magnetization
augmentation part 344.6606503 magnetization
Broyden mixing:
rms(total) = 0.96442E-02 rms(broyden)= 0.96436E-02
rms(prec ) = 0.11813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2998
6.0376 2.9154 2.0897 2.0897 1.2529 1.2529 0.9905 0.9905 0.7842 0.7842
0.6446 0.6446 0.5994 0.5385 0.5385 0.4947 0.4947 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -789938.12504314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.15352100
PAW double counting = 201724.41501594 -200350.21084137
entropy T*S EENTRO = 0.06886138
eigenvalues EBANDS = -30629.93508416
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.00940788 eV
energy without entropy = -1959.07826926 energy(sigma->0) = -1959.03236167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2484
total energy-change (2. order) :-0.2283692E-02 (-0.3016142E-04)
number of electron 1766.9998828 magnetization
augmentation part 344.6652940 magnetization
Broyden mixing:
rms(total) = 0.38807E-02 rms(broyden)= 0.38747E-02
rms(prec ) = 0.48832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3237
6.3954 2.8776 2.6236 2.0946 1.3231 1.1718 1.1718 0.7793 0.7793 0.8688
0.8688 0.6360 0.6360 0.5766 0.5766 0.5357 0.4907 0.4907 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -789940.84875655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.14659056
PAW double counting = 201723.98507011 -200349.84532742
entropy T*S EENTRO = 0.06763236
eigenvalues EBANDS = -30627.14106308
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.01169157 eV
energy without entropy = -1959.07932393 energy(sigma->0) = -1959.03423569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2439
total energy-change (2. order) :-0.1587894E-02 (-0.1370757E-04)
number of electron 1766.9998828 magnetization
augmentation part 344.6672223 magnetization
Broyden mixing:
rms(total) = 0.39815E-02 rms(broyden)= 0.39809E-02
rms(prec ) = 0.48245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3359
6.6807 3.0546 2.8087 2.0438 1.3969 1.3969 1.1404 0.9065 0.9065 0.7713
0.7713 0.6550 0.6550 0.6186 0.5703 0.5703 0.5182 0.5182 0.4797 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -789942.98328216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.14476844
PAW double counting = 201728.59999108 -200354.41000440
entropy T*S EENTRO = 0.06759991
eigenvalues EBANDS = -30625.05651479
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.01327946 eV
energy without entropy = -1959.08087937 energy(sigma->0) = -1959.03581277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.8278509E-03 (-0.5280928E-05)
number of electron 1766.9998828 magnetization
augmentation part 344.6653087 magnetization
Broyden mixing:
rms(total) = 0.17924E-02 rms(broyden)= 0.17916E-02
rms(prec ) = 0.21591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3514
6.9938 3.4477 2.7684 2.0231 1.4747 1.4747 1.1928 0.9222 0.9222 0.7831
0.7831 0.8351 0.6410 0.6410 0.2545 0.5948 0.5948 0.5242 0.5242 0.5104
0.4739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -789944.07804954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.14195230
PAW double counting = 201729.33148488 -200355.12895678
entropy T*S EENTRO = 0.06781528
eigenvalues EBANDS = -30623.97251591
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.01410731 eV
energy without entropy = -1959.08192259 energy(sigma->0) = -1959.03671241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.5821208E-03 (-0.2879808E-05)
number of electron 1766.9998828 magnetization
augmentation part 344.6643961 magnetization
Broyden mixing:
rms(total) = 0.86633E-03 rms(broyden)= 0.86551E-03
rms(prec ) = 0.11140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4021
7.3866 4.0656 2.7681 2.2683 1.7093 1.3007 1.3007 1.1144 0.9755 0.9755
0.7864 0.7864 0.6418 0.6418 0.2545 0.6582 0.6026 0.5835 0.5283 0.5283
0.5061 0.4634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -789944.79252079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.13887694
PAW double counting = 201728.83116273 -200354.61718772
entropy T*S EENTRO = 0.06787828
eigenvalues EBANDS = -30623.26706133
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.01468944 eV
energy without entropy = -1959.08256771 energy(sigma->0) = -1959.03731553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1926
total energy-change (2. order) :-0.5320147E-03 (-0.2820022E-05)
number of electron 1766.9998828 magnetization
augmentation part 344.6648713 magnetization
Broyden mixing:
rms(total) = 0.12388E-02 rms(broyden)= 0.12386E-02
rms(prec ) = 0.15188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4238
7.7067 4.5134 2.8125 2.3249 2.0318 1.4212 1.2338 0.9321 0.9321 0.7831
0.7831 0.9238 0.8517 0.7634 0.6384 0.6384 0.2545 0.5849 0.5849 0.5327
0.5327 0.5051 0.4624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -789945.20502013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.13839733
PAW double counting = 201728.03979502 -200353.77258721
entropy T*S EENTRO = 0.06773636
eigenvalues EBANDS = -30622.90770528
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.01522145 eV
energy without entropy = -1959.08295781 energy(sigma->0) = -1959.03780024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1773
total energy-change (2. order) :-0.2348941E-03 (-0.1102557E-05)
number of electron 1766.9998828 magnetization
augmentation part 344.6646643 magnetization
Broyden mixing:
rms(total) = 0.42342E-03 rms(broyden)= 0.42297E-03
rms(prec ) = 0.51996E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4489
7.9440 5.0526 2.7290 2.5575 1.9984 1.6543 1.1270 1.1270 0.9607 0.9607
0.7833 0.7833 0.9667 0.2545 0.6481 0.6481 0.7231 0.6281 0.6281 0.5689
0.5429 0.5115 0.5115 0.4636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -789945.47976075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.13982954
PAW double counting = 201728.04747268 -200353.75188115
entropy T*S EENTRO = 0.06780188
eigenvalues EBANDS = -30622.66308100
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.01545634 eV
energy without entropy = -1959.08325823 energy(sigma->0) = -1959.03805697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1683
total energy-change (2. order) :-0.1285648E-03 (-0.7422257E-06)
number of electron 1766.9998828 magnetization
augmentation part 344.6642846 magnetization
Broyden mixing:
rms(total) = 0.33167E-03 rms(broyden)= 0.33149E-03
rms(prec ) = 0.39657E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4821
8.2265 5.5478 2.7634 2.7634 1.9513 1.9513 1.4447 1.1393 1.0010 1.0010
0.7819 0.7819 0.8151 0.7749 0.7749 0.2545 0.6515 0.6515 0.6084 0.6084
0.5436 0.5436 0.5060 0.5060 0.4619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -789945.58901046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.14033594
PAW double counting = 201727.54814160 -200353.25160973
entropy T*S EENTRO = 0.06782232
eigenvalues EBANDS = -30622.55542703
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.01558491 eV
energy without entropy = -1959.08340723 energy(sigma->0) = -1959.03819235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1638
total energy-change (2. order) :-0.7506981E-04 (-0.5194594E-06)
number of electron 1766.9998828 magnetization
augmentation part 344.6642213 magnetization
Broyden mixing:
rms(total) = 0.29799E-03 rms(broyden)= 0.29795E-03
rms(prec ) = 0.36056E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4856
8.3601 5.7654 2.8227 2.8227 2.0442 2.0442 1.5559 1.0954 1.0287 1.0287
0.7790 0.7790 0.8466 0.8466 0.8901 0.6408 0.6408 0.2545 0.6233 0.6233
0.5609 0.5609 0.5390 0.5049 0.5049 0.4622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -789945.69288370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.14053634
PAW double counting = 201727.47636476 -200353.17633706
entropy T*S EENTRO = 0.06783232
eigenvalues EBANDS = -30622.45533510
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.01565998 eV
energy without entropy = -1959.08349230 energy(sigma->0) = -1959.03827075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.2892021E-04 (-0.2195215E-06)
number of electron 1766.9998828 magnetization
augmentation part 344.6642569 magnetization
Broyden mixing:
rms(total) = 0.26688E-03 rms(broyden)= 0.26686E-03
rms(prec ) = 0.33018E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5088
8.5150 5.9883 3.0272 3.0272 2.2637 2.0377 1.4969 1.2952 0.9587 0.9587
0.9759 0.9759 1.0040 0.7825 0.7825 0.2545 0.7441 0.6454 0.6454 0.6479
0.5964 0.5964 0.5350 0.5350 0.4609 0.4932 0.4932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -789945.74304783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.14034278
PAW double counting = 201727.48018738 -200353.18634297
entropy T*S EENTRO = 0.06783678
eigenvalues EBANDS = -30622.39882750
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.01568890 eV
energy without entropy = -1959.08352568 energy(sigma->0) = -1959.03830116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) :-0.2406535E-04 (-0.2932408E-06)
number of electron 1766.9998828 magnetization
augmentation part 344.6644244 magnetization
Broyden mixing:
rms(total) = 0.95164E-04 rms(broyden)= 0.94957E-04
rms(prec ) = 0.11567E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5080
8.6292 6.0888 3.4488 2.8565 2.3907 1.7771 1.6044 1.6044 1.0317 1.0317
1.0706 0.8835 0.8835 0.7826 0.7826 0.8445 0.2545 0.6468 0.6468 0.6304
0.6304 0.6312 0.5807 0.5316 0.5316 0.5039 0.4699 0.4546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -789945.79518722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.14025266
PAW double counting = 201727.36818254 -200353.08359910
entropy T*S EENTRO = 0.06781500
eigenvalues EBANDS = -30622.33733930
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.01571296 eV
energy without entropy = -1959.08352796 energy(sigma->0) = -1959.03831796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.6260438E-05 (-0.1085038E-06)
number of electron 1766.9998828 magnetization
augmentation part 344.6644244 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 627022.80178497
-Hartree energ DENC = -789945.82539782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.14037884
PAW double counting = 201727.42531519 -200353.13961127
entropy T*S EENTRO = 0.06780739
eigenvalues EBANDS = -30622.30837401
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.01571922 eV
energy without entropy = -1959.08352662 energy(sigma->0) = -1959.03832169
--------------------------------------------------------------------------------------------------------
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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51 -81.5380 52 -81.2362 53 -81.2753 54 -81.6089 55 -81.5432
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61 -81.2939 62 -81.6723 63 -81.5446 64 -81.6315 65 -81.4005
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91 -74.7293 92 -75.3009 93 -75.0339 94 -74.1365 95 -74.2614
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116 -74.4504 117 -73.9059 118 -74.5172 119 -74.7021 120 -73.9095
121 -75.3535 122 -74.7337 123 -74.7294 124 -75.3355 125 -75.0149
126 -74.1427 127 -74.2447 128 -75.0233 129 -74.4497 130 -74.5580
131 -74.5748 132 -74.4470 133 -73.9081 134 -74.6489 135 -74.6719
136 -73.9058 137 -74.8500 138 -74.7360 139 -74.7267 140 -75.3207
141 -74.9183 142 -74.2092 143 -74.2505 144 -75.0270 145 -74.4650
146 -74.5693 147 -74.5583 148 -74.4528 149 -73.9098 150 -74.3726
151 -74.6230 152 -73.9060 153 -75.3204 154 -74.7385 155 -74.7287
156 -74.8516 157 -75.0349 158 -74.1602 159 -74.3095 160 -74.8670
161 -74.4510 162 -74.4882 163 -74.5497 164 -74.4703 165 -73.9088
166 -74.5270 167 -74.4031 168 -73.9072 169 -75.3415 170 -74.7337
171 -74.7266 172 -75.3096 173 -75.0347 174 -74.1638 175 -74.2523
176 -74.9879 177 -74.4475 178 -74.5865 179 -74.5444 180 -74.4506
181 -73.9038 182 -74.6431 183 -74.6391 184 -73.9056 185 -75.3249
186 -74.7345 187 -74.7281 188 -75.3680 189 -75.0103 190 -74.2187
191 -74.2725 192 -75.0442 193 -74.4619 194 -74.6135 195 -74.5696
196 -74.4521 197 -73.9036 198 -74.7891 199 -74.4743 200 -73.9034
201 -75.2298 202 -74.7345 203 -74.7266 204 -75.3442 205 -74.9741
206 -74.1403 207 -74.3061 208 -74.9948 209 -74.4518 210 -74.5663
211 -74.5385 212 -74.4569 213 -73.9057 214 -74.6597 215 -74.0648
216 -73.9042 217 -74.5030 218 -89.4227 219 -53.3990 220 -53.3513
221 -53.3306 222 -37.8488 223 -37.5548 224 -38.4226 225 -37.8282
226 -37.5441 227 -38.8402 228 -38.2237 229 -37.3508 230 -37.5387
231 -36.9429 232 -93.2890
E-fermi : -0.3372 XC(G=0): -6.4344 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
-2.713 -24.574 -0.001 -0.022 0.000 0.001 0.018 -0.000
-24.574 11.793 -0.000 0.004 -0.000 -0.000 -0.003 0.000
-0.001 -0.000 -28.066 0.001 -0.037 10.999 -0.001 0.026
-0.022 0.004 0.001 -28.072 -0.001 -0.001 11.003 0.000
0.000 -0.000 -0.037 -0.001 -28.065 0.026 0.000 10.998
0.001 -0.000 10.999 -0.001 0.026 4.755 0.000 -0.011
0.018 -0.003 -0.001 11.003 0.000 0.000 4.751 -0.000
-0.000 0.000 0.026 0.000 10.998 -0.011 -0.000 4.755
-0.026 -0.007 0.000 0.012 -0.001 -0.000 -0.005 0.000
0.001 0.000 -0.017 -0.001 0.012 0.013 0.001 -0.005
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 3521.28570 3521.28570 3521.28570
Ewald 707723.07536707393.98126************ 78.58553 -18.52672 42.11213
Hartree755733.15006755430.18716************ -15.55687 -6.45277 3.23350
E(xc) -9018.26542 -9018.90812 -9028.75913 0.15661 -0.14169 0.01850
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n-local -5682.14387 -5674.73191 -5564.55774 11.58681 5.14556 0.41366
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Kinetic 32359.97356 32383.14731 31929.06602 -18.44745 -6.03130 11.54486
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -81.6626312 -79.7517983 -110.7615967 2.1477445 -0.4683536 1.9515059
in kB -27.5971377 -26.9513893 -37.4308664 0.7258106 -0.1582758 0.6594935
external PRESSURE = -30.6597978 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 4741.00
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length of vectors
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0.294E+02 -.335E+02 0.328E+03 -.305E+02 0.349E+02 -.328E+03 -.731E+00 0.365E+00 -.567E+00 0.144E-05 -.159E-04 0.233E-03
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-----------------------------------------------------------------------------------------------
-.179E+02 -.103E+02 0.147E+03 -.460E-11 -.576E-12 -.159E-11 0.180E+02 0.103E+02 -.147E+03 0.375E-02 -.358E-03 0.733E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.06694 2.28726 14.61288 -0.027685 -0.041399 -0.018723
2.36354 4.59945 6.74227 -0.009972 0.009085 -2.348834
0.08815 2.25915 11.37964 -0.012105 -0.014134 0.004972
2.36354 4.59945 9.68426 0.093720 -0.083985 -0.857767
0.05765 2.29356 8.21326 -0.074757 0.053728 1.431621
2.40286 4.58290 12.55127 0.017485 -0.009802 -0.023771
0.05765 2.29356 5.27127 0.003186 -0.007831 3.269764
2.39363 4.59663 15.41906 0.038511 -0.068781 -0.080516
0.10701 6.85244 14.56075 0.063015 -0.114436 -0.161894
2.36354 9.21123 6.74227 -0.012253 0.003974 -2.348154
0.08022 6.88817 11.36879 0.004686 -0.014698 -0.015728
2.36354 9.21123 9.68426 0.205792 -0.216312 -0.920182
0.05765 6.90534 8.21326 -0.020758 0.036983 1.353756
2.40358 9.16993 12.55325 0.025908 0.006679 -0.044865
0.05765 6.90534 5.27127 0.000939 -0.003634 3.262512
2.36449 9.20762 15.42150 0.054668 0.034395 -0.112754
0.04980 11.50658 14.60436 -0.021010 0.145989 -0.032437
2.36354 13.82301 6.74227 -0.015783 0.007352 -2.336039
0.08432 11.47425 11.38570 -0.008503 0.012063 -0.009637
2.36354 13.82301 9.68426 0.170701 -0.192403 -0.910466
0.05765 11.51712 8.21326 -0.058975 0.111068 1.471360
2.38012 13.79759 12.54634 0.016162 -0.007893 -0.005177
0.05765 11.51712 5.27127 0.000735 0.002698 3.273801
2.36185 13.81715 15.42213 0.028422 0.013186 -0.052469
4.66991 2.28862 14.59139 0.060214 -0.064948 -0.007108
6.97532 4.59945 6.74227 0.000088 0.012752 -2.346020
4.68622 2.28001 11.36966 0.028488 -0.034888 0.047004
6.97532 4.59945 9.68426 0.206945 -0.210004 -0.887226
4.66943 2.29356 8.21326 -0.031467 0.024310 1.379852
7.01438 4.56350 12.55221 0.009900 -0.010616 0.011199
4.66943 2.29356 5.27127 -0.004922 -0.004533 3.274508
6.98718 4.59559 15.42066 0.064252 -0.013662 -0.026122
4.72199 6.94788 14.62010 0.140553 0.048605 -0.109199
6.97532 9.21123 6.74227 -0.000198 -0.002781 -2.376913
4.72480 6.88379 11.39063 0.026010 0.014010 0.008061
6.97532 9.21123 9.68426 0.222588 -0.184532 -0.253328
4.66943 6.90534 8.21326 -0.122715 0.062695 1.485465
6.99758 9.16486 12.65106 0.070026 0.072509 0.099174
4.66943 6.90534 5.27127 -0.007607 -0.006789 3.288875
6.99221 9.23455 15.66158 -0.050969 0.005420 0.022136
4.61962 11.55574 14.52183 0.159316 -0.034058 0.026000
6.97532 13.82301 6.74227 0.001864 0.011830 -2.341871
4.70645 11.47688 11.36461 0.026026 0.010152 0.020881
6.97532 13.82301 9.68426 0.199834 -0.162042 -0.891147
4.66943 11.51712 8.21326 -0.120404 0.113283 1.356161
6.98555 13.81559 12.54973 0.134212 -0.119978 0.067578
4.66943 11.51712 5.27127 -0.011123 0.008680 3.286579
6.96258 13.82752 15.42212 0.185270 -0.173929 -0.013912
9.28973 2.28640 14.59521 -0.010253 -0.060785 0.006741
11.58710 4.59945 6.74227 -0.017603 0.010207 -2.349099
9.32036 2.25495 11.38118 -0.010625 -0.023483 0.028530
11.58710 4.59945 9.68426 0.173035 -0.201434 -0.933953
9.28121 2.29356 8.21326 -0.090066 0.081226 1.457572
11.63083 4.55694 12.54773 -0.035045 -0.018745 -0.008331
9.28121 2.29356 5.27127 0.005836 0.002328 3.272666
11.59659 4.58911 15.42409 -0.071536 -0.010993 0.021167
9.34029 6.86640 14.53419 -0.146857 -0.017678 0.056593
11.58710 9.21123 6.74227 -0.013064 0.003966 -2.372034
9.31324 6.88422 11.36695 -0.015809 0.006087 0.022965
11.58710 9.21123 9.68426 0.180047 -0.154365 -0.696660
9.28121 6.90534 8.21326 -0.067788 0.025576 1.345434
11.61718 9.18346 12.58516 -0.113432 0.113513 -0.081318
9.28121 6.90534 5.27127 0.011093 0.002213 3.263309
11.63647 9.15918 15.49943 -1.247934 1.213807 -0.702418
9.19376 11.53161 14.53697 0.720614 -0.648461 0.756330
11.58710 13.82301 6.74227 -0.011809 0.010802 -2.352773
9.29851 11.45154 11.37015 -0.086825 0.074687 0.230568
11.58710 13.82301 9.68426 0.192862 -0.222873 -0.801233
9.28121 11.51712 8.21326 -0.072172 0.162466 1.377208
11.61267 13.77170 12.55155 -0.073166 -0.028823 0.060035
9.28121 11.51712 5.27127 0.008272 0.013041 3.264781
11.58504 13.81196 15.41914 -0.161032 -0.103492 -0.004429
1.45278 3.66104 14.21369 0.018292 0.024042 0.024528
3.66452 3.29847 6.74227 2.313306 -2.322228 -0.848879
1.06255 1.28865 6.74227 -2.297766 2.303955 -0.851553
3.29706 0.91098 14.20123 -0.014701 -0.001734 0.015687
1.46171 3.68024 11.23354 0.009389 0.007638 -0.002898
3.66452 3.29847 9.68426 1.742536 -1.749827 0.116510
1.06255 1.28865 9.68426 -1.812578 1.825003 0.244324
3.27720 0.90103 11.22571 -0.009835 -0.005040 -0.009168
1.35863 3.59454 8.21326 1.813745 1.821253 0.151543
3.77362 3.19588 12.73416 -0.020764 0.014210 0.005184
0.97889 1.37273 12.73046 -0.003042 0.005061 0.001295
3.36844 0.99258 8.21326 -1.807053 -1.793380 0.137911
1.35863 3.59454 5.27127 -0.351442 -0.343505 -0.231201
3.69580 3.26136 15.80624 -0.046005 0.055376 0.054884
1.04812 1.30665 15.81908 0.011247 -0.001642 0.023851
3.36844 0.99258 5.27127 0.353354 0.350064 -0.237195
1.45635 8.26314 14.20035 -0.030398 -0.026338 0.029565
3.66452 7.91025 6.74227 2.313720 -2.314919 -0.856746
1.06255 5.90043 6.74227 -2.303912 2.306879 -0.842600
3.30903 5.52070 14.20490 -0.024402 -0.012738 0.033937
1.45741 8.28650 11.22294 0.007580 0.000415 0.006792
3.66452 7.91025 9.68426 1.714255 -1.665943 0.039031
1.06255 5.90043 9.68426 -1.776208 1.779692 0.229523
3.28818 5.50887 11.22800 -0.009659 -0.005463 0.001426
1.35863 8.20632 8.21326 1.777577 1.793283 0.133598
3.77708 7.80899 12.73687 -0.032580 0.009146 0.012992
0.98137 5.98659 12.72880 -0.029902 0.030018 0.056733
3.36844 5.60436 8.21326 -1.807450 -1.803412 0.143676
1.35863 8.20632 5.27127 -0.348472 -0.349551 -0.231792
3.67221 7.89676 15.81971 -0.039122 0.041974 0.114351
1.06796 5.89053 15.80801 -0.028527 0.047278 0.014729
3.36844 5.60436 5.27127 0.354369 0.360296 -0.236669
1.43761 12.88917 14.19871 -0.024036 -0.035312 0.012445
3.66452 12.52203 6.74227 2.321112 -2.315102 -0.849354
1.06255 10.51221 6.74227 -2.295643 2.305723 -0.855263
3.25068 10.14170 14.18030 -0.049314 -0.046430 0.029130
1.44958 12.90631 11.22548 -0.002650 -0.006066 -0.007145
3.66452 12.52203 9.68426 1.706583 -1.699332 0.034745
1.06255 10.51221 9.68426 -1.816161 1.802663 0.268980
3.28261 10.11599 11.22571 -0.021093 -0.019731 0.012858
1.35863 12.81810 8.21326 1.797971 1.803075 0.131847
3.76044 12.42409 12.70029 -0.024670 0.006970 -0.025759
0.96896 10.58476 12.72370 -0.003096 -0.008063 0.022985
3.36844 10.21614 8.21326 -1.788860 -1.797602 0.136149
1.35863 12.81810 5.27127 -0.351098 -0.353277 -0.233261
3.65210 12.52920 15.81400 -0.050370 0.043209 0.081635
1.04950 10.52242 15.80687 -0.002769 -0.042880 0.088180
3.36844 10.21614 5.27127 0.355604 0.340578 -0.241465
6.05304 3.65615 14.21111 -0.000731 0.015553 0.011050
8.27630 3.29847 6.74227 2.307148 -2.320268 -0.856260
5.67433 1.28865 6.74227 -2.317891 2.308818 -0.847961
7.90443 0.91534 14.20944 0.017697 0.052717 -0.016752
6.06422 3.67898 11.22402 0.002769 0.011929 -0.007949
8.27630 3.29847 9.68426 1.682098 -1.689895 0.032343
5.67433 1.28865 9.68426 -1.823849 1.805352 0.223956
7.89833 0.89101 11.22550 0.005346 0.026787 -0.035118
5.97041 3.59454 8.21326 1.794432 1.809753 0.131677
8.38015 3.18337 12.72363 0.002677 0.009577 -0.005865
5.59068 1.38082 12.71987 -0.018941 0.020528 -0.029120
7.98022 0.99258 8.21326 -1.798183 -1.804534 0.127812
5.97041 3.59454 5.27127 -0.343526 -0.345299 -0.235720
8.30047 3.26309 15.80309 -0.026771 0.027370 0.021569
5.65556 1.30537 15.80934 -0.081421 0.079998 0.020787
7.98022 0.99258 5.27127 0.355037 0.346371 -0.229450
6.04965 8.26944 14.29763 -0.163420 -0.125070 -0.070350
8.27630 7.91025 6.74227 2.311061 -2.311620 -0.841335
5.67433 5.90043 6.74227 -2.313247 2.302045 -0.856057
7.92346 5.47324 14.18168 -0.012026 -0.007357 0.010064
6.07879 8.29811 11.26362 -0.035073 -0.031089 -0.031201
8.27630 7.91025 9.68426 1.696100 -1.676335 0.112502
5.67433 5.90043 9.68426 -1.797785 1.837216 0.278569
7.89608 5.50491 11.22779 -0.007101 -0.005377 -0.004634
5.97041 8.20632 8.21326 1.848829 1.847540 0.187594
8.38890 7.80173 12.73150 0.036996 -0.025188 -0.031721
5.60135 5.98505 12.73497 -0.007685 -0.003729 0.006500
7.98022 5.60436 8.21326 -1.785489 -1.770978 0.139499
5.97041 8.20632 5.27127 -0.343017 -0.348593 -0.234209
8.34690 7.81163 15.63329 0.235962 -0.204153 -0.219635
5.66890 5.88928 15.81661 -0.028190 0.007963 0.059628
7.98022 5.60436 5.27127 0.353544 0.355958 -0.232812
6.03918 12.92953 14.18609 -0.047226 -0.008936 -0.021092
8.27630 12.52203 6.74227 2.315819 -2.315526 -0.844118
5.67433 10.51221 6.74227 -2.311526 2.308055 -0.845887
7.91367 10.14350 14.29191 -0.115624 -0.078621 -0.146885
6.07132 12.90465 11.22880 -0.029561 -0.003536 -0.032973
8.27630 12.52203 9.68426 1.697585 -1.757254 0.041061
5.67433 10.51221 9.68426 -1.800041 1.794792 0.301909
7.88586 10.10920 11.26860 -0.046461 -0.054576 -0.023929
5.97041 12.81810 8.21326 1.796989 1.783418 0.137173
8.38016 12.41220 12.74653 -0.011455 0.019125 -0.083641
5.58340 10.60055 12.72510 -0.033678 0.012386 -0.036865
7.98022 10.21614 8.21326 -1.831311 -1.844610 0.196786
5.97041 12.81810 5.27127 -0.344709 -0.357919 -0.240187
8.28987 12.52378 15.79530 -0.308332 0.307247 0.092854
5.57833 10.56959 15.63001 -0.261930 0.160679 -0.115789
7.98022 10.21614 5.27127 0.351097 0.338790 -0.228903
10.66968 3.65448 14.20106 0.019468 0.025226 0.006302
12.88808 3.29847 6.74227 2.321951 -2.323853 -0.851012
10.28611 1.28865 6.74227 -2.303488 2.301442 -0.854729
12.52521 0.90976 14.21505 0.046243 0.035716 -0.011709
10.68705 3.67153 11.22478 0.005080 0.010957 -0.002126
12.88808 3.29847 9.68426 1.727826 -1.724489 0.053788
10.28611 1.28865 9.68426 -1.805062 1.802464 0.251123
12.50797 0.89006 11.23221 0.018835 0.021956 -0.023258
10.58219 3.59454 8.21326 1.807165 1.818778 0.138207
12.99690 3.18999 12.72968 -0.001488 0.008567 0.007060
10.20057 1.36796 12.73251 -0.001182 0.018692 -0.016134
12.59200 0.99258 8.21326 -1.814277 -1.795543 0.133801
10.58219 3.59454 5.27127 -0.352107 -0.347649 -0.226083
12.92133 3.26284 15.81660 0.019893 0.009196 0.011901
10.27284 1.29894 15.80399 -0.008215 0.042458 -0.014511
12.59200 0.99258 5.27127 0.341026 0.349272 -0.227618
10.71281 8.26947 14.22714 0.283100 0.117399 0.148327
12.88808 7.91025 6.74227 2.319384 -2.314079 -0.845151
10.28611 5.90043 6.74227 -2.311197 2.310332 -0.840882
12.53434 5.50064 14.19283 0.060488 0.056315 0.007712
10.68372 8.29893 11.24062 0.018246 0.001867 0.012668
12.88808 7.91025 9.68426 1.722787 -1.724107 0.146936
10.28611 5.90043 9.68426 -1.803953 1.830610 0.253826
12.51444 5.50097 11.22436 0.010663 0.005713 -0.001498
10.58219 8.20632 8.21326 1.806167 1.818113 0.176794
12.99816 7.80805 12.71574 0.018803 -0.015105 0.025312
10.21548 5.97751 12.69924 0.016095 -0.005142 -0.020791
12.59200 5.60436 8.21326 -1.809430 -1.783042 0.145900
10.58219 8.20632 5.27127 -0.353210 -0.352294 -0.224790
12.96301 7.85009 15.74120 0.009186 0.009361 0.386101
10.31331 5.86949 15.81669 0.060637 -0.012993 0.002301
12.59200 5.60436 5.27127 0.345712 0.357377 -0.227240
10.66848 12.89669 14.19816 0.137147 0.170865 -0.048120
12.88808 12.52203 6.74227 2.319020 -2.309368 -0.856345
10.28611 10.51221 6.74227 -2.306900 2.310169 -0.842470
12.52267 10.13415 14.25112 -0.046806 -0.275853 0.128391
10.67547 12.89745 11.22845 0.039212 0.030209 -0.025695
12.88808 12.52203 9.68426 1.673143 -1.689322 0.021394
10.28611 10.51221 9.68426 -1.853334 1.790873 0.308452
12.50044 10.11847 11.23711 0.006208 -0.014958 0.010790
10.58219 12.81810 8.21326 1.780405 1.782199 0.132031
12.98976 12.40976 12.74000 0.028507 -0.036689 0.014401
10.19584 10.59321 12.73238 0.076432 -0.063932 -0.133638
12.59200 10.21614 8.21326 -1.843228 -1.839892 0.164870
10.58219 12.81810 5.27127 -0.354589 -0.355693 -0.228206
12.91955 12.51173 15.80705 0.121094 -0.086241 -0.024044
10.27795 10.55723 15.78571 0.292269 -0.562891 -0.371737
12.59200 10.21614 5.27127 0.342230 0.339781 -0.223366
7.08255 9.30958 17.47997 3.638961 0.690185 0.368083
6.40429 9.19068 20.19444 0.026434 -0.647565 -2.833836
5.51732 7.63460 19.82432 3.123504 0.442635 0.214499
6.89594 9.27352 21.82597 3.831310 0.935302 0.090019
5.56601 10.71883 19.81623 2.107977 0.959665 -0.298735
5.27235 7.57850 18.84264 -0.903125 -0.097107 -3.430839
6.05597 6.74000 20.03251 0.820073 -0.854118 0.437154
4.66364 7.61641 20.36559 -3.103940 0.090401 2.132972
7.44772 8.41608 22.02779 1.526664 -1.584462 0.884347
7.43419 10.18083 22.04295 0.717625 0.389125 0.157282
6.10837 9.28359 22.42764 -4.053610 -0.061168 2.735819
4.66694 10.75657 20.31323 -2.515097 -0.089222 1.533119
6.12234 11.61653 20.09862 0.242419 0.056805 -0.034236
5.37559 10.73060 18.80120 -0.549937 0.426851 -2.545581
8.57174 9.50658 17.46500 -3.362301 -0.834535 1.187904
9.60297 8.92920 19.50245 -1.220022 0.324485 -0.492850
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total drift: 0.074719 -0.009298 0.209124
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
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free energy TOTEN = -1959.0157192248 eV
energy without entropy= -1959.0835266163 energy(sigma->0) = -1959.03832169
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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 %