vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.06.26 23:54:48
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.45 0.73 1.11 0.77 0.32 0.99
NPAR = 3
POTCAR: PAW_PBE Ti_sv 26Sep2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE Ti_sv 26Sep2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.239 12.277 0.25E-04 0.71E-04 0.16E-07
0 8 10.239 11.419 0.53E-04 0.11E-03 0.30E-07
1 8 10.239 4.010 0.22E-04 0.72E-04 0.29E-07
1 8 10.239 6.182 0.36E-03 0.20E-04 0.85E-07
2 7 10.239 47.177 0.44E-03 0.46E-03 0.68E-07
2 7 10.239 42.437 0.43E-03 0.44E-03 0.66E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06
PAW_PBE Ti_sv 26Sep2005 :
energy of atom 1 EATOM=-1588.0892
kinetic energy error for atom= 0.0139 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 3 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 6 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.004 0.165 0.591- 182 1.84 87 1.84 172 1.99 73 1.99 83 2.28 178 2.28 3 3.23 24 3.35
56 3.36 72 3.37 8 3.38
2 0.170 0.332 0.273- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.005 0.163 0.460- 83 1.85 178 1.88 176 1.97 77 1.98 79 2.19 174 2.24 5 3.17 1 3.23
22 3.45 54 3.45 70 3.48
4 0.170 0.332 0.392- 78 1.84 95 1.84 77 2.01 96 2.01 100 2.05 81 2.05 6 2.87 2 2.94
5 0.003 0.165 0.333- 180 1.84 81 1.84 79 2.05 174 2.05 75 2.05 170 2.05 7 2.94 3 3.17
6 0.172 0.331 0.508- 96 1.84 77 1.85 82 1.96 99 2.00 92 2.11 73 2.12 8 2.87 4 2.87
27 3.45 35 3.47
7 0.003 0.165 0.214- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.173 0.332 0.623- 92 1.78 73 1.79 103 1.89 86 1.90 6 2.87 9 3.31 25 3.34 1 3.38
33 3.41
9 0.008 0.493 0.588- 198 1.82 103 1.85 89 1.99 188 1.99 99 2.18 194 2.29 11 3.18 8 3.31
56 3.38 16 3.38 64 3.41
10 0.170 0.665 0.273- 90 1.84 107 1.84 101 2.05 120 2.05 97 2.05 116 2.05 12 2.94
11 0.004 0.498 0.460- 194 1.86 99 1.87 93 1.97 192 1.98 95 2.19 190 2.21 13 3.15 9 3.18
14 3.47 62 3.47 54 3.47
12 0.170 0.665 0.392- 94 1.84 111 1.84 112 2.01 93 2.01 97 2.05 116 2.05 14 2.87 10 2.94
13 0.003 0.499 0.333- 97 1.84 196 1.84 190 2.05 95 2.05 186 2.05 91 2.05 15 2.94 11 3.15
14 0.173 0.662 0.508- 112 1.85 93 1.86 98 1.94 115 2.02 108 2.07 89 2.10 16 2.87 12 2.87
35 3.46 11 3.47 43 3.47 19 3.47
15 0.003 0.499 0.214- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.170 0.665 0.623- 108 1.79 89 1.79 102 1.89 119 1.90 14 2.87 33 3.36 17 3.36 41 3.38
9 3.38
17 0.002 0.831 0.591- 214 1.84 119 1.85 204 1.96 105 2.01 210 2.26 115 2.29 19 3.22 72 3.36
16 3.36 24 3.37 64 3.37
18 0.170 0.999 0.273- 75 1.84 106 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.005 0.829 0.461- 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 0.170 0.999 0.392- 79 1.84 110 1.84 80 2.01 109 2.01 84 2.05 113 2.05 22 2.86 18 2.94
21 0.003 0.832 0.333- 212 1.84 113 1.84 111 2.05 206 2.05 107 2.05 202 2.05 23 2.94 19 3.17
22 0.171 0.997 0.507- 109 1.84 80 1.85 114 1.96 83 1.99 105 2.11 76 2.12 20 2.86 24 2.87
3 3.45 19 3.47 27 3.48
23 0.003 0.832 0.214- 216 1.84 117 1.84 107 2.05 202 2.05 21 2.94
24 0.170 0.998 0.624- 105 1.79 76 1.80 118 1.86 87 1.91 22 2.87 41 3.32 1 3.35 25 3.37
17 3.37
25 0.337 0.165 0.590- 86 1.83 135 1.85 121 1.98 76 1.98 82 2.25 131 2.28 27 3.23 8 3.34
48 3.34 24 3.37 32 3.38
26 0.503 0.332 0.273- 122 1.84 139 1.84 133 2.05 152 2.05 129 2.05 148 2.05 28 2.94
27 0.337 0.165 0.460- 131 1.87 82 1.87 125 1.97 80 1.98 127 2.20 78 2.20 29 3.15 25 3.23
6 3.45 46 3.45 30 3.47 22 3.48
28 0.503 0.332 0.392- 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 0.165 0.333- 84 1.84 129 1.84 127 2.05 78 2.05 123 2.05 74 2.05 31 2.94 27 3.15
30 0.506 0.329 0.508- 144 1.85 125 1.86 130 1.95 147 2.01 140 2.07 121 2.12 32 2.87 28 2.87
35 3.46 51 3.47 27 3.47 59 3.48
31 0.337 0.165 0.214- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.504 0.332 0.623- 140 1.78 121 1.79 151 1.89 134 1.91 30 2.87 49 3.36 33 3.36 25 3.38
57 3.39
33 0.341 0.502 0.591- 102 1.86 151 1.86 137 1.90 92 2.05 98 2.27 147 2.29 35 3.23 16 3.36
32 3.36 40 3.40 8 3.41
34 0.503 0.665 0.273- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.341 0.497 0.461- 147 1.84 98 1.89 141 1.96 96 1.99 143 2.18 94 2.25 37 3.18 33 3.23
38 3.45 14 3.46 30 3.46 6 3.47
36 0.503 0.665 0.392- 142 1.84 159 1.84 141 2.03 160 2.04 145 2.05 164 2.05 34 2.94 38 2.97
37 0.337 0.499 0.333- 145 1.84 100 1.84 94 2.05 143 2.05 90 2.05 139 2.05 39 2.94 35 3.18
38 0.504 0.662 0.512- 141 1.87 160 1.90 146 1.95 163 2.01 137 2.08 156 2.12 36 2.97 40 3.01
35 3.45
39 0.337 0.499 0.214- 149 1.84 104 1.84 90 2.05 139 2.05 37 2.94
40 0.506 0.667 0.633- 217 1.82 156 1.88 137 1.93 167 1.95 150 1.95 38 3.01 65 3.38 33 3.40
41 0.333 0.835 0.587- 167 1.76 118 1.89 108 2.00 153 2.01 114 2.20 163 2.25 43 3.16 24 3.32
16 3.38 48 3.39
42 0.503 0.999 0.273- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.339 0.829 0.460- 163 1.84 114 1.89 112 1.97 157 1.98 159 2.17 110 2.23 45 3.15 41 3.16
14 3.47 46 3.48
44 0.503 0.999 0.392- 127 1.84 158 1.84 128 2.01 157 2.01 132 2.05 161 2.05 46 2.86 42 2.94
45 0.337 0.832 0.333- 116 1.84 161 1.84 110 2.05 159 2.05 106 2.05 155 2.05 47 2.94 43 3.15
46 0.503 0.999 0.508- 157 1.85 128 1.85 131 1.96 162 2.01 153 2.09 124 2.11 44 2.86 48 2.87
27 3.45 51 3.46 43 3.48
47 0.337 0.832 0.214- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.502 0.999 0.623- 153 1.78 124 1.79 135 1.89 166 1.90 46 2.87 65 3.30 25 3.34 49 3.37
41 3.39
49 0.671 0.165 0.590- 134 1.84 183 1.84 169 1.98 124 1.99 130 2.26 179 2.27 51 3.21 72 3.36
32 3.36 56 3.36 48 3.37
50 0.837 0.332 0.273- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.673 0.163 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
54 3.46 46 3.46 70 3.46 30 3.47
52 0.837 0.332 0.392- 191 1.84 174 1.84 173 2.01 192 2.01 177 2.05 196 2.05 54 2.86 50 2.94
53 0.670 0.165 0.333- 132 1.84 177 1.84 175 2.05 126 2.05 171 2.05 122 2.05 55 2.94 51 3.17
54 0.840 0.329 0.508- 192 1.85 173 1.85 178 1.94 195 2.01 188 2.09 169 2.11 52 2.86 56 2.88
3 3.45 51 3.46 11 3.47
55 0.670 0.165 0.214- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94
56 0.838 0.331 0.624- 188 1.80 169 1.80 199 1.86 182 1.91 54 2.88 57 3.33 1 3.36 49 3.36
9 3.38
57 0.675 0.496 0.588- 150 1.76 199 1.89 185 1.98 140 2.03 195 2.21 146 2.25 59 3.17 56 3.33
32 3.39 64 3.39
58 0.837 0.665 0.273- 186 1.84 203 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.672 0.498 0.460- 195 1.85 146 1.88 189 1.97 144 1.99 191 2.18 142 2.23 61 3.16 57 3.17
30 3.48 62 3.48
60 0.837 0.665 0.392- 190 1.84 207 1.84 208 2.02 189 2.02 193 2.05 212 2.05 62 2.92 58 2.94
61 0.670 0.499 0.333- 193 1.84 148 1.84 142 2.05 191 2.05 138 2.05 187 2.05 63 2.94 59 3.16
62 0.838 0.664 0.510- 189 1.87 208 1.87 194 1.96 211 2.00 185 2.09 204 2.12 60 2.92 64 2.94
19 3.46 67 3.46 11 3.47 59 3.48
63 0.670 0.499 0.214- 197 1.84 152 1.84 138 2.05 187 2.05 61 2.94
64 0.842 0.660 0.628- 185 1.82 204 1.83 198 1.87 215 2.01 62 2.94 17 3.37 57 3.39 9 3.41
65 0.662 0.835 0.586- 166 1.84 156 1.91 215 1.95 201 2.04 162 2.09 211 2.26 67 3.14 48 3.30
40 3.38 72 3.43
66 0.837 0.999 0.273- 171 1.84 202 1.84 184 2.05 213 2.05 180 2.05 209 2.05 68 2.94
67 0.671 0.827 0.460- 211 1.85 162 1.92 160 1.95 205 2.01 207 2.16 158 2.24 65 3.14 69 3.15
62 3.46
68 0.837 0.999 0.392- 175 1.84 206 1.84 176 2.01 205 2.02 180 2.05 209 2.05 70 2.87 66 2.94
69 0.670 0.832 0.333- 209 1.84 164 1.84 207 2.05 158 2.05 203 2.05 154 2.05 71 2.94 67 3.15
70 0.839 0.995 0.508- 205 1.84 176 1.86 210 1.94 179 2.02 201 2.08 172 2.13 68 2.87 72 2.87
19 3.46 51 3.46 3 3.48
71 0.670 0.832 0.214- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.837 0.998 0.623- 201 1.78 172 1.79 214 1.90 183 1.90 70 2.87 17 3.36 49 3.36 1 3.37
65 3.43
73 0.104 0.264 0.575- 8 1.79 1 1.99 6 2.12
74 0.264 0.238 0.273- 2 1.84 31 2.05 29 2.05
75 0.076 0.093 0.273- 18 1.84 7 2.05 5 2.05
76 0.238 0.065 0.574- 24 1.80 25 1.98 22 2.12
77 0.105 0.266 0.454- 6 1.85 3 1.98 4 2.01
78 0.264 0.238 0.392- 4 1.84 29 2.05 27 2.20
79 0.076 0.093 0.392- 20 1.84 5 2.05 3 2.19
80 0.236 0.065 0.454- 22 1.85 27 1.98 20 2.01
81 0.097 0.259 0.333- 5 1.84 4 2.05 2 2.05
82 0.272 0.231 0.515- 27 1.87 6 1.96 25 2.25
83 0.070 0.099 0.515- 3 1.85 22 1.99 1 2.28
84 0.243 0.071 0.333- 29 1.84 20 2.05 18 2.05
85 0.097 0.259 0.214- 7 1.84 2 2.05
86 0.267 0.235 0.639- 25 1.83 8 1.90
87 0.075 0.094 0.640- 1 1.84 24 1.91
88 0.243 0.071 0.214- 31 1.84 18 2.05
89 0.105 0.596 0.574- 16 1.79 9 1.99 14 2.10
90 0.264 0.571 0.273- 10 1.84 39 2.05 37 2.05
91 0.076 0.426 0.273- 2 1.84 15 2.05 13 2.05
92 0.238 0.399 0.574- 8 1.78 33 2.05 6 2.11
93 0.104 0.598 0.454- 14 1.86 11 1.97 12 2.01
94 0.264 0.571 0.392- 12 1.84 37 2.05 35 2.25
95 0.076 0.426 0.392- 4 1.84 13 2.05 11 2.19
96 0.237 0.398 0.454- 6 1.84 35 1.99 4 2.01
97 0.097 0.593 0.333- 13 1.84 12 2.05 10 2.05
98 0.272 0.564 0.515- 35 1.89 14 1.94 33 2.27
99 0.070 0.432 0.515- 11 1.87 6 2.00 9 2.18
100 0.243 0.405 0.333- 37 1.84 4 2.05 2 2.05
101 0.097 0.593 0.214- 15 1.84 10 2.05
102 0.265 0.571 0.640- 33 1.86 16 1.89
103 0.077 0.425 0.639- 9 1.85 8 1.89
104 0.243 0.405 0.214- 39 1.84 2 2.05
105 0.103 0.931 0.574- 24 1.79 17 2.01 22 2.11
106 0.264 0.905 0.273- 18 1.84 47 2.05 45 2.05
107 0.076 0.759 0.273- 10 1.84 23 2.05 21 2.05
108 0.234 0.733 0.573- 16 1.79 41 2.00 14 2.07
109 0.104 0.932 0.454- 22 1.84 19 1.99 20 2.01
110 0.264 0.905 0.392- 20 1.84 45 2.05 43 2.23
111 0.076 0.759 0.392- 12 1.84 21 2.05 19 2.19
112 0.236 0.731 0.454- 14 1.85 43 1.97 12 2.01
113 0.097 0.926 0.333- 21 1.84 20 2.05 18 2.05
114 0.271 0.898 0.514- 43 1.89 22 1.96 41 2.20
115 0.069 0.764 0.515- 19 1.83 14 2.02 17 2.29
116 0.243 0.738 0.333- 45 1.84 12 2.05 10 2.05
117 0.097 0.926 0.214- 23 1.84 18 2.05
118 0.263 0.905 0.639- 24 1.86 41 1.89
119 0.075 0.760 0.639- 17 1.85 16 1.90
120 0.243 0.738 0.214- 47 1.84 10 2.05
121 0.437 0.264 0.575- 32 1.79 25 1.98 30 2.12
122 0.597 0.238 0.273- 26 1.84 55 2.05 53 2.05
123 0.409 0.093 0.273- 42 1.84 31 2.05 29 2.05
124 0.570 0.066 0.575- 48 1.79 49 1.99 46 2.11
125 0.437 0.266 0.454- 30 1.86 27 1.97 28 2.01
126 0.597 0.238 0.392- 28 1.84 53 2.05 51 2.25
127 0.409 0.093 0.392- 44 1.84 29 2.05 27 2.20
128 0.570 0.064 0.454- 46 1.85 51 1.98 44 2.01
129 0.431 0.259 0.333- 29 1.84 28 2.05 26 2.05
130 0.605 0.230 0.515- 51 1.88 30 1.95 49 2.26
131 0.403 0.100 0.514- 27 1.87 46 1.96 25 2.28
132 0.576 0.071 0.333- 53 1.84 44 2.05 42 2.05
133 0.431 0.259 0.214- 31 1.84 26 2.05
134 0.599 0.235 0.639- 49 1.84 32 1.91
135 0.408 0.094 0.639- 25 1.85 48 1.89
136 0.576 0.071 0.214- 55 1.84 42 2.05
137 0.437 0.598 0.578- 33 1.90 40 1.93 38 2.08
138 0.597 0.571 0.273- 34 1.84 63 2.05 61 2.05
139 0.409 0.426 0.273- 26 1.84 39 2.05 37 2.05
140 0.572 0.395 0.573- 32 1.78 57 2.03 30 2.07
141 0.438 0.599 0.456- 38 1.87 35 1.96 36 2.03
142 0.597 0.571 0.392- 36 1.84 61 2.05 59 2.23
143 0.409 0.426 0.392- 28 1.84 37 2.05 35 2.18
144 0.570 0.397 0.454- 30 1.85 59 1.99 28 2.01
145 0.431 0.593 0.333- 37 1.84 36 2.05 34 2.05
146 0.605 0.564 0.515- 59 1.88 38 1.95 57 2.25
147 0.404 0.432 0.515- 35 1.84 30 2.01 33 2.29
148 0.576 0.405 0.333- 61 1.84 28 2.05 26 2.05
149 0.431 0.593 0.214- 39 1.84 34 2.05
150 0.601 0.563 0.632- 57 1.76 40 1.95
151 0.409 0.426 0.639- 33 1.86 32 1.89
152 0.576 0.405 0.214- 63 1.84 26 2.05
153 0.435 0.934 0.574- 48 1.78 41 2.01 46 2.09
154 0.597 0.905 0.273- 42 1.84 71 2.05 69 2.05
155 0.409 0.759 0.273- 34 1.84 47 2.05 45 2.05
156 0.571 0.733 0.578- 40 1.88 65 1.91 38 2.12
157 0.438 0.932 0.454- 46 1.85 43 1.98 44 2.01
158 0.597 0.905 0.392- 44 1.84 69 2.05 67 2.24
159 0.409 0.759 0.392- 36 1.84 45 2.05 43 2.17
160 0.569 0.730 0.456- 38 1.90 67 1.95 36 2.04
161 0.431 0.926 0.333- 45 1.84 44 2.05 42 2.05
162 0.605 0.897 0.516- 67 1.92 46 2.01 65 2.09
163 0.403 0.766 0.515- 43 1.84 38 2.01 41 2.25
164 0.576 0.738 0.333- 69 1.84 36 2.05 34 2.05
165 0.431 0.926 0.214- 47 1.84 42 2.05
166 0.598 0.905 0.638- 65 1.84 48 1.90
167 0.402 0.763 0.632- 41 1.76 40 1.95
168 0.576 0.738 0.214- 71 1.84 34 2.05
169 0.770 0.264 0.574- 56 1.80 49 1.98 54 2.11
170 0.931 0.238 0.273- 50 1.84 7 2.05 5 2.05
171 0.743 0.093 0.273- 66 1.84 55 2.05 53 2.05
172 0.905 0.066 0.575- 72 1.79 1 1.99 70 2.13
173 0.772 0.265 0.454- 54 1.85 51 1.97 52 2.01
174 0.931 0.238 0.392- 52 1.84 5 2.05 3 2.24
175 0.743 0.093 0.392- 68 1.84 53 2.05 51 2.18
176 0.903 0.064 0.454- 70 1.86 3 1.97 68 2.01
177 0.764 0.259 0.333- 53 1.84 52 2.05 50 2.05
178 0.938 0.230 0.515- 3 1.88 54 1.94 1 2.28
179 0.736 0.098 0.515- 51 1.84 70 2.02 49 2.27
180 0.909 0.071 0.333- 5 1.84 68 2.05 66 2.05
181 0.764 0.259 0.214- 55 1.84 50 2.05
182 0.933 0.235 0.639- 1 1.84 56 1.91
183 0.741 0.093 0.639- 49 1.84 72 1.90
184 0.909 0.071 0.214- 7 1.84 66 2.05
185 0.773 0.598 0.576- 64 1.82 57 1.98 62 2.09
186 0.931 0.571 0.273- 58 1.84 15 2.05 13 2.05
187 0.743 0.426 0.273- 50 1.84 63 2.05 61 2.05
188 0.905 0.397 0.574- 56 1.80 9 1.99 54 2.09
189 0.771 0.600 0.455- 62 1.87 59 1.97 60 2.02
190 0.931 0.571 0.392- 60 1.84 13 2.05 11 2.21
191 0.743 0.426 0.392- 52 1.84 61 2.05 59 2.18
192 0.904 0.397 0.454- 54 1.85 11 1.98 52 2.01
193 0.764 0.593 0.333- 61 1.84 60 2.05 58 2.05
194 0.938 0.564 0.514- 11 1.86 62 1.96 9 2.29
195 0.738 0.432 0.514- 59 1.85 54 2.01 57 2.21
196 0.909 0.405 0.333- 13 1.84 52 2.05 50 2.05
197 0.764 0.593 0.214- 63 1.84 58 2.05
198 0.938 0.566 0.635- 9 1.82 64 1.87
199 0.745 0.424 0.639- 56 1.86 57 1.89
200 0.909 0.405 0.214- 15 1.84 50 2.05
201 0.770 0.932 0.574- 72 1.78 65 2.04 70 2.08
202 0.931 0.905 0.273- 66 1.84 23 2.05 21 2.05
203 0.743 0.759 0.273- 58 1.84 71 2.05 69 2.05
204 0.904 0.732 0.577- 64 1.83 17 1.96 62 2.12
205 0.771 0.932 0.454- 70 1.84 67 2.01 68 2.02
206 0.931 0.905 0.392- 68 1.84 21 2.05 19 2.25
207 0.743 0.759 0.392- 60 1.84 69 2.05 67 2.16
208 0.902 0.731 0.455- 62 1.87 19 1.97 60 2.02
209 0.764 0.926 0.333- 69 1.84 68 2.05 66 2.05
210 0.938 0.896 0.515- 19 1.89 70 1.94 17 2.26
211 0.736 0.765 0.515- 67 1.85 62 2.00 65 2.26
212 0.909 0.738 0.333- 21 1.84 60 2.05 58 2.05
213 0.764 0.926 0.214- 71 1.84 66 2.05
214 0.933 0.904 0.639- 17 1.84 72 1.90
215 0.741 0.764 0.638- 65 1.95 64 2.01
216 0.909 0.738 0.214- 23 1.84 58 2.05
217 0.516 0.678 0.706- 40 1.82
218 0.467 0.670 0.800- 220 1.71 221 1.79 219 1.83
219 0.402 0.555 0.792- 224 1.01 222 1.01 223 1.07 218 1.83
220 0.523 0.677 0.861- 227 0.99 225 1.04 226 1.08 218 1.71
221 0.397 0.778 0.792- 228 1.03 230 1.03 229 1.09 218 1.79
222 0.373 0.549 0.754- 219 1.01
223 0.446 0.492 0.796- 219 1.07
224 0.349 0.552 0.819- 219 1.01
225 0.568 0.617 0.864- 220 1.04
226 0.561 0.744 0.866- 220 1.08
227 0.476 0.674 0.891- 220 0.99
228 0.338 0.776 0.817- 221 1.03
229 0.436 0.844 0.802- 221 1.09
230 0.372 0.781 0.753- 221 1.03
231 0.651 0.715 0.695-
232 0.739 0.650 0.767-
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)
0.004274560 0.164727390 0.590888860
0.170013000 0.331996690 0.273113420
0.005264280 0.162954010 0.460333150
0.170013000 0.331996690 0.391895510
0.003346330 0.165330020 0.332504470
0.172345290 0.331112550 0.507629360
0.003346330 0.165330020 0.213722380
0.172656930 0.331662420 0.623364950
0.008333880 0.493378330 0.588067100
0.170013000 0.665330020 0.273113420
0.004202840 0.498232200 0.459665290
0.170013000 0.665330020 0.391895510
0.003346330 0.498663360 0.332504470
0.172852020 0.662414460 0.507721740
0.003346330 0.498663360 0.213722380
0.169975410 0.664956180 0.623445790
0.002267050 0.830949390 0.590742070
0.170013000 0.998663360 0.273113420
0.005023510 0.828694940 0.460650250
0.170013000 0.998663360 0.391895510
0.003346330 0.831996690 0.332504470
0.170819970 0.996857310 0.507462760
0.003346330 0.831996690 0.213722380
0.169927600 0.997951020 0.623523670
0.336539440 0.165101090 0.589959630
0.503346330 0.331996690 0.273113420
0.337065290 0.165098960 0.459697270
0.503346330 0.331996690 0.391895510
0.336679660 0.165330020 0.332504470
0.506276700 0.329466420 0.507661020
0.336679660 0.165330020 0.213722380
0.504242320 0.331925230 0.623382320
0.340706790 0.502108970 0.590963980
0.503346330 0.665330020 0.273113420
0.340564330 0.496988050 0.460710390
0.503346330 0.665330020 0.391895510
0.336679660 0.498663360 0.332504470
0.504143370 0.661692800 0.511766910
0.336679660 0.498663360 0.213722380
0.505795910 0.667353200 0.633293960
0.332989050 0.834508050 0.587179030
0.503346330 0.998663360 0.273113420
0.339025570 0.829307190 0.459689490
0.503346330 0.998663360 0.391895510
0.336679660 0.831996690 0.332504470
0.502857550 0.999407660 0.507518770
0.336679660 0.831996690 0.213722380
0.501920230 0.999468040 0.623489920
0.670528930 0.164976400 0.590133580
0.836679660 0.331996690 0.273113420
0.672935980 0.162580490 0.460382420
0.836679660 0.331996690 0.391895510
0.670013000 0.165330020 0.332504470
0.839655970 0.329133320 0.507510370
0.670013000 0.165330020 0.213722380
0.837577870 0.331076130 0.623617040
0.674735260 0.495972210 0.587793320
0.836679660 0.665330020 0.273113420
0.672242170 0.497584270 0.459914600
0.836679660 0.665330020 0.391895510
0.670013000 0.498663360 0.332504470
0.838327480 0.663737060 0.509670070
0.670013000 0.498663360 0.213722380
0.841713230 0.660112060 0.628208060
0.661734720 0.835366490 0.586145070
0.836679660 0.998663360 0.273113420
0.670996120 0.826969650 0.459508190
0.836679660 0.998663360 0.391895510
0.670013000 0.831996690 0.332504470
0.838522070 0.994864280 0.507618400
0.670013000 0.831996690 0.213722380
0.836546690 0.998078540 0.623360520
0.104363880 0.264144140 0.574691490
0.264046330 0.237963360 0.273113420
0.075979660 0.092696690 0.273113420
0.237554860 0.065345530 0.574272770
0.104824140 0.265569750 0.454395630
0.264046330 0.237963360 0.391895510
0.075979660 0.092696690 0.391895510
0.235917120 0.064783170 0.454125850
0.097379660 0.259363360 0.332504470
0.271812020 0.230605900 0.514994200
0.069836150 0.098859520 0.514913430
0.242646330 0.071296690 0.332504470
0.097379660 0.259363360 0.213722380
0.266594460 0.235178710 0.639158620
0.075086140 0.094010970 0.639559890
0.242646330 0.071296690 0.213722380
0.104955030 0.596487350 0.573974220
0.264046330 0.571296690 0.273113420
0.075979660 0.426030020 0.273113420
0.238481290 0.398626730 0.574282500
0.104418720 0.598497670 0.453957790
0.264046330 0.571296690 0.391895510
0.075979660 0.426030020 0.391895510
0.236784440 0.397682840 0.454192280
0.097379660 0.592696690 0.332504470
0.272260580 0.564032680 0.515020500
0.069951420 0.432334050 0.514676520
0.242646330 0.404630020 0.332504470
0.097379660 0.592696690 0.213722380
0.264863100 0.570582150 0.639536220
0.076976210 0.424723130 0.639200410
0.242646330 0.404630020 0.213722380
0.103078190 0.931062130 0.574117760
0.264046330 0.904630020 0.273113420
0.075979660 0.759363360 0.273113420
0.233803440 0.732661460 0.573267980
0.103820340 0.932377230 0.454098860
0.264046330 0.904630020 0.391895510
0.075979660 0.759363360 0.391895510
0.236383120 0.730768160 0.454065780
0.097379660 0.926030020 0.332504470
0.270836220 0.897629200 0.513536760
0.068991440 0.764397340 0.514596900
0.242646330 0.737963360 0.332504470
0.097379660 0.926030020 0.213722380
0.263164500 0.905053330 0.639441380
0.075087510 0.759972400 0.639097480
0.242646330 0.737963360 0.213722380
0.436608080 0.263841910 0.574633750
0.597379660 0.237963360 0.273113420
0.409313000 0.092696690 0.273113420
0.570124080 0.066006480 0.574512940
0.437361750 0.265505770 0.454020970
0.597379660 0.237963360 0.391895510
0.409313000 0.092696690 0.391895510
0.570001910 0.063946260 0.454112000
0.430713000 0.259363360 0.332504470
0.604854260 0.229613990 0.514565460
0.403072510 0.099535880 0.514341880
0.575979660 0.071296690 0.332504470
0.430713000 0.259363360 0.213722380
0.599062030 0.235479720 0.638905550
0.407787220 0.094093350 0.639256190
0.575979660 0.071296690 0.213722380
0.436555830 0.597603880 0.577936730
0.597379660 0.571296690 0.273113420
0.409313000 0.426030020 0.273113420
0.571962750 0.395010820 0.573292310
0.438455030 0.599290020 0.455536990
0.597379660 0.571296690 0.391895510
0.409313000 0.426030020 0.391895510
0.569941750 0.397484180 0.454192700
0.430713000 0.592696690 0.332504470
0.605474240 0.563688570 0.514876590
0.404056480 0.432220620 0.514991130
0.575979660 0.404630020 0.332504470
0.430713000 0.592696690 0.213722380
0.601288690 0.563287590 0.632027110
0.409007180 0.425535300 0.639294180
0.575979660 0.404630020 0.213722380
0.435433970 0.934241730 0.573649970
0.597379660 0.904630020 0.273113420
0.409313000 0.759363360 0.273113420
0.570807630 0.732994630 0.577776360
0.437978290 0.932385650 0.454247120
0.597379660 0.904630020 0.391895510
0.409313000 0.759363360 0.391895510
0.569061230 0.730352570 0.455847820
0.430713000 0.926030020 0.332504470
0.604885810 0.896726910 0.515641770
0.402627650 0.765821950 0.514587990
0.575979660 0.737963360 0.332504470
0.430713000 0.926030020 0.213722380
0.598143130 0.905047910 0.638224260
0.401699960 0.762751870 0.631719960
0.575979660 0.737963360 0.213722380
0.770369120 0.263633040 0.574244120
0.930713000 0.237963360 0.273113420
0.742646330 0.092696690 0.273113420
0.904538240 0.065504170 0.574768390
0.771532980 0.265017690 0.454060720
0.930713000 0.237963360 0.391895510
0.742646330 0.092696690 0.391895510
0.903255410 0.063888710 0.454319410
0.764046330 0.259363360 0.332504470
0.938478580 0.230220220 0.514692670
0.736444060 0.098484630 0.514897010
0.909313000 0.071296690 0.332504470
0.764046330 0.259363360 0.213722380
0.933169810 0.235265380 0.639469150
0.741474670 0.093412450 0.638920860
0.909313000 0.071296690 0.213722380
0.773309770 0.597510230 0.576198210
0.930713000 0.571296690 0.273113420
0.742646330 0.426030020 0.273113420
0.905350700 0.396578370 0.573752700
0.771364300 0.599652260 0.454963310
0.930713000 0.571296690 0.391895510
0.742646330 0.426030020 0.391895510
0.903594130 0.397285930 0.454037760
0.764046330 0.592696690 0.332504470
0.938395500 0.564043960 0.514102870
0.737540390 0.431846240 0.513756780
0.909313000 0.404630020 0.332504470
0.764046330 0.592696690 0.213722380
0.937514670 0.565761110 0.635172370
0.744650620 0.423586330 0.639422010
0.909313000 0.404630020 0.213722380
0.770314140 0.932226750 0.573878880
0.930713000 0.904630020 0.273113420
0.742646330 0.759363360 0.273113420
0.904009410 0.732093290 0.577070350
0.770698700 0.931743380 0.454205320
0.930713000 0.904630020 0.391895510
0.742646330 0.759363360 0.391895510
0.902364210 0.730847740 0.454850730
0.764046330 0.926030020 0.332504470
0.937946820 0.896450260 0.515322700
0.735779460 0.765473590 0.514871780
0.909313000 0.737963360 0.332504470
0.764046330 0.926030020 0.213722380
0.932947040 0.904327180 0.639184900
0.741252620 0.764176950 0.637584670
0.909313000 0.737963360 0.213722380
0.515774440 0.678181090 0.706243820
0.466581220 0.669811760 0.799784820
0.402482250 0.554997970 0.791533250
0.523459330 0.676618840 0.860776150
0.396803170 0.777611870 0.792329060
0.372893810 0.549349840 0.754227710
0.445684010 0.491818090 0.796136760
0.348579690 0.551838980 0.819033620
0.568455500 0.616700630 0.863869620
0.561459580 0.743933510 0.865998720
0.475958290 0.673975790 0.890693970
0.337648480 0.775599850 0.817411120
0.436199600 0.843947340 0.801879700
0.372416260 0.780568950 0.752947650
0.651144910 0.714786110 0.695158180
0.739403940 0.650316530 0.766982660
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)
0.00427456 0.16472739 0.59088886
0.17001300 0.33199669 0.27311342
0.00526428 0.16295401 0.46033315
0.17001300 0.33199669 0.39189551
0.00334633 0.16533002 0.33250447
0.17234529 0.33111255 0.50762936
0.00334633 0.16533002 0.21372238
0.17265693 0.33166242 0.62336495
0.00833388 0.49337833 0.58806710
0.17001300 0.66533002 0.27311342
0.00420284 0.49823220 0.45966529
0.17001300 0.66533002 0.39189551
0.00334633 0.49866336 0.33250447
0.17285202 0.66241446 0.50772174
0.00334633 0.49866336 0.21372238
0.16997541 0.66495618 0.62344579
0.00226705 0.83094939 0.59074207
0.17001300 0.99866336 0.27311342
0.00502351 0.82869494 0.46065025
0.17001300 0.99866336 0.39189551
0.00334633 0.83199669 0.33250447
0.17081997 0.99685731 0.50746276
0.00334633 0.83199669 0.21372238
0.16992760 0.99795102 0.62352367
0.33653944 0.16510109 0.58995963
0.50334633 0.33199669 0.27311342
0.33706529 0.16509896 0.45969727
0.50334633 0.33199669 0.39189551
0.33667966 0.16533002 0.33250447
0.50627670 0.32946642 0.50766102
0.33667966 0.16533002 0.21372238
0.50424232 0.33192523 0.62338232
0.34070679 0.50210897 0.59096398
0.50334633 0.66533002 0.27311342
0.34056433 0.49698805 0.46071039
0.50334633 0.66533002 0.39189551
0.33667966 0.49866336 0.33250447
0.50414337 0.66169280 0.51176691
0.33667966 0.49866336 0.21372238
0.50579591 0.66735320 0.63329396
0.33298905 0.83450805 0.58717903
0.50334633 0.99866336 0.27311342
0.33902557 0.82930719 0.45968949
0.50334633 0.99866336 0.39189551
0.33667966 0.83199669 0.33250447
0.50285755 0.99940766 0.50751877
0.33667966 0.83199669 0.21372238
0.50192023 0.99946804 0.62348992
0.67052893 0.16497640 0.59013358
0.83667966 0.33199669 0.27311342
0.67293598 0.16258049 0.46038242
0.83667966 0.33199669 0.39189551
0.67001300 0.16533002 0.33250447
0.83965597 0.32913332 0.50751037
0.67001300 0.16533002 0.21372238
0.83757787 0.33107613 0.62361704
0.67473526 0.49597221 0.58779332
0.83667966 0.66533002 0.27311342
0.67224217 0.49758427 0.45991460
0.83667966 0.66533002 0.39189551
0.67001300 0.49866336 0.33250447
0.83832748 0.66373706 0.50967007
0.67001300 0.49866336 0.21372238
0.84171323 0.66011206 0.62820806
0.66173472 0.83536649 0.58614507
0.83667966 0.99866336 0.27311342
0.67099612 0.82696965 0.45950819
0.83667966 0.99866336 0.39189551
0.67001300 0.83199669 0.33250447
0.83852207 0.99486428 0.50761840
0.67001300 0.83199669 0.21372238
0.83654669 0.99807854 0.62336052
0.10436388 0.26414414 0.57469149
0.26404633 0.23796336 0.27311342
0.07597966 0.09269669 0.27311342
0.23755486 0.06534553 0.57427277
0.10482414 0.26556975 0.45439563
0.26404633 0.23796336 0.39189551
0.07597966 0.09269669 0.39189551
0.23591712 0.06478317 0.45412585
0.09737966 0.25936336 0.33250447
0.27181202 0.23060590 0.51499420
0.06983615 0.09885952 0.51491343
0.24264633 0.07129669 0.33250447
0.09737966 0.25936336 0.21372238
0.26659446 0.23517871 0.63915862
0.07508614 0.09401097 0.63955989
0.24264633 0.07129669 0.21372238
0.10495503 0.59648735 0.57397422
0.26404633 0.57129669 0.27311342
0.07597966 0.42603002 0.27311342
0.23848129 0.39862673 0.57428250
0.10441872 0.59849767 0.45395779
0.26404633 0.57129669 0.39189551
0.07597966 0.42603002 0.39189551
0.23678444 0.39768284 0.45419228
0.09737966 0.59269669 0.33250447
0.27226058 0.56403268 0.51502050
0.06995142 0.43233405 0.51467652
0.24264633 0.40463002 0.33250447
0.09737966 0.59269669 0.21372238
0.26486310 0.57058215 0.63953622
0.07697621 0.42472313 0.63920041
0.24264633 0.40463002 0.21372238
0.10307819 0.93106213 0.57411776
0.26404633 0.90463002 0.27311342
0.07597966 0.75936336 0.27311342
0.23380344 0.73266146 0.57326798
0.10382034 0.93237723 0.45409886
0.26404633 0.90463002 0.39189551
0.07597966 0.75936336 0.39189551
0.23638312 0.73076816 0.45406578
0.09737966 0.92603002 0.33250447
0.27083622 0.89762920 0.51353676
0.06899144 0.76439734 0.51459690
0.24264633 0.73796336 0.33250447
0.09737966 0.92603002 0.21372238
0.26316450 0.90505333 0.63944138
0.07508751 0.75997240 0.63909748
0.24264633 0.73796336 0.21372238
0.43660808 0.26384191 0.57463375
0.59737966 0.23796336 0.27311342
0.40931300 0.09269669 0.27311342
0.57012408 0.06600648 0.57451294
0.43736175 0.26550577 0.45402097
0.59737966 0.23796336 0.39189551
0.40931300 0.09269669 0.39189551
0.57000191 0.06394626 0.45411200
0.43071300 0.25936336 0.33250447
0.60485426 0.22961399 0.51456546
0.40307251 0.09953588 0.51434188
0.57597966 0.07129669 0.33250447
0.43071300 0.25936336 0.21372238
0.59906203 0.23547972 0.63890555
0.40778722 0.09409335 0.63925619
0.57597966 0.07129669 0.21372238
0.43655583 0.59760388 0.57793673
0.59737966 0.57129669 0.27311342
0.40931300 0.42603002 0.27311342
0.57196275 0.39501082 0.57329231
0.43845503 0.59929002 0.45553699
0.59737966 0.57129669 0.39189551
0.40931300 0.42603002 0.39189551
0.56994175 0.39748418 0.45419270
0.43071300 0.59269669 0.33250447
0.60547424 0.56368857 0.51487659
0.40405648 0.43222062 0.51499113
0.57597966 0.40463002 0.33250447
0.43071300 0.59269669 0.21372238
0.60128869 0.56328759 0.63202711
0.40900718 0.42553530 0.63929418
0.57597966 0.40463002 0.21372238
0.43543397 0.93424173 0.57364997
0.59737966 0.90463002 0.27311342
0.40931300 0.75936336 0.27311342
0.57080763 0.73299463 0.57777636
0.43797829 0.93238565 0.45424712
0.59737966 0.90463002 0.39189551
0.40931300 0.75936336 0.39189551
0.56906123 0.73035257 0.45584782
0.43071300 0.92603002 0.33250447
0.60488581 0.89672691 0.51564177
0.40262765 0.76582195 0.51458799
0.57597966 0.73796336 0.33250447
0.43071300 0.92603002 0.21372238
0.59814313 0.90504791 0.63822426
0.40169996 0.76275187 0.63171996
0.57597966 0.73796336 0.21372238
0.77036912 0.26363304 0.57424412
0.93071300 0.23796336 0.27311342
0.74264633 0.09269669 0.27311342
0.90453824 0.06550417 0.57476839
0.77153298 0.26501769 0.45406072
0.93071300 0.23796336 0.39189551
0.74264633 0.09269669 0.39189551
0.90325541 0.06388871 0.45431941
0.76404633 0.25936336 0.33250447
0.93847858 0.23022022 0.51469267
0.73644406 0.09848463 0.51489701
0.90931300 0.07129669 0.33250447
0.76404633 0.25936336 0.21372238
0.93316981 0.23526538 0.63946915
0.74147467 0.09341245 0.63892086
0.90931300 0.07129669 0.21372238
0.77330977 0.59751023 0.57619821
0.93071300 0.57129669 0.27311342
0.74264633 0.42603002 0.27311342
0.90535070 0.39657837 0.57375270
0.77136430 0.59965226 0.45496331
0.93071300 0.57129669 0.39189551
0.74264633 0.42603002 0.39189551
0.90359413 0.39728593 0.45403776
0.76404633 0.59269669 0.33250447
0.93839550 0.56404396 0.51410287
0.73754039 0.43184624 0.51375678
0.90931300 0.40463002 0.33250447
0.76404633 0.59269669 0.21372238
0.93751467 0.56576111 0.63517237
0.74465062 0.42358633 0.63942201
0.90931300 0.40463002 0.21372238
0.77031414 0.93222675 0.57387888
0.93071300 0.90463002 0.27311342
0.74264633 0.75936336 0.27311342
0.90400941 0.73209329 0.57707035
0.77069870 0.93174338 0.45420532
0.93071300 0.90463002 0.39189551
0.74264633 0.75936336 0.39189551
0.90236421 0.73084774 0.45485073
0.76404633 0.92603002 0.33250447
0.93794682 0.89645026 0.51532270
0.73577946 0.76547359 0.51487178
0.90931300 0.73796336 0.33250447
0.76404633 0.92603002 0.21372238
0.93294704 0.90432718 0.63918490
0.74125262 0.76417695 0.63758467
0.90931300 0.73796336 0.21372238
0.51577444 0.67818109 0.70624382
0.46658122 0.66981176 0.79978482
0.40248225 0.55499797 0.79153325
0.52345933 0.67661884 0.86077615
0.39680317 0.77761187 0.79232906
0.37289381 0.54934984 0.75422771
0.44568401 0.49181809 0.79613676
0.34857969 0.55183898 0.81903362
0.56845550 0.61670063 0.86386962
0.56145958 0.74393351 0.86599872
0.47595829 0.67397579 0.89069397
0.33764848 0.77559985 0.81741112
0.43619960 0.84394734 0.80187970
0.37241626 0.78056895 0.75294765
0.65114491 0.71478611 0.69515818
0.73940394 0.65031653 0.76698266
position of ions in cartesian coordinates (Angst):
0.05913999 2.27905945 14.63511165
2.35218766 4.59328709 6.76446226
0.07283310 2.25452413 11.40151305
2.35218766 4.59328709 9.70645232
0.04629761 2.28739704 8.23545741
2.38445568 4.58105471 12.57294368
0.04629761 2.28739704 5.29346736
2.38876733 4.58866235 15.43947815
0.11530206 6.82605694 14.56522241
2.35218766 9.20506704 6.76446226
0.05814772 6.89321189 11.38497152
2.35218766 9.20506704 9.70645232
0.04629761 6.89917713 8.23545741
2.39146647 9.16472928 12.57523175
0.04629761 6.89917713 5.29346736
2.35166759 9.19989484 15.44148039
0.03136541 11.49646733 14.63147596
2.35218766 13.81684713 6.76446226
0.06950197 11.46527625 11.40936697
2.35218766 13.81684713 9.70645232
0.04629761 11.51095709 8.23545741
2.36335236 13.79185982 12.56881734
0.04629761 11.51095709 5.29346736
2.35100612 13.80699167 15.44340932
4.65613758 2.28422971 14.61209652
6.96396761 4.59328709 6.76446226
4.66341289 2.28420025 11.38576360
6.96396761 4.59328709 9.70645232
4.65807757 2.28739704 8.23545741
7.00451028 4.55827994 12.57372784
4.65807757 2.28739704 5.29346736
6.97636394 4.59229841 15.43990837
4.71379428 6.94684832 14.63697222
6.96396761 9.20506704 6.76446226
4.71182330 6.87599865 11.41085651
6.96396761 9.20506704 9.70645232
4.65807757 6.89917713 8.23545741
6.97499493 9.15474486 12.67542236
4.65807757 6.89917713 5.29346736
6.99785839 9.23305842 15.68539947
4.60701672 11.54570260 14.54322673
6.96396761 13.81684713 6.76446226
4.69053403 11.47374694 11.38557090
6.96396761 13.81684713 9.70645232
4.65807757 11.51095709 8.23545741
6.95720518 13.82714477 12.57020459
4.65807757 11.51095709 5.29346736
6.94423703 13.82798015 15.44257340
9.27699573 2.28250459 14.61640490
11.57574757 4.59328709 6.76446226
9.31029808 2.24935636 11.40273336
11.57574757 4.59328709 9.70645232
9.26985766 2.28739704 8.23545741
11.61692583 4.55367139 12.56999654
9.26985766 2.28739704 5.29346736
11.58817461 4.58055082 15.44572190
9.33519173 6.86194416 14.55844144
11.57574757 9.20506704 6.76446226
9.30069898 6.88424755 11.39114642
11.57574757 9.20506704 9.70645232
9.26985766 6.89917713 8.23545741
11.59854572 9.18302790 12.62348791
9.26985766 6.89917713 5.29346736
11.64538872 9.13287479 15.55943210
9.15532484 11.55757941 14.51761765
11.57574757 13.81684713 6.76446226
9.28345946 11.44140628 11.38108047
11.57574757 13.81684713 9.70645232
9.26985766 11.51095709 8.23545741
11.60123794 13.76428557 12.57267223
9.26985766 11.51095709 5.29346736
11.57390788 13.80875595 15.43936842
1.44390976 3.65452399 14.23393584
3.65317075 3.29230399 6.76446226
1.05120443 1.28249022 6.76446226
3.28665226 0.90407763 14.22356500
1.45027762 3.67424778 11.25445279
3.65317075 3.29230399 9.70645232
1.05120443 1.28249022 9.70645232
3.26399357 0.89629718 11.24777089
1.34728071 3.58838027 8.23545741
3.76061171 3.19051103 12.75535575
0.96620688 1.36775507 12.75335524
3.35709448 0.98641395 8.23545741
1.34728071 3.58838027 5.29346736
3.68842500 3.25377741 15.83065513
1.03884228 1.30067373 15.84059377
3.35709448 0.98641395 5.29346736
1.45208852 8.25260529 14.21617052
3.65317075 7.90408395 6.76446226
1.05120443 5.89427018 6.76446226
3.29946973 5.51513634 14.22380599
1.44466849 8.28041875 11.24360838
3.65317075 7.90408395 9.70645232
1.05120443 5.89427018 9.70645232
3.27599323 5.50207730 11.24941622
1.34728071 8.20016022 8.23545741
3.76681769 7.80358390 12.75600714
0.96780168 5.98148858 12.74748746
3.35709448 5.59819390 8.23545741
1.34728071 8.20016022 5.29346736
3.66447104 7.89419804 15.84000752
1.06499204 5.87618891 15.83169019
3.35709448 5.59819390 5.29346736
1.42612181 12.88156113 14.21972571
3.65317075 12.51586390 6.76446226
1.05120443 10.50605027 6.76446226
3.23475009 10.13662040 14.19867840
1.43638970 12.89975599 11.24710240
3.65317075 12.51586390 9.70645232
1.05120443 10.50605027 9.70645232
3.27044084 10.11042595 11.24628308
1.34728071 12.81194018 8.23545741
3.74711119 12.41900518 12.71925793
0.95452003 10.57569709 12.74551544
3.35709448 10.20997399 8.23545741
1.34728071 12.81194018 5.29346736
3.64097033 12.52172054 15.83765852
1.03886123 10.51447654 15.82914082
3.35709448 10.20997399 5.29346736
6.04062123 3.65034253 14.23250573
8.26495071 3.29230399 6.76446226
5.66298452 1.28249022 6.76446226
7.88786049 0.91322209 14.22951352
6.05104851 3.67336260 11.24517322
8.26495071 3.29230399 9.70645232
5.66298452 1.28249022 9.70645232
7.88617023 0.88471825 11.24742785
5.95906080 3.58838027 8.23545741
8.36836434 3.17678762 12.74473673
5.57664522 1.37711274 12.73919911
7.96887443 0.98641395 8.23545741
5.95906080 3.58838027 5.29346736
8.28822687 3.25794199 15.82438711
5.64187484 1.30181349 15.83307174
7.96887443 0.98641395 5.29346736
6.03989834 8.26805287 14.31431381
8.26495071 7.90408395 6.76446226
5.66298452 5.89427018 6.76446226
7.91329911 5.46510900 14.19928100
6.06617441 8.29138119 11.28272195
8.26495071 7.90408395 9.70645232
5.66298452 5.89427018 9.70645232
7.88533789 5.49932877 11.24942663
5.95906080 8.20016022 8.23545741
8.37694197 7.79882302 12.75244279
5.59025878 5.97991923 12.75527971
7.96887443 5.59819390 8.23545741
5.95906080 8.20016022 5.29346736
8.31903346 7.79327533 15.65402218
5.65875340 5.88742556 15.83401268
7.96887443 5.59819390 5.29346736
6.02437702 12.92555198 14.20813951
8.26495071 12.51586390 6.76446226
5.66298452 10.50605027 6.76446226
7.89731764 10.14122992 14.31034177
6.05957855 12.89987248 11.25077450
8.26495071 12.51586390 9.70645232
5.66298452 10.50605027 9.70645232
7.87315560 10.10467613 11.29042057
5.95906080 12.81194018 8.23545741
8.36880084 12.40652169 12.77139473
5.57049043 10.59540706 12.74529475
7.96887443 10.20997399 8.23545741
5.95906080 12.81194018 5.29346736
8.27551357 12.52164555 15.80751294
5.55765552 10.55293146 15.64641470
7.96887443 10.20997399 5.29346736
10.65831870 3.64745274 14.22285539
12.87673080 3.29230399 6.76446226
10.27476448 1.28249022 6.76446226
12.51459409 0.90627246 14.23584049
10.67442110 3.66660985 11.24615775
12.87673080 3.29230399 9.70645232
10.27476448 1.28249022 9.70645232
12.49684570 0.88392203 11.25256497
10.57084075 3.58838027 8.23545741
12.98417024 3.18517502 12.74788746
10.18895396 1.36256834 12.75294855
12.58065452 0.98641395 8.23545741
10.57084075 3.58838027 5.29346736
12.91072160 3.25497652 15.83834633
10.25855416 1.29239301 15.82476630
12.58065452 0.98641395 5.29346736
10.69900359 8.26675719 14.27125422
12.87673080 7.90408395 6.76446226
10.27476448 5.89427018 6.76446226
12.52583475 5.48679659 14.21068392
10.67208735 8.29639290 11.26851306
12.87673080 7.90408395 9.70645232
10.27476448 5.89427018 9.70645232
12.50153201 5.49658592 11.24558908
10.57084075 8.20016022 8.23545741
12.98302080 7.80373996 12.73327932
10.20412206 5.97473956 12.72470738
12.58065452 5.59819390 8.23545741
10.57084075 8.20016022 5.29346736
12.97083421 7.82749732 15.73192385
10.30249451 5.86046089 15.83717877
12.58065452 5.59819390 5.29346736
10.65755803 12.89767404 14.21380914
12.87673080 12.51586390 6.76446226
10.27476448 10.50605027 6.76446226
12.50727755 10.12875958 14.29285535
10.66287855 12.89098646 11.24973920
12.87673080 12.51586390 9.70645232
10.27476448 10.50605027 9.70645232
12.48451565 10.11152697 11.26572469
10.57084075 12.81194018 8.23545741
12.97681316 12.40269414 12.76349202
10.17975899 10.59058738 12.75232365
12.58065452 10.20997399 8.23545741
10.57084075 12.81194018 5.29346736
12.90763950 12.51167401 15.83130604
10.25548202 10.57264792 15.79167160
12.58065452 10.20997399 5.29346736
7.13591474 9.38286596 17.49221868
6.45530982 9.26707344 19.80903843
5.56847877 7.67858561 19.60466387
7.24223781 9.36125170 21.31966925
5.48990677 10.75852461 19.62437446
5.15911265 7.60044182 18.68068175
6.16618981 6.80447049 19.71868343
4.82271853 7.63487991 20.28579194
7.86477512 8.53226289 21.39628819
7.76798419 10.29257305 21.44902166
6.58504477 9.32468421 22.06067262
4.67148152 10.73068763 20.24560592
6.03496977 11.67629839 19.86092433
5.15250558 10.79943682 18.64897728
9.00881122 9.88930886 17.21765000
10.22990491 8.99735030 18.99659584
--------------------------------------------------------------------------------------------------------
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 801758. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 35369. 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 1409
Maximum index for augmentation-charges 1766 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.106
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) : 0.2446356E+05 (-0.7790049E+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 = 629468.45204745
-Hartree energ DENC = -790105.38486012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.13788418
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = 0.04809282
eigenvalues EBANDS = -6212.50744583
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24463.55537400 eV
energy without entropy = 24463.50728118 energy(sigma->0) = 24463.53934306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2439
total energy-change (2. order) :-0.2219601E+05 (-0.2118138E+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 = 629468.45204745
-Hartree energ DENC = -790105.38486012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.13788418
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.02960925
eigenvalues EBANDS = -28408.43708899
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2267.54802876 eV
energy without entropy = 2267.57763801 energy(sigma->0) = 2267.55789851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2565
total energy-change (2. order) :-0.4389048E+04 (-0.4342310E+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 = 629468.45204745
-Hartree energ DENC = -790105.38486012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.13788418
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.05658511
eigenvalues EBANDS = -32797.45859739
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2121.50045549 eV
energy without entropy = -2121.44387039 energy(sigma->0) = -2121.48159379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3159
total energy-change (2. order) :-0.4330558E+03 (-0.4323310E+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 = 629468.45204745
-Hartree energ DENC = -790105.38486012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.13788418
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.06036029
eigenvalues EBANDS = -33230.51057843
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2554.55621172 eV
energy without entropy = -2554.49585143 energy(sigma->0) = -2554.53609162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3492
total energy-change (2. order) :-0.5893153E+02 (-0.5891669E+02)
number of electron 1767.0000277 magnetization
augmentation part 360.3519177 magnetization
Broyden mixing:
rms(total) = 0.19055E+02 rms(broyden)= 0.19052E+02
rms(prec ) = 0.19869E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -790105.38486012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.13788418
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.06090643
eigenvalues EBANDS = -33289.44156360
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2613.48774302 eV
energy without entropy = -2613.42683660 energy(sigma->0) = -2613.46744088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.6134958E+03 (-0.4351489E+03)
number of electron 1766.9999935 magnetization
augmentation part 376.2070511 magnetization
Broyden mixing:
rms(total) = 0.87343E+01 rms(broyden)= 0.87244E+01
rms(prec ) = 0.91176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7651
0.7651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -790326.42002573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8604.18458873
PAW double counting = 163953.08439284 -163055.66398664
entropy T*S EENTRO = 0.03950917
eigenvalues EBANDS = -32263.49085049
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1999.99194719 eV
energy without entropy = -2000.03145636 energy(sigma->0) = -2000.00511691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2988
total energy-change (2. order) : 0.1184178E+02 (-0.1191700E+03)
number of electron 1767.0000158 magnetization
augmentation part 343.5021228 magnetization
Broyden mixing:
rms(total) = 0.52423E+01 rms(broyden)= 0.52407E+01
rms(prec ) = 0.54136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1080
1.6090 0.6070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -790999.01036994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8580.63749493
PAW double counting = 174339.88139523 -173405.52101405
entropy T*S EENTRO = 0.04883227
eigenvalues EBANDS = -31592.46093142
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1988.15016804 eV
energy without entropy = -1988.19900031 energy(sigma->0) = -1988.16644546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3249
total energy-change (2. order) : 0.2887250E+02 (-0.1978061E+02)
number of electron 1767.0000075 magnetization
augmentation part 351.7211585 magnetization
Broyden mixing:
rms(total) = 0.22522E+01 rms(broyden)= 0.22512E+01
rms(prec ) = 0.23620E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2004
2.0840 0.9823 0.5350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -790949.84826725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8574.83471618
PAW double counting = 189813.64389202 -188756.19433473
entropy T*S EENTRO = 0.11104824
eigenvalues EBANDS = -31730.09914421
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1959.27766482 eV
energy without entropy = -1959.38871306 energy(sigma->0) = -1959.31468090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3105
total energy-change (2. order) :-0.1799732E+01 (-0.7246494E+01)
number of electron 1767.0000083 magnetization
augmentation part 347.1869207 magnetization
Broyden mixing:
rms(total) = 0.13901E+01 rms(broyden)= 0.13897E+01
rms(prec ) = 0.14834E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0801
2.1067 1.1205 0.5466 0.5466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -791426.87264655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8577.56436340
PAW double counting = 198159.85633368 -196973.46470931
entropy T*S EENTRO = 0.06081307
eigenvalues EBANDS = -31386.49597600
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1961.07739678 eV
energy without entropy = -1961.13820985 energy(sigma->0) = -1961.09766781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3141
total energy-change (2. order) : 0.2212546E+01 (-0.1172538E+01)
number of electron 1767.0000101 magnetization
augmentation part 345.6234820 magnetization
Broyden mixing:
rms(total) = 0.65099E+00 rms(broyden)= 0.65063E+00
rms(prec ) = 0.68763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1158
2.1675 1.4358 0.8136 0.5811 0.5811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -791660.65489854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8580.85645300
PAW double counting = 199372.75970616 -198131.25814405
entropy T*S EENTRO = 0.03403809
eigenvalues EBANDS = -31208.87643069
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.86485109 eV
energy without entropy = -1958.89888919 energy(sigma->0) = -1958.87619713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2862
total energy-change (2. order) : 0.2110154E+00 (-0.4295259E+00)
number of electron 1767.0000108 magnetization
augmentation part 344.9024937 magnetization
Broyden mixing:
rms(total) = 0.34027E+00 rms(broyden)= 0.33999E+00
rms(prec ) = 0.36654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1435
2.3571 1.8437 0.8331 0.6595 0.6595 0.5082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -791821.78377420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8586.23151028
PAW double counting = 200414.51388020 -199112.60592368
entropy T*S EENTRO = 0.03870252
eigenvalues EBANDS = -31113.32265578
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.65383573 eV
energy without entropy = -1958.69253824 energy(sigma->0) = -1958.66673656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3087
total energy-change (2. order) : 0.1210303E+00 (-0.1047072E+00)
number of electron 1767.0000105 magnetization
augmentation part 344.7075417 magnetization
Broyden mixing:
rms(total) = 0.19103E+00 rms(broyden)= 0.19092E+00
rms(prec ) = 0.21117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1247
2.6789 1.5636 1.1657 0.6896 0.6896 0.5801 0.5055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -791976.67265338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8589.99969561
PAW double counting = 201244.02671559 -199896.44179234
entropy T*S EENTRO = 0.06708858
eigenvalues EBANDS = -31007.78628442
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.53280542 eV
energy without entropy = -1958.59989400 energy(sigma->0) = -1958.55516828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3132
total energy-change (2. order) : 0.2611268E-01 (-0.4185569E-01)
number of electron 1767.0000102 magnetization
augmentation part 345.0894222 magnetization
Broyden mixing:
rms(total) = 0.26681E+00 rms(broyden)= 0.26673E+00
rms(prec ) = 0.31631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0576
2.6840 1.7714 1.0541 0.7423 0.7423 0.5306 0.5131 0.4231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -792033.15944857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8590.81226379
PAW double counting = 201740.65678846 -200379.46918951
entropy T*S EENTRO = 0.07327471
eigenvalues EBANDS = -30965.69480656
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.50669275 eV
energy without entropy = -1958.57996746 energy(sigma->0) = -1958.53111765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3159
total energy-change (2. order) :-0.2059621E-02 (-0.7307655E-02)
number of electron 1767.0000105 magnetization
augmentation part 344.7229183 magnetization
Broyden mixing:
rms(total) = 0.99127E-01 rms(broyden)= 0.99050E-01
rms(prec ) = 0.11768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0374
2.6689 1.6861 1.1234 0.8680 0.8680 0.7047 0.5353 0.5065 0.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -792100.40661005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.35700115
PAW double counting = 201723.06267686 -200356.51245210
entropy T*S EENTRO = 0.04410886
eigenvalues EBANDS = -30904.32790202
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.50875237 eV
energy without entropy = -1958.55286123 energy(sigma->0) = -1958.52345532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3006
total energy-change (2. order) : 0.7063524E-02 (-0.9978350E-02)
number of electron 1767.0000105 magnetization
augmentation part 344.6781760 magnetization
Broyden mixing:
rms(total) = 0.73393E-01 rms(broyden)= 0.73361E-01
rms(prec ) = 0.92893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0379
2.6235 1.6247 1.6247 1.1520 0.6788 0.6788 0.6190 0.5135 0.4321 0.4321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -792140.84898860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.36790237
PAW double counting = 201723.26706342 -200354.68168066
entropy T*S EENTRO = 0.04185045
eigenvalues EBANDS = -30865.92226075
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.50168885 eV
energy without entropy = -1958.54353929 energy(sigma->0) = -1958.51563899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2988
total energy-change (2. order) : 0.1193014E-01 (-0.2878916E-02)
number of electron 1767.0000104 magnetization
augmentation part 344.6708271 magnetization
Broyden mixing:
rms(total) = 0.57653E-01 rms(broyden)= 0.57641E-01
rms(prec ) = 0.76886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0606
2.7578 1.8465 1.8465 0.8643 0.7832 0.7832 0.6862 0.6862 0.5047 0.5047
0.4036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -792179.50607100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.43707490
PAW double counting = 201704.87636395 -200334.66064585
entropy T*S EENTRO = 0.04607207
eigenvalues EBANDS = -30828.95697771
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.48975871 eV
energy without entropy = -1958.53583078 energy(sigma->0) = -1958.50511607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3060
total energy-change (2. order) : 0.2327051E-01 (-0.1828276E-02)
number of electron 1767.0000103 magnetization
augmentation part 344.6890852 magnetization
Broyden mixing:
rms(total) = 0.63365E-01 rms(broyden)= 0.63358E-01
rms(prec ) = 0.82653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0716
2.5761 2.4447 1.6923 1.0777 0.9026 0.9026 0.6645 0.6645 0.5649 0.5093
0.4298 0.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -792220.32065814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.61376635
PAW double counting = 201733.89290154 -200361.27540194
entropy T*S EENTRO = 0.06554368
eigenvalues EBANDS = -30790.71706462
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.46648820 eV
energy without entropy = -1958.53203188 energy(sigma->0) = -1958.48833609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3222
total energy-change (2. order) : 0.1969189E-01 (-0.4831173E-02)
number of electron 1767.0000103 magnetization
augmentation part 344.6957195 magnetization
Broyden mixing:
rms(total) = 0.35827E-01 rms(broyden)= 0.35792E-01
rms(prec ) = 0.43677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0560
2.7711 2.4337 1.5883 1.0917 0.9485 0.9485 0.7152 0.7152 0.5851 0.5851
0.5220 0.4120 0.4120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -792247.39457500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.68709997
PAW double counting = 201685.61397103 -200312.18173056
entropy T*S EENTRO = 0.06720332
eigenvalues EBANDS = -30764.51319002
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.44679631 eV
energy without entropy = -1958.51399963 energy(sigma->0) = -1958.46919742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2907
total energy-change (2. order) :-0.6318479E-02 (-0.6424412E-03)
number of electron 1767.0000103 magnetization
augmentation part 344.7312326 magnetization
Broyden mixing:
rms(total) = 0.10050E+00 rms(broyden)= 0.10048E+00
rms(prec ) = 0.12013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0279
2.8906 2.2040 1.3635 1.2820 1.2820 0.7549 0.7549 0.6268 0.6268 0.6036
0.5252 0.5252 0.5241 0.4277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -792273.07044798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.81294702
PAW double counting = 201685.88016513 -200311.49693219
entropy T*S EENTRO = 0.06698586
eigenvalues EBANDS = -30739.92025756
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.45311479 eV
energy without entropy = -1958.52010065 energy(sigma->0) = -1958.47544341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) :-0.5184498E-03 (-0.5886696E-02)
number of electron 1767.0000103 magnetization
augmentation part 344.6508418 magnetization
Broyden mixing:
rms(total) = 0.42891E-01 rms(broyden)= 0.42837E-01
rms(prec ) = 0.56743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0907
3.1281 2.5858 1.6843 1.6843 0.8848 0.8848 0.8928 0.8928 0.6831 0.6831
0.5856 0.5131 0.4399 0.4399 0.3774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -792297.69764927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.91050974
PAW double counting = 201699.03338783 -200324.15468599
entropy T*S EENTRO = 0.07362768
eigenvalues EBANDS = -30715.89324816
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.45363324 eV
energy without entropy = -1958.52726092 energy(sigma->0) = -1958.47817580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2763
total energy-change (2. order) :-0.3326203E-02 (-0.1164169E-02)
number of electron 1767.0000103 magnetization
augmentation part 344.6562749 magnetization
Broyden mixing:
rms(total) = 0.24934E-01 rms(broyden)= 0.24930E-01
rms(prec ) = 0.31876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1711
4.0612 2.8165 2.2655 1.5661 0.9005 0.9005 0.9709 0.9709 0.6891 0.6891
0.4650 0.4650 0.5417 0.5417 0.4889 0.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -792340.71408544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.95481994
PAW double counting = 201671.37677067 -200296.65316914
entropy T*S EENTRO = 0.07326154
eigenvalues EBANDS = -30672.76898195
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.45695944 eV
energy without entropy = -1958.53022098 energy(sigma->0) = -1958.48137996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2862
total energy-change (2. order) :-0.6001537E-02 (-0.4242391E-03)
number of electron 1767.0000103 magnetization
augmentation part 344.6500610 magnetization
Broyden mixing:
rms(total) = 0.44396E-01 rms(broyden)= 0.44395E-01
rms(prec ) = 0.54409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
4.8830 2.8032 2.2921 1.4570 0.8225 0.8225 1.0271 0.9290 0.7813 0.7813
0.6346 0.6346 0.5755 0.5121 0.4509 0.4509 0.3850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -792363.13719392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.93102758
PAW double counting = 201667.51295083 -200293.48562910
entropy T*S EENTRO = 0.07653338
eigenvalues EBANDS = -30649.63507468
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.46296098 eV
energy without entropy = -1958.53949436 energy(sigma->0) = -1958.48847211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3042
total energy-change (2. order) :-0.3673419E-03 (-0.3550792E-03)
number of electron 1767.0000103 magnetization
augmentation part 344.6736227 magnetization
Broyden mixing:
rms(total) = 0.13176E-01 rms(broyden)= 0.13164E-01
rms(prec ) = 0.15542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2011
5.2779 2.8308 2.2048 1.4026 1.1029 1.1029 0.8781 0.8781 0.8635 0.8635
0.6637 0.6637 0.4498 0.4498 0.5525 0.5525 0.4921 0.3912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -792370.18156029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.91752327
PAW double counting = 201667.76990273 -200293.98592133
entropy T*S EENTRO = 0.07320378
eigenvalues EBANDS = -30642.33090141
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.46332832 eV
energy without entropy = -1958.53653210 energy(sigma->0) = -1958.48772958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2637
total energy-change (2. order) :-0.1868938E-02 (-0.9170078E-04)
number of electron 1767.0000103 magnetization
augmentation part 344.6865487 magnetization
Broyden mixing:
rms(total) = 0.11978E-01 rms(broyden)= 0.11965E-01
rms(prec ) = 0.15603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1906
5.3914 2.8488 2.1094 1.4099 1.2091 1.2091 0.9792 0.9792 0.7705 0.7705
0.6680 0.6680 0.7105 0.5565 0.5565 0.4479 0.4479 0.4963 0.3924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -792372.48977599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.90875081
PAW double counting = 201666.84043157 -200293.17799762
entropy T*S EENTRO = 0.07126598
eigenvalues EBANDS = -30639.89229694
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.46519726 eV
energy without entropy = -1958.53646324 energy(sigma->0) = -1958.48895259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2700
total energy-change (2. order) :-0.1156974E-02 (-0.1401305E-04)
number of electron 1767.0000103 magnetization
augmentation part 344.6876823 magnetization
Broyden mixing:
rms(total) = 0.15738E-01 rms(broyden)= 0.15737E-01
rms(prec ) = 0.20022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2318
5.7024 2.8135 2.0615 1.6276 1.4967 1.4967 0.9845 0.9845 0.8503 0.8503
0.9463 0.6654 0.6654 0.4495 0.4495 0.5889 0.5889 0.5345 0.4886 0.3917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -792373.86897152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.90452105
PAW double counting = 201666.14130587 -200292.54269348
entropy T*S EENTRO = 0.07094428
eigenvalues EBANDS = -30638.44588537
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.46635423 eV
energy without entropy = -1958.53729852 energy(sigma->0) = -1958.49000233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2322
total energy-change (2. order) :-0.2908444E-02 (-0.3264169E-04)
number of electron 1767.0000103 magnetization
augmentation part 344.6843823 magnetization
Broyden mixing:
rms(total) = 0.99936E-02 rms(broyden)= 0.99928E-02
rms(prec ) = 0.12125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
6.5084 2.8868 2.3951 2.2596 1.3214 1.3214 0.9436 0.9436 1.0199 0.8577
0.8577 0.8367 0.6578 0.6578 0.4489 0.4489 0.5904 0.5904 0.5305 0.4886
0.3920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -792378.83505290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.90249842
PAW double counting = 201670.31946199 -200296.80249515
entropy T*S EENTRO = 0.07139405
eigenvalues EBANDS = -30633.39949402
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.46926268 eV
energy without entropy = -1958.54065673 energy(sigma->0) = -1958.49306070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2223
total energy-change (2. order) :-0.1709129E-02 (-0.1816696E-04)
number of electron 1767.0000103 magnetization
augmentation part 344.6805648 magnetization
Broyden mixing:
rms(total) = 0.48081E-02 rms(broyden)= 0.48063E-02
rms(prec ) = 0.55208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2816
6.6875 3.0740 2.5633 2.2660 1.4101 1.0541 1.0541 1.1334 0.8389 0.8389
0.9089 0.9089 0.6636 0.6636 0.4492 0.4492 0.6361 0.5907 0.5907 0.5289
0.4920 0.3920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -792382.84457973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.89211084
PAW double counting = 201671.94021674 -200298.54753306
entropy T*S EENTRO = 0.07191083
eigenvalues EBANDS = -30629.25752236
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.47097181 eV
energy without entropy = -1958.54288264 energy(sigma->0) = -1958.49494208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1926
total energy-change (2. order) :-0.5142799E-03 (-0.3573452E-05)
number of electron 1767.0000103 magnetization
augmentation part 344.6762370 magnetization
Broyden mixing:
rms(total) = 0.25447E-02 rms(broyden)= 0.25415E-02
rms(prec ) = 0.32053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2952
6.8810 3.2288 2.6763 2.2020 1.5534 1.2651 1.2651 1.0716 0.8594 0.8594
0.8778 0.8778 0.7776 0.6526 0.6526 0.6613 0.4491 0.4491 0.5736 0.5736
0.3919 0.5133 0.4763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -792383.72674531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.88924061
PAW double counting = 201671.79225327 -200298.39688284
entropy T*S EENTRO = 0.07246028
eigenvalues EBANDS = -30628.37623703
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.47148609 eV
energy without entropy = -1958.54394637 energy(sigma->0) = -1958.49563951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1791
total energy-change (2. order) :-0.4971206E-03 (-0.2747539E-05)
number of electron 1767.0000103 magnetization
augmentation part 344.6773726 magnetization
Broyden mixing:
rms(total) = 0.15213E-02 rms(broyden)= 0.15211E-02
rms(prec ) = 0.18016E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3366
7.2813 3.6568 2.8112 2.1523 1.5625 1.4334 1.4334 1.0420 1.0420 0.9422
0.9422 0.8630 0.8630 0.6607 0.6607 0.6620 0.6620 0.4491 0.4491 0.3919
0.5623 0.5623 0.5093 0.4844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -792384.27421884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.88736229
PAW double counting = 201672.23333941 -200298.80512013
entropy T*S EENTRO = 0.07242855
eigenvalues EBANDS = -30627.86019943
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.47198321 eV
energy without entropy = -1958.54441176 energy(sigma->0) = -1958.49612606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) :-0.5349283E-03 (-0.2924662E-05)
number of electron 1767.0000103 magnetization
augmentation part 344.6766066 magnetization
Broyden mixing:
rms(total) = 0.26296E-02 rms(broyden)= 0.26294E-02
rms(prec ) = 0.30998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3442
7.6152 3.9374 2.8076 2.1758 1.6081 1.1430 1.1430 1.2419 1.2419 1.0684
1.0684 0.8451 0.8451 0.7760 0.7760 0.6583 0.6583 0.4491 0.4491 0.5925
0.5634 0.5634 0.3919 0.5092 0.4778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -792384.93085744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.89056668
PAW double counting = 201672.37213887 -200298.86954819
entropy T*S EENTRO = 0.07257212
eigenvalues EBANDS = -30627.28181511
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.47251814 eV
energy without entropy = -1958.54509025 energy(sigma->0) = -1958.49670884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1701
total energy-change (2. order) :-0.2160506E-03 (-0.1162286E-05)
number of electron 1767.0000103 magnetization
augmentation part 344.6769409 magnetization
Broyden mixing:
rms(total) = 0.18855E-02 rms(broyden)= 0.18854E-02
rms(prec ) = 0.21932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3622
7.8769 4.1459 2.8650 2.1966 1.8238 1.6134 1.2569 1.2569 1.2182 0.8581
0.8581 0.9171 0.9171 0.8450 0.8450 0.6616 0.6616 0.4491 0.4491 0.5980
0.5980 0.3919 0.5802 0.5483 0.5067 0.4797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -792385.09741490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.89231714
PAW double counting = 201671.79435076 -200298.26520829
entropy T*S EENTRO = 0.07246905
eigenvalues EBANDS = -30627.14367288
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.47273419 eV
energy without entropy = -1958.54520323 energy(sigma->0) = -1958.49689054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) :-0.1430815E-03 (-0.1081888E-05)
number of electron 1767.0000103 magnetization
augmentation part 344.6773477 magnetization
Broyden mixing:
rms(total) = 0.88652E-03 rms(broyden)= 0.88627E-03
rms(prec ) = 0.10125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
8.0708 4.5295 2.8483 2.1562 2.1562 1.6683 1.3671 1.3671 1.1427 0.9642
0.9642 0.8567 0.8567 0.8637 0.8637 0.6590 0.6590 0.4491 0.4491 0.3919
0.6443 0.6049 0.6049 0.5938 0.5286 0.4973 0.4822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -792385.15695085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.89375189
PAW double counting = 201671.53787764 -200297.98852554
entropy T*S EENTRO = 0.07233988
eigenvalues EBANDS = -30627.10579522
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.47287727 eV
energy without entropy = -1958.54521715 energy(sigma->0) = -1958.49699056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1611
total energy-change (2. order) :-0.9168065E-04 (-0.5781693E-06)
number of electron 1767.0000103 magnetization
augmentation part 344.6777161 magnetization
Broyden mixing:
rms(total) = 0.42490E-03 rms(broyden)= 0.42458E-03
rms(prec ) = 0.47744E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4032
8.2391 4.9724 2.6734 2.6734 2.2065 1.6180 1.3836 1.3836 1.0836 1.0836
0.8523 0.8523 1.0232 0.9268 0.9268 0.8137 0.6587 0.6587 0.6994 0.4491
0.4491 0.3919 0.5837 0.5837 0.6076 0.5212 0.4966 0.4778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -792385.12376595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.89337705
PAW double counting = 201671.33453382 -200297.78763894
entropy T*S EENTRO = 0.07226037
eigenvalues EBANDS = -30627.13616024
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.47296895 eV
energy without entropy = -1958.54522932 energy(sigma->0) = -1958.49705574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1593
total energy-change (2. order) :-0.6559215E-04 (-0.4370102E-06)
number of electron 1767.0000103 magnetization
augmentation part 344.6782755 magnetization
Broyden mixing:
rms(total) = 0.10639E-02 rms(broyden)= 0.10637E-02
rms(prec ) = 0.12867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4240
8.3240 5.4640 2.7767 2.7767 2.3022 1.5937 1.3658 1.3658 1.3283 1.3283
0.8591 0.8591 0.9078 0.9078 0.9353 0.9353 0.6589 0.6589 0.7078 0.7078
0.4491 0.4491 0.6262 0.5718 0.5718 0.3919 0.5133 0.4790 0.4790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -792385.07287211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.89234509
PAW double counting = 201671.10710079 -200297.57018018
entropy T*S EENTRO = 0.07218367
eigenvalues EBANDS = -30627.17603673
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.47303454 eV
energy without entropy = -1958.54521821 energy(sigma->0) = -1958.49709576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.2721461E-04 (-0.2564557E-06)
number of electron 1767.0000103 magnetization
augmentation part 344.6778270 magnetization
Broyden mixing:
rms(total) = 0.23896E-03 rms(broyden)= 0.23862E-03
rms(prec ) = 0.27094E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4290
8.5132 5.6549 2.8933 2.8933 2.3023 1.4128 1.4128 1.4713 1.3837 1.3837
1.0818 0.8573 0.8573 0.9444 0.9444 0.8793 0.8793 0.6597 0.6597 0.4491
0.4491 0.3919 0.6375 0.6375 0.5911 0.5911 0.5812 0.5101 0.4765 0.4715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 629468.45204745
-Hartree energ DENC = -792385.12213576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.89215935
PAW double counting = 201671.19209270 -200297.65552671
entropy T*S EENTRO = 0.07226963
eigenvalues EBANDS = -30627.12634589
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.47306176 eV
energy without entropy = -1958.54533139 energy(sigma->0) = -1958.49715163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------