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 23:54:42
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.45 0.73 1.11 0.77 0.32 0.99
NPAR = 3
POTCAR: PAW_PBE Ti_sv 26Sep2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE Ti_sv 26Sep2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.239 12.277 0.25E-04 0.71E-04 0.16E-07
0 8 10.239 11.419 0.53E-04 0.11E-03 0.30E-07
1 8 10.239 4.010 0.22E-04 0.72E-04 0.29E-07
1 8 10.239 6.182 0.36E-03 0.20E-04 0.85E-07
2 7 10.239 47.177 0.44E-03 0.46E-03 0.68E-07
2 7 10.239 42.437 0.43E-03 0.44E-03 0.66E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06
PAW_PBE Ti_sv 26Sep2005 :
energy of atom 1 EATOM=-1588.0892
kinetic energy error for atom= 0.0139 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 3 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 6 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.005 0.166 0.590- 182 1.83 87 1.84 172 1.99 73 1.99 178 2.27 83 2.28 3 3.23 24 3.35
56 3.36 72 3.37 8 3.38
2 0.171 0.333 0.272- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.007 0.163 0.459- 83 1.84 178 1.89 176 1.98 77 1.98 79 2.18 174 2.24 5 3.17 1 3.23
22 3.45 54 3.45
4 0.171 0.333 0.391- 78 1.84 95 1.84 77 2.02 96 2.02 100 2.05 81 2.05 6 2.87 2 2.94
5 0.005 0.166 0.331- 180 1.84 81 1.84 79 2.05 174 2.05 75 2.05 170 2.05 7 2.94 3 3.17
6 0.174 0.331 0.506- 96 1.84 77 1.85 82 1.96 99 2.01 92 2.11 73 2.13 4 2.87 8 2.87
27 3.45 35 3.47 11 3.48
7 0.005 0.166 0.212- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.173 0.333 0.622- 92 1.78 73 1.79 103 1.90 86 1.91 6 2.87 9 3.33 25 3.35 1 3.38
33 3.40
9 0.007 0.496 0.588- 198 1.83 103 1.84 89 1.98 188 1.99 99 2.22 194 2.28 11 3.20 8 3.33
56 3.37 16 3.37 64 3.39
10 0.171 0.666 0.272- 90 1.84 107 1.84 101 2.05 120 2.05 116 2.05 97 2.05 12 2.94
11 0.007 0.498 0.459- 99 1.86 194 1.87 93 1.97 192 1.98 95 2.18 190 2.23 13 3.16 9 3.20
14 3.46 62 3.47 54 3.47 6 3.48
12 0.171 0.666 0.391- 94 1.84 111 1.84 112 2.01 93 2.01 97 2.05 116 2.05 14 2.87 10 2.94
13 0.005 0.499 0.331- 97 1.84 196 1.84 190 2.05 95 2.05 186 2.05 91 2.05 15 2.94 11 3.16
14 0.174 0.663 0.506- 112 1.85 93 1.86 98 1.94 115 2.02 108 2.08 89 2.11 12 2.87 16 2.87
35 3.46 11 3.46 43 3.47 19 3.47
15 0.005 0.499 0.212- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.171 0.666 0.622- 108 1.79 89 1.79 102 1.89 119 1.90 14 2.87 33 3.36 17 3.36 9 3.37
41 3.38
17 0.004 0.832 0.589- 214 1.84 119 1.85 204 1.97 105 2.00 210 2.26 115 2.28 19 3.22 72 3.36
16 3.36 24 3.37 64 3.37
18 0.171 0.999 0.272- 75 1.84 106 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.007 0.830 0.459- 115 1.83 210 1.89 208 1.97 109 1.98 111 2.18 206 2.25 21 3.17 17 3.22
70 3.46 62 3.46 22 3.47 14 3.47
20 0.171 0.999 0.391- 79 1.84 110 1.84 80 2.01 109 2.01 84 2.05 113 2.05 22 2.86 18 2.94
21 0.005 0.833 0.331- 113 1.84 212 1.84 206 2.05 111 2.05 107 2.05 202 2.05 23 2.94 19 3.17
22 0.173 0.997 0.506- 109 1.85 80 1.85 114 1.95 83 2.00 105 2.11 76 2.12 20 2.86 24 2.88
3 3.45 19 3.47 27 3.47
23 0.005 0.833 0.212- 117 1.84 216 1.84 202 2.05 107 2.05 21 2.94
24 0.171 0.999 0.622- 105 1.79 76 1.80 118 1.87 87 1.91 22 2.88 41 3.32 1 3.35 25 3.37
17 3.37
25 0.338 0.166 0.589- 86 1.84 135 1.85 121 1.98 76 1.98 82 2.25 131 2.27 27 3.22 8 3.35
48 3.35 24 3.37 32 3.37
26 0.505 0.333 0.272- 122 1.84 139 1.84 133 2.05 152 2.05 148 2.05 129 2.05 28 2.94
27 0.340 0.165 0.459- 131 1.85 82 1.88 125 1.97 80 1.98 127 2.19 78 2.23 29 3.16 25 3.22
6 3.45 46 3.46 30 3.47 22 3.47
28 0.505 0.333 0.391- 126 1.84 143 1.84 125 2.01 144 2.01 129 2.05 148 2.05 30 2.87 26 2.94
29 0.338 0.166 0.331- 84 1.84 129 1.84 127 2.05 78 2.05 74 2.05 123 2.05 31 2.94 27 3.16
30 0.507 0.330 0.506- 144 1.85 125 1.86 130 1.95 147 2.01 140 2.08 121 2.12 28 2.87 32 2.87
35 3.46 51 3.47 27 3.47 59 3.47
31 0.338 0.166 0.212- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.505 0.332 0.622- 140 1.78 121 1.79 151 1.89 134 1.91 30 2.87 33 3.36 49 3.36 25 3.37
57 3.39
33 0.342 0.502 0.590- 102 1.85 151 1.86 137 1.90 92 2.05 98 2.28 147 2.29 35 3.23 32 3.36
16 3.36 40 3.38 8 3.40
34 0.505 0.666 0.272- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.342 0.498 0.459- 147 1.84 98 1.89 141 1.96 96 2.00 143 2.19 94 2.26 37 3.18 33 3.23
14 3.46 30 3.46 38 3.46 6 3.47
36 0.505 0.666 0.391- 142 1.84 159 1.84 141 2.03 160 2.04 145 2.05 164 2.05 34 2.94 38 2.97
37 0.338 0.499 0.331- 100 1.84 145 1.84 94 2.05 143 2.05 90 2.05 139 2.05 39 2.94 35 3.18
38 0.507 0.663 0.510- 141 1.88 160 1.89 146 1.95 163 2.02 137 2.11 156 2.12 36 2.97 40 3.01
35 3.46
39 0.338 0.499 0.212- 104 1.84 149 1.84 90 2.05 139 2.05 37 2.94
40 0.505 0.668 0.632- 217 1.83 156 1.89 137 1.91 167 1.94 150 1.97 38 3.01 65 3.37 33 3.38
41 0.334 0.836 0.586- 167 1.77 118 1.88 108 2.00 153 2.00 114 2.19 163 2.25 43 3.16 24 3.32
16 3.38 48 3.38
42 0.505 0.999 0.272- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.341 0.830 0.458- 163 1.84 114 1.89 112 1.97 157 1.98 159 2.16 110 2.24 45 3.15 41 3.16
14 3.47 46 3.47
44 0.505 0.999 0.391- 127 1.84 158 1.84 128 2.01 157 2.01 132 2.05 161 2.05 46 2.87 42 2.94
45 0.338 0.833 0.331- 116 1.84 161 1.84 110 2.05 159 2.05 106 2.05 155 2.05 47 2.94 43 3.15
46 0.506 0.998 0.506- 157 1.85 128 1.85 162 1.98 131 1.99 153 2.09 124 2.12 44 2.87 48 2.87
51 3.46 27 3.46 43 3.47
47 0.338 0.833 0.212- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.504 0.999 0.622- 153 1.79 124 1.79 135 1.90 166 1.90 46 2.87 65 3.33 25 3.35 49 3.37
41 3.38
49 0.672 0.165 0.589- 134 1.84 183 1.84 169 1.98 124 1.99 130 2.27 179 2.27 51 3.21 72 3.36
56 3.36 32 3.36 48 3.37
50 0.838 0.333 0.272- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.674 0.163 0.459- 179 1.84 130 1.88 173 1.98 128 1.98 175 2.18 126 2.25 53 3.17 49 3.21
46 3.46 70 3.46 54 3.46 30 3.47
52 0.838 0.333 0.391- 191 1.84 174 1.84 173 2.01 192 2.01 177 2.05 196 2.05 54 2.86 50 2.94
53 0.671 0.166 0.331- 132 1.84 177 1.84 175 2.05 126 2.05 171 2.05 122 2.05 55 2.94 51 3.17
54 0.841 0.329 0.506- 192 1.85 173 1.85 178 1.94 195 2.01 188 2.10 169 2.11 52 2.86 56 2.88
3 3.45 51 3.46 11 3.47
55 0.671 0.166 0.212- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94
56 0.838 0.332 0.622- 188 1.80 169 1.80 199 1.85 182 1.92 54 2.88 57 3.33 1 3.36 49 3.36
9 3.37
57 0.675 0.496 0.586- 150 1.76 199 1.90 185 1.99 140 2.01 195 2.22 146 2.24 59 3.17 56 3.33
64 3.38 32 3.39
58 0.838 0.666 0.272- 186 1.84 203 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.674 0.498 0.458- 195 1.85 146 1.89 189 1.97 144 1.98 191 2.18 142 2.23 61 3.15 57 3.17
30 3.47 62 3.48
60 0.838 0.666 0.391- 190 1.84 207 1.84 208 2.02 189 2.02 193 2.05 212 2.05 62 2.89 58 2.94
61 0.671 0.499 0.331- 193 1.84 148 1.84 191 2.05 142 2.05 138 2.05 187 2.05 63 2.94 59 3.15
62 0.840 0.664 0.507- 189 1.86 208 1.86 194 1.95 211 2.01 185 2.08 204 2.12 60 2.89 64 2.90
19 3.46 67 3.46 11 3.47 59 3.48
63 0.671 0.499 0.212- 197 1.84 152 1.84 187 2.05 138 2.05 61 2.94
64 0.841 0.663 0.625- 185 1.80 204 1.81 198 1.89 215 1.95 62 2.90 17 3.37 57 3.38 9 3.39
65 0.666 0.833 0.587- 166 1.84 156 1.90 215 1.90 201 2.04 162 2.18 211 2.27 67 3.18 48 3.33
40 3.37 72 3.42
66 0.838 0.999 0.272- 171 1.84 202 1.84 184 2.05 213 2.05 209 2.05 180 2.05 68 2.94
67 0.673 0.828 0.459- 211 1.84 162 1.91 160 1.95 205 2.00 207 2.17 158 2.25 69 3.16 65 3.18
62 3.46 70 3.48
68 0.838 0.999 0.391- 175 1.84 206 1.84 176 2.02 205 2.02 180 2.05 209 2.05 70 2.87 66 2.94
69 0.671 0.833 0.331- 209 1.84 164 1.84 207 2.05 158 2.05 203 2.05 154 2.05 71 2.94 67 3.16
70 0.840 0.996 0.506- 205 1.84 176 1.86 210 1.95 179 2.02 201 2.09 172 2.13 68 2.87 72 2.87
19 3.46 51 3.46 67 3.48
71 0.671 0.833 0.212- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.838 0.998 0.622- 201 1.78 172 1.79 183 1.90 214 1.90 70 2.87 17 3.36 49 3.36 1 3.37
65 3.42
73 0.105 0.265 0.573- 8 1.79 1 1.99 6 2.13
74 0.265 0.239 0.272- 2 1.84 31 2.05 29 2.05
75 0.077 0.093 0.272- 18 1.84 7 2.05 5 2.05
76 0.239 0.066 0.573- 24 1.80 25 1.98 22 2.12
77 0.106 0.266 0.453- 6 1.85 3 1.98 4 2.02
78 0.265 0.239 0.391- 4 1.84 29 2.05 27 2.23
79 0.077 0.093 0.391- 20 1.84 5 2.05 3 2.18
80 0.237 0.065 0.453- 22 1.85 27 1.98 20 2.01
81 0.099 0.260 0.331- 5 1.84 4 2.05 2 2.05
82 0.273 0.231 0.514- 27 1.88 6 1.96 25 2.25
83 0.071 0.099 0.514- 3 1.84 22 2.00 1 2.28
84 0.244 0.072 0.331- 29 1.84 20 2.05 18 2.05
85 0.099 0.260 0.212- 7 1.84 2 2.05
86 0.267 0.236 0.638- 25 1.84 8 1.91
87 0.076 0.095 0.638- 1 1.84 24 1.91
88 0.244 0.072 0.212- 31 1.84 18 2.05
89 0.105 0.598 0.573- 16 1.79 9 1.98 14 2.11
90 0.265 0.572 0.272- 10 1.84 39 2.05 37 2.05
91 0.077 0.427 0.272- 2 1.84 15 2.05 13 2.05
92 0.240 0.399 0.573- 8 1.78 33 2.05 6 2.11
93 0.106 0.599 0.453- 14 1.86 11 1.97 12 2.01
94 0.265 0.572 0.391- 12 1.84 37 2.05 35 2.26
95 0.077 0.427 0.391- 4 1.84 13 2.05 11 2.18
96 0.238 0.398 0.453- 6 1.84 35 2.00 4 2.02
97 0.099 0.593 0.331- 13 1.84 12 2.05 10 2.05
98 0.273 0.565 0.514- 35 1.89 14 1.94 33 2.28
99 0.071 0.433 0.514- 11 1.86 6 2.01 9 2.22
100 0.244 0.405 0.331- 37 1.84 4 2.05 2 2.05
101 0.099 0.593 0.212- 15 1.84 10 2.05
102 0.266 0.571 0.638- 33 1.85 16 1.89
103 0.077 0.426 0.638- 9 1.84 8 1.90
104 0.244 0.405 0.212- 39 1.84 2 2.05
105 0.104 0.932 0.573- 24 1.79 17 2.00 22 2.11
106 0.265 0.905 0.272- 18 1.84 47 2.05 45 2.05
107 0.077 0.760 0.272- 10 1.84 23 2.05 21 2.05
108 0.236 0.733 0.572- 16 1.79 41 2.00 14 2.08
109 0.105 0.933 0.453- 22 1.85 19 1.98 20 2.01
110 0.265 0.905 0.391- 20 1.84 45 2.05 43 2.24
111 0.077 0.760 0.391- 12 1.84 21 2.05 19 2.18
112 0.238 0.731 0.453- 14 1.85 43 1.97 12 2.01
113 0.099 0.927 0.331- 21 1.84 20 2.05 18 2.05
114 0.272 0.898 0.512- 43 1.89 22 1.95 41 2.19
115 0.071 0.765 0.513- 19 1.83 14 2.02 17 2.28
116 0.244 0.739 0.331- 45 1.84 12 2.05 10 2.05
117 0.099 0.927 0.212- 23 1.84 18 2.05
118 0.264 0.906 0.638- 24 1.87 41 1.88
119 0.076 0.761 0.638- 17 1.85 16 1.90
120 0.244 0.739 0.212- 47 1.84 10 2.05
121 0.438 0.264 0.573- 32 1.79 25 1.98 30 2.12
122 0.599 0.239 0.272- 26 1.84 55 2.05 53 2.05
123 0.411 0.093 0.272- 42 1.84 31 2.05 29 2.05
124 0.572 0.066 0.573- 48 1.79 49 1.99 46 2.12
125 0.439 0.266 0.453- 30 1.86 27 1.97 28 2.01
126 0.599 0.239 0.391- 28 1.84 53 2.05 51 2.25
127 0.411 0.093 0.391- 44 1.84 29 2.05 27 2.19
128 0.571 0.065 0.453- 46 1.85 51 1.98 44 2.01
129 0.432 0.260 0.331- 29 1.84 28 2.05 26 2.05
130 0.606 0.230 0.513- 51 1.88 30 1.95 49 2.27
131 0.405 0.100 0.513- 27 1.85 46 1.99 25 2.27
132 0.577 0.072 0.331- 53 1.84 44 2.05 42 2.05
133 0.432 0.260 0.212- 31 1.84 26 2.05
134 0.600 0.236 0.638- 49 1.84 32 1.91
135 0.409 0.094 0.638- 25 1.85 48 1.90
136 0.577 0.072 0.212- 55 1.84 42 2.05
137 0.438 0.598 0.577- 33 1.90 40 1.91 38 2.11
138 0.599 0.572 0.272- 34 1.84 63 2.05 61 2.05
139 0.411 0.427 0.272- 26 1.84 39 2.05 37 2.05
140 0.573 0.396 0.572- 32 1.78 57 2.01 30 2.08
141 0.440 0.600 0.454- 38 1.88 35 1.96 36 2.03
142 0.599 0.572 0.391- 36 1.84 61 2.05 59 2.23
143 0.411 0.427 0.391- 28 1.84 37 2.05 35 2.19
144 0.571 0.398 0.453- 30 1.85 59 1.98 28 2.01
145 0.432 0.593 0.331- 37 1.84 36 2.05 34 2.05
146 0.607 0.564 0.514- 59 1.89 38 1.95 57 2.24
147 0.405 0.433 0.514- 35 1.84 30 2.01 33 2.29
148 0.577 0.405 0.331- 61 1.84 28 2.05 26 2.05
149 0.432 0.593 0.212- 39 1.84 34 2.05
150 0.604 0.565 0.631- 57 1.76 40 1.97
151 0.410 0.426 0.638- 33 1.86 32 1.89
152 0.577 0.405 0.212- 63 1.84 26 2.05
153 0.437 0.935 0.572- 48 1.79 41 2.00 46 2.09
154 0.599 0.905 0.272- 42 1.84 71 2.05 69 2.05
155 0.411 0.760 0.272- 34 1.84 47 2.05 45 2.05
156 0.573 0.733 0.577- 40 1.89 65 1.90 38 2.12
157 0.439 0.933 0.453- 46 1.85 43 1.98 44 2.01
158 0.599 0.905 0.391- 44 1.84 69 2.05 67 2.25
159 0.411 0.760 0.391- 36 1.84 45 2.05 43 2.16
160 0.570 0.731 0.455- 38 1.89 67 1.95 36 2.04
161 0.432 0.927 0.331- 45 1.84 44 2.05 42 2.05
162 0.606 0.897 0.514- 67 1.91 46 1.98 65 2.18
163 0.404 0.766 0.513- 43 1.84 38 2.02 41 2.25
164 0.577 0.739 0.331- 69 1.84 36 2.05 34 2.05
165 0.432 0.927 0.212- 47 1.84 42 2.05
166 0.600 0.905 0.637- 65 1.84 48 1.90
167 0.404 0.765 0.631- 41 1.77 40 1.94
168 0.577 0.739 0.212- 71 1.84 34 2.05
169 0.772 0.264 0.573- 56 1.80 49 1.98 54 2.11
170 0.932 0.239 0.272- 50 1.84 7 2.05 5 2.05
171 0.744 0.093 0.272- 66 1.84 55 2.05 53 2.05
172 0.906 0.066 0.574- 72 1.79 1 1.99 70 2.13
173 0.773 0.266 0.453- 54 1.85 51 1.98 52 2.01
174 0.932 0.239 0.391- 52 1.84 5 2.05 3 2.24
175 0.744 0.093 0.391- 68 1.84 53 2.05 51 2.18
176 0.904 0.065 0.453- 70 1.86 3 1.98 68 2.02
177 0.765 0.260 0.331- 53 1.84 52 2.05 50 2.05
178 0.940 0.231 0.514- 3 1.89 54 1.94 1 2.27
179 0.738 0.099 0.514- 51 1.84 70 2.02 49 2.27
180 0.911 0.072 0.331- 5 1.84 68 2.05 66 2.05
181 0.765 0.260 0.212- 55 1.84 50 2.05
182 0.934 0.236 0.638- 1 1.83 56 1.92
183 0.743 0.094 0.638- 49 1.84 72 1.90
184 0.911 0.072 0.212- 7 1.84 66 2.05
185 0.775 0.598 0.574- 64 1.80 57 1.99 62 2.08
186 0.932 0.572 0.272- 58 1.84 15 2.05 13 2.05
187 0.744 0.427 0.272- 50 1.84 63 2.05 61 2.05
188 0.906 0.398 0.573- 56 1.80 9 1.99 54 2.10
189 0.773 0.600 0.453- 62 1.86 59 1.97 60 2.02
190 0.932 0.572 0.391- 60 1.84 13 2.05 11 2.23
191 0.744 0.427 0.391- 52 1.84 61 2.05 59 2.18
192 0.905 0.398 0.453- 54 1.85 11 1.98 52 2.01
193 0.765 0.593 0.331- 61 1.84 60 2.05 58 2.05
194 0.940 0.565 0.513- 11 1.87 62 1.95 9 2.28
195 0.739 0.432 0.512- 59 1.85 54 2.01 57 2.22
196 0.911 0.405 0.331- 13 1.84 52 2.05 50 2.05
197 0.765 0.593 0.212- 63 1.84 58 2.05
198 0.937 0.568 0.636- 9 1.83 64 1.89
199 0.746 0.425 0.638- 56 1.85 57 1.90
200 0.911 0.405 0.212- 15 1.84 50 2.05
201 0.771 0.932 0.573- 72 1.78 65 2.04 70 2.09
202 0.932 0.905 0.272- 66 1.84 23 2.05 21 2.05
203 0.744 0.760 0.272- 58 1.84 71 2.05 69 2.05
204 0.906 0.733 0.575- 64 1.81 17 1.97 62 2.12
205 0.772 0.932 0.453- 70 1.84 67 2.00 68 2.02
206 0.932 0.905 0.391- 68 1.84 21 2.05 19 2.25
207 0.744 0.760 0.391- 60 1.84 69 2.05 67 2.17
208 0.904 0.732 0.453- 62 1.86 19 1.97 60 2.02
209 0.765 0.927 0.331- 69 1.84 68 2.05 66 2.05
210 0.939 0.897 0.514- 19 1.89 70 1.95 17 2.26
211 0.738 0.766 0.514- 67 1.84 62 2.01 65 2.27
212 0.911 0.739 0.331- 21 1.84 60 2.05 58 2.05
213 0.765 0.927 0.212- 71 1.84 66 2.05
214 0.934 0.904 0.638- 17 1.84 72 1.90
215 0.744 0.763 0.637- 65 1.90 64 1.95
216 0.911 0.739 0.212- 23 1.84 58 2.05
217 0.510 0.670 0.706- 40 1.83
218 0.461 0.662 0.823- 220 1.73 221 1.79 219 1.83
219 0.397 0.550 0.805- 224 1.02 222 1.02 223 1.07 218 1.83
220 0.486 0.667 0.891- 227 1.01 225 1.05 226 1.08 218 1.73
221 0.405 0.773 0.804- 228 1.04 230 1.04 229 1.09 218 1.79
222 0.385 0.547 0.764- 219 1.02
223 0.434 0.485 0.815- 219 1.07
224 0.331 0.550 0.824- 219 1.02
225 0.523 0.604 0.902- 220 1.05
226 0.525 0.732 0.902- 220 1.08
227 0.424 0.670 0.913- 220 1.01
228 0.337 0.778 0.822- 221 1.04
229 0.446 0.837 0.816- 221 1.09
230 0.397 0.773 0.762- 221 1.04
231 0.604 0.673 0.710-
232 0.671 0.643 0.798-
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)
0.005119860 0.165616820 0.589542300
0.171243450 0.332665010 0.271769120
0.006924550 0.163455490 0.459008720
0.171243450 0.332665010 0.390551210
0.004576780 0.165998340 0.331160170
0.174340350 0.331312870 0.506316530
0.004576780 0.165998340 0.212378080
0.173183890 0.332525740 0.622128560
0.007434800 0.496239050 0.587796480
0.171243450 0.665998340 0.271769120
0.006596300 0.497685230 0.458685590
0.171243450 0.665998340 0.390551210
0.004576780 0.499331680 0.331160170
0.174164820 0.662978410 0.506390190
0.004576780 0.499331680 0.212378080
0.171365630 0.665793860 0.622235910
0.004265900 0.832045520 0.589100070
0.171243450 0.999331680 0.271769120
0.006629550 0.829668350 0.459216760
0.171243450 0.999331680 0.390551210
0.004576780 0.832665010 0.331160170
0.172637990 0.997478850 0.506101670
0.004576780 0.832665010 0.212378080
0.171102790 0.999052560 0.622234820
0.338032410 0.165576550 0.588705720
0.504576780 0.332665010 0.271769120
0.339538480 0.164644360 0.458722290
0.504576780 0.332665010 0.390551210
0.337910110 0.165998340 0.331160170
0.507346290 0.330031970 0.506358030
0.337910110 0.165998340 0.212378080
0.505414960 0.332281590 0.622216780
0.341595170 0.502221020 0.589942330
0.504576780 0.665998340 0.271769120
0.341970810 0.497832360 0.459485570
0.504576780 0.665998340 0.390551210
0.337910110 0.499331680 0.331160170
0.506592070 0.662789630 0.510291450
0.337910110 0.499331680 0.212378080
0.505183010 0.667514780 0.631851690
0.334355600 0.835596400 0.585883480
0.504576780 0.999331680 0.271769120
0.340750730 0.829647320 0.458419960
0.504576780 0.999331680 0.390551210
0.337910110 0.832665010 0.331160170
0.505930730 0.998155280 0.506279060
0.337910110 0.832665010 0.212378080
0.503909160 0.999418590 0.622250940
0.671909630 0.165398920 0.588849920
0.837910110 0.332665010 0.271769120
0.674026840 0.163186730 0.459077130
0.837910110 0.332665010 0.390551210
0.671243450 0.165998340 0.331160170
0.841163830 0.329487890 0.506162140
0.671243450 0.165998340 0.212378080
0.838489920 0.332004040 0.622306830
0.675287480 0.496455140 0.586324890
0.837910110 0.665998340 0.271769120
0.673601380 0.497581090 0.458449270
0.837910110 0.665998340 0.390551210
0.671243450 0.499331680 0.331160170
0.840347670 0.663784040 0.507348790
0.671243450 0.499331680 0.212378080
0.840745890 0.662964410 0.624574190
0.665901770 0.832551460 0.587317290
0.837910110 0.999331680 0.271769120
0.672627650 0.828067990 0.458846510
0.837910110 0.999331680 0.390551210
0.671243450 0.832665010 0.331160170
0.839761980 0.995668450 0.506339140
0.671243450 0.832665010 0.212378080
0.837754130 0.998426330 0.622135210
0.105325520 0.264851020 0.573465510
0.265276780 0.238631680 0.271769120
0.077210110 0.093365010 0.271769120
0.238682800 0.066094030 0.572919880
0.106063440 0.266219050 0.453129160
0.265276780 0.238631680 0.390551210
0.077210110 0.093365010 0.390551210
0.237349410 0.065295760 0.452789840
0.098610110 0.260031680 0.331160170
0.273222010 0.231188290 0.513710310
0.071211520 0.099399260 0.513526870
0.243876780 0.071965010 0.331160170
0.098610110 0.260031680 0.212378080
0.267393960 0.236000930 0.637680240
0.076092190 0.094659440 0.638257250
0.243876780 0.071965010 0.212378080
0.105416980 0.597629610 0.573015840
0.265276780 0.571965010 0.271769120
0.077210110 0.426698340 0.271769120
0.239517520 0.399230060 0.573137420
0.105800160 0.599156570 0.452706310
0.265276780 0.571965010 0.390551210
0.077210110 0.426698340 0.390551210
0.238105460 0.398419550 0.452895110
0.098610110 0.593365010 0.331160170
0.273372710 0.564618340 0.513861530
0.071422750 0.432886750 0.513544750
0.243876780 0.405298340 0.331160170
0.098610110 0.593365010 0.212378080
0.265702090 0.570859840 0.638306720
0.077297990 0.426277470 0.637766310
0.243876780 0.405298340 0.212378080
0.104323990 0.931887350 0.572845210
0.265276780 0.905298340 0.271769120
0.077210110 0.760031680 0.271769120
0.235530140 0.733212510 0.572155040
0.105249960 0.933087300 0.452789230
0.265276780 0.905298340 0.390551210
0.077210110 0.760031680 0.390551210
0.237702870 0.731370960 0.452819920
0.098610110 0.926698340 0.331160170
0.272281280 0.898180010 0.512387940
0.070557430 0.765379910 0.513275710
0.243876780 0.738631680 0.331160170
0.098610110 0.926698340 0.212378080
0.264371000 0.905864650 0.638008680
0.076241140 0.760833700 0.637748800
0.243876780 0.738631680 0.212378080
0.437954440 0.264471860 0.573338020
0.598610110 0.238631680 0.271769120
0.410543450 0.093365010 0.271769120
0.571920450 0.066236180 0.573297440
0.438789640 0.266115210 0.452739810
0.598610110 0.238631680 0.390551210
0.410543450 0.093365010 0.390551210
0.571320130 0.064628540 0.452783900
0.431943450 0.260031680 0.331160170
0.606132140 0.230328170 0.513286910
0.404594410 0.099938080 0.513171000
0.577210110 0.071965010 0.331160170
0.431943450 0.260031680 0.212378080
0.600389470 0.236038260 0.637615970
0.409270590 0.094478910 0.637819170
0.577210110 0.071965010 0.212378080
0.437612590 0.597754730 0.576926150
0.598610110 0.571965010 0.271769120
0.410543450 0.426698340 0.271769120
0.573064600 0.395892400 0.572226640
0.439822690 0.600019740 0.454380060
0.598610110 0.571965010 0.390551210
0.410543450 0.426698340 0.390551210
0.571106300 0.398089610 0.452882640
0.431943450 0.593365010 0.331160170
0.606770970 0.564003220 0.513608530
0.405259060 0.432776480 0.513761140
0.577210110 0.405298340 0.331160170
0.431943450 0.593365010 0.212378080
0.604309410 0.565277920 0.630771770
0.410107170 0.425736780 0.638240010
0.577210110 0.405298340 0.212378080
0.437039010 0.934673210 0.572314400
0.598610110 0.905298340 0.271769120
0.410543450 0.760031680 0.271769120
0.572580420 0.733240670 0.576660380
0.439251640 0.932903810 0.452916130
0.598610110 0.905298340 0.390551210
0.410543450 0.760031680 0.390551210
0.570438390 0.730843060 0.454526500
0.431943450 0.926698340 0.331160170
0.606117120 0.897342640 0.514135680
0.404026760 0.766379110 0.513364800
0.577210110 0.738631680 0.331160170
0.431943450 0.926698340 0.212378080
0.599699980 0.905279090 0.637484340
0.403941360 0.764558130 0.630726600
0.577210110 0.738631680 0.212378080
0.771600880 0.264394740 0.572924130
0.931943450 0.238631680 0.271769120
0.743876780 0.093365010 0.271769120
0.905689590 0.065882490 0.573509060
0.772901800 0.265551170 0.452765980
0.931943450 0.238631680 0.390551210
0.743876780 0.093365010 0.390551210
0.904461130 0.064554140 0.453086550
0.765276780 0.260031680 0.331160170
0.939858850 0.230742170 0.513589730
0.737702930 0.099068850 0.513659230
0.910543450 0.071965010 0.331160170
0.765276780 0.260031680 0.212378080
0.934319670 0.236117750 0.638151960
0.743023330 0.094122640 0.637662550
0.910543450 0.071965010 0.212378080
0.774807050 0.597804620 0.573526580
0.931943450 0.571965010 0.271769120
0.743876780 0.426698340 0.271769120
0.906272750 0.398078790 0.572671290
0.772625110 0.599926920 0.453274220
0.931943450 0.571965010 0.390551210
0.743876780 0.426698340 0.390551210
0.904993820 0.397760960 0.452752270
0.765276780 0.593365010 0.331160170
0.940036690 0.564511640 0.513040470
0.738771580 0.432146430 0.512214310
0.910543450 0.405298340 0.331160170
0.765276780 0.593365010 0.212378080
0.936665950 0.568210570 0.635734140
0.745823030 0.424564970 0.638181120
0.910543450 0.405298340 0.212378080
0.771497770 0.932120500 0.572931180
0.931943450 0.905298340 0.271769120
0.743876780 0.760031680 0.271769120
0.905678580 0.732677890 0.574542940
0.772064140 0.932444330 0.452915760
0.931943450 0.905298340 0.390551210
0.743876780 0.760031680 0.390551210
0.904091090 0.731600030 0.453117750
0.765276780 0.926698340 0.331160170
0.939350340 0.897216210 0.513900140
0.737522800 0.765758060 0.513663750
0.910543450 0.738631680 0.331160170
0.765276780 0.926698340 0.212378080
0.934238700 0.904333190 0.637715630
0.743688510 0.762505490 0.637223910
0.910543450 0.738631680 0.212378080
0.509988730 0.670235330 0.705501790
0.461050020 0.661528900 0.823125760
0.396935730 0.550228980 0.804835850
0.485913870 0.667107130 0.891438510
0.405053790 0.773308050 0.803948320
0.385171260 0.546971340 0.764036510
0.433734450 0.484828780 0.815142780
0.331332610 0.549836510 0.823866650
0.523238860 0.604103850 0.902114920
0.525270770 0.731818400 0.901968110
0.424278660 0.669520350 0.912918250
0.337156010 0.778406490 0.821506810
0.445671780 0.837467880 0.816274880
0.396602160 0.773105440 0.762166590
0.603758710 0.673291130 0.710138320
0.671432690 0.642927890 0.797618060
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)
0.00511986 0.16561682 0.58954230
0.17124345 0.33266501 0.27176912
0.00692455 0.16345549 0.45900872
0.17124345 0.33266501 0.39055121
0.00457678 0.16599834 0.33116017
0.17434035 0.33131287 0.50631653
0.00457678 0.16599834 0.21237808
0.17318389 0.33252574 0.62212856
0.00743480 0.49623905 0.58779648
0.17124345 0.66599834 0.27176912
0.00659630 0.49768523 0.45868559
0.17124345 0.66599834 0.39055121
0.00457678 0.49933168 0.33116017
0.17416482 0.66297841 0.50639019
0.00457678 0.49933168 0.21237808
0.17136563 0.66579386 0.62223591
0.00426590 0.83204552 0.58910007
0.17124345 0.99933168 0.27176912
0.00662955 0.82966835 0.45921676
0.17124345 0.99933168 0.39055121
0.00457678 0.83266501 0.33116017
0.17263799 0.99747885 0.50610167
0.00457678 0.83266501 0.21237808
0.17110279 0.99905256 0.62223482
0.33803241 0.16557655 0.58870572
0.50457678 0.33266501 0.27176912
0.33953848 0.16464436 0.45872229
0.50457678 0.33266501 0.39055121
0.33791011 0.16599834 0.33116017
0.50734629 0.33003197 0.50635803
0.33791011 0.16599834 0.21237808
0.50541496 0.33228159 0.62221678
0.34159517 0.50222102 0.58994233
0.50457678 0.66599834 0.27176912
0.34197081 0.49783236 0.45948557
0.50457678 0.66599834 0.39055121
0.33791011 0.49933168 0.33116017
0.50659207 0.66278963 0.51029145
0.33791011 0.49933168 0.21237808
0.50518301 0.66751478 0.63185169
0.33435560 0.83559640 0.58588348
0.50457678 0.99933168 0.27176912
0.34075073 0.82964732 0.45841996
0.50457678 0.99933168 0.39055121
0.33791011 0.83266501 0.33116017
0.50593073 0.99815528 0.50627906
0.33791011 0.83266501 0.21237808
0.50390916 0.99941859 0.62225094
0.67190963 0.16539892 0.58884992
0.83791011 0.33266501 0.27176912
0.67402684 0.16318673 0.45907713
0.83791011 0.33266501 0.39055121
0.67124345 0.16599834 0.33116017
0.84116383 0.32948789 0.50616214
0.67124345 0.16599834 0.21237808
0.83848992 0.33200404 0.62230683
0.67528748 0.49645514 0.58632489
0.83791011 0.66599834 0.27176912
0.67360138 0.49758109 0.45844927
0.83791011 0.66599834 0.39055121
0.67124345 0.49933168 0.33116017
0.84034767 0.66378404 0.50734879
0.67124345 0.49933168 0.21237808
0.84074589 0.66296441 0.62457419
0.66590177 0.83255146 0.58731729
0.83791011 0.99933168 0.27176912
0.67262765 0.82806799 0.45884651
0.83791011 0.99933168 0.39055121
0.67124345 0.83266501 0.33116017
0.83976198 0.99566845 0.50633914
0.67124345 0.83266501 0.21237808
0.83775413 0.99842633 0.62213521
0.10532552 0.26485102 0.57346551
0.26527678 0.23863168 0.27176912
0.07721011 0.09336501 0.27176912
0.23868280 0.06609403 0.57291988
0.10606344 0.26621905 0.45312916
0.26527678 0.23863168 0.39055121
0.07721011 0.09336501 0.39055121
0.23734941 0.06529576 0.45278984
0.09861011 0.26003168 0.33116017
0.27322201 0.23118829 0.51371031
0.07121152 0.09939926 0.51352687
0.24387678 0.07196501 0.33116017
0.09861011 0.26003168 0.21237808
0.26739396 0.23600093 0.63768024
0.07609219 0.09465944 0.63825725
0.24387678 0.07196501 0.21237808
0.10541698 0.59762961 0.57301584
0.26527678 0.57196501 0.27176912
0.07721011 0.42669834 0.27176912
0.23951752 0.39923006 0.57313742
0.10580016 0.59915657 0.45270631
0.26527678 0.57196501 0.39055121
0.07721011 0.42669834 0.39055121
0.23810546 0.39841955 0.45289511
0.09861011 0.59336501 0.33116017
0.27337271 0.56461834 0.51386153
0.07142275 0.43288675 0.51354475
0.24387678 0.40529834 0.33116017
0.09861011 0.59336501 0.21237808
0.26570209 0.57085984 0.63830672
0.07729799 0.42627747 0.63776631
0.24387678 0.40529834 0.21237808
0.10432399 0.93188735 0.57284521
0.26527678 0.90529834 0.27176912
0.07721011 0.76003168 0.27176912
0.23553014 0.73321251 0.57215504
0.10524996 0.93308730 0.45278923
0.26527678 0.90529834 0.39055121
0.07721011 0.76003168 0.39055121
0.23770287 0.73137096 0.45281992
0.09861011 0.92669834 0.33116017
0.27228128 0.89818001 0.51238794
0.07055743 0.76537991 0.51327571
0.24387678 0.73863168 0.33116017
0.09861011 0.92669834 0.21237808
0.26437100 0.90586465 0.63800868
0.07624114 0.76083370 0.63774880
0.24387678 0.73863168 0.21237808
0.43795444 0.26447186 0.57333802
0.59861011 0.23863168 0.27176912
0.41054345 0.09336501 0.27176912
0.57192045 0.06623618 0.57329744
0.43878964 0.26611521 0.45273981
0.59861011 0.23863168 0.39055121
0.41054345 0.09336501 0.39055121
0.57132013 0.06462854 0.45278390
0.43194345 0.26003168 0.33116017
0.60613214 0.23032817 0.51328691
0.40459441 0.09993808 0.51317100
0.57721011 0.07196501 0.33116017
0.43194345 0.26003168 0.21237808
0.60038947 0.23603826 0.63761597
0.40927059 0.09447891 0.63781917
0.57721011 0.07196501 0.21237808
0.43761259 0.59775473 0.57692615
0.59861011 0.57196501 0.27176912
0.41054345 0.42669834 0.27176912
0.57306460 0.39589240 0.57222664
0.43982269 0.60001974 0.45438006
0.59861011 0.57196501 0.39055121
0.41054345 0.42669834 0.39055121
0.57110630 0.39808961 0.45288264
0.43194345 0.59336501 0.33116017
0.60677097 0.56400322 0.51360853
0.40525906 0.43277648 0.51376114
0.57721011 0.40529834 0.33116017
0.43194345 0.59336501 0.21237808
0.60430941 0.56527792 0.63077177
0.41010717 0.42573678 0.63824001
0.57721011 0.40529834 0.21237808
0.43703901 0.93467321 0.57231440
0.59861011 0.90529834 0.27176912
0.41054345 0.76003168 0.27176912
0.57258042 0.73324067 0.57666038
0.43925164 0.93290381 0.45291613
0.59861011 0.90529834 0.39055121
0.41054345 0.76003168 0.39055121
0.57043839 0.73084306 0.45452650
0.43194345 0.92669834 0.33116017
0.60611712 0.89734264 0.51413568
0.40402676 0.76637911 0.51336480
0.57721011 0.73863168 0.33116017
0.43194345 0.92669834 0.21237808
0.59969998 0.90527909 0.63748434
0.40394136 0.76455813 0.63072660
0.57721011 0.73863168 0.21237808
0.77160088 0.26439474 0.57292413
0.93194345 0.23863168 0.27176912
0.74387678 0.09336501 0.27176912
0.90568959 0.06588249 0.57350906
0.77290180 0.26555117 0.45276598
0.93194345 0.23863168 0.39055121
0.74387678 0.09336501 0.39055121
0.90446113 0.06455414 0.45308655
0.76527678 0.26003168 0.33116017
0.93985885 0.23074217 0.51358973
0.73770293 0.09906885 0.51365923
0.91054345 0.07196501 0.33116017
0.76527678 0.26003168 0.21237808
0.93431967 0.23611775 0.63815196
0.74302333 0.09412264 0.63766255
0.91054345 0.07196501 0.21237808
0.77480705 0.59780462 0.57352658
0.93194345 0.57196501 0.27176912
0.74387678 0.42669834 0.27176912
0.90627275 0.39807879 0.57267129
0.77262511 0.59992692 0.45327422
0.93194345 0.57196501 0.39055121
0.74387678 0.42669834 0.39055121
0.90499382 0.39776096 0.45275227
0.76527678 0.59336501 0.33116017
0.94003669 0.56451164 0.51304047
0.73877158 0.43214643 0.51221431
0.91054345 0.40529834 0.33116017
0.76527678 0.59336501 0.21237808
0.93666595 0.56821057 0.63573414
0.74582303 0.42456497 0.63818112
0.91054345 0.40529834 0.21237808
0.77149777 0.93212050 0.57293118
0.93194345 0.90529834 0.27176912
0.74387678 0.76003168 0.27176912
0.90567858 0.73267789 0.57454294
0.77206414 0.93244433 0.45291576
0.93194345 0.90529834 0.39055121
0.74387678 0.76003168 0.39055121
0.90409109 0.73160003 0.45311775
0.76527678 0.92669834 0.33116017
0.93935034 0.89721621 0.51390014
0.73752280 0.76575806 0.51366375
0.91054345 0.73863168 0.33116017
0.76527678 0.92669834 0.21237808
0.93423870 0.90433319 0.63771563
0.74368851 0.76250549 0.63722391
0.91054345 0.73863168 0.21237808
0.50998873 0.67023533 0.70550179
0.46105002 0.66152890 0.82312576
0.39693573 0.55022898 0.80483585
0.48591387 0.66710713 0.89143851
0.40505379 0.77330805 0.80394832
0.38517126 0.54697134 0.76403651
0.43373445 0.48482878 0.81514278
0.33133261 0.54983651 0.82386665
0.52323886 0.60410385 0.90211492
0.52527077 0.73181840 0.90196811
0.42427866 0.66952035 0.91291825
0.33715601 0.77840649 0.82150681
0.44567178 0.83746788 0.81627488
0.39660216 0.77310544 0.76216659
0.60375871 0.67329113 0.71013832
0.67143269 0.64292789 0.79761806
position of ions in cartesian coordinates (Angst):
0.07083500 2.29136501 14.60176010
2.36921135 4.60253352 6.73116669
0.09580350 2.26146228 11.36870962
2.36921135 4.60253352 9.67315675
0.06332131 2.29664347 8.20216184
2.41205802 4.58382620 12.54042756
0.06332131 2.29664347 5.26017179
2.39605800 4.60060667 15.40885529
0.10286299 6.86563598 14.55851970
2.36921135 9.21431347 6.73116669
0.09126205 6.88564437 11.36070635
2.36921135 9.21431347 9.67315675
0.06332131 6.90842357 8.20216184
2.40962950 9.17253172 12.54225197
0.06332131 6.90842357 5.26017179
2.37090176 9.21148442 15.41151413
0.05902018 11.51163266 14.59080697
2.36921135 13.82609357 6.73116669
0.09172208 11.47874371 11.37386234
2.36921135 13.82609357 9.67315675
0.06332131 11.52020352 8.20216184
2.38850529 13.80045903 12.53510592
0.06332131 11.52020352 5.26017179
2.36726527 13.82223185 15.41148713
4.67679332 2.29080787 14.58103972
6.98099131 4.60253352 6.73116669
4.69763031 2.27791070 11.36161533
6.98099131 4.60253352 9.67315675
4.67510126 2.29664347 8.20216184
7.01930842 4.56610452 12.54145543
4.67510126 2.29664347 5.26017179
6.99258781 4.59722877 15.41104032
4.72608532 6.94839857 14.61166803
6.98099131 9.21431347 6.73116669
4.73128243 6.88767996 11.38052022
6.98099131 9.21431347 9.67315675
4.67510126 6.90842357 8.20216184
7.00887353 9.16991988 12.63887822
4.67510126 6.90842357 5.26017179
6.98937871 9.23529394 15.64967738
4.62592341 11.56076030 14.51113860
6.98099131 13.82609357 6.73116669
4.71440220 11.47845275 11.35412723
6.98099131 13.82609357 9.67315675
4.67510126 11.52020352 8.20216184
6.99972367 13.80981767 12.53949951
4.67510126 11.52020352 5.26017179
6.97175456 13.82729599 15.41188639
9.29609818 2.28835029 14.58461126
11.59277126 4.60253352 6.73116669
9.32539050 2.25774389 11.37040399
11.59277126 4.60253352 9.67315675
9.28688135 2.29664347 8.20216184
11.63778758 4.55857698 12.53660364
9.28688135 2.29664347 5.26017179
11.60079313 4.59338877 15.41327067
9.34283188 6.86862566 14.52207142
11.59277126 9.21431347 6.73116669
9.31950412 6.88420356 11.35485318
11.59277126 9.21431347 9.67315675
9.28688135 6.90842357 8.20216184
11.62649573 9.18367788 12.56599454
9.28688135 6.90842357 5.26017179
11.63200524 9.17233802 15.46942855
9.21297739 11.51863252 14.54665115
11.59277126 13.82609357 6.73116669
9.30603223 11.45660218 11.36469201
11.59277126 13.82609357 9.67315675
9.28688135 11.52020352 8.20216184
11.61839251 13.77541153 12.54098757
9.28688135 11.52020352 5.26017179
11.59061322 13.81356774 15.40902000
1.45721438 3.66430391 14.20357081
3.67019445 3.30155043 6.73116669
1.06822812 1.29173666 6.73116669
3.30225769 0.91443338 14.19005667
1.46742375 3.68323107 11.22308491
3.67019445 3.30155043 9.67315675
1.06822812 1.29173666 9.67315675
3.28380979 0.90338904 11.21468065
1.36430440 3.59762670 8.20216184
3.78011940 3.19856860 12.72355641
0.98523559 1.37522256 12.71901298
3.37411817 0.99566038 8.20216184
1.36430440 3.59762670 5.26017179
3.69948635 3.26515311 15.79403868
1.05276132 1.30964554 15.80833004
3.37411817 0.99566038 5.26017179
1.45847976 8.26840885 14.19243340
3.67019445 7.91333038 6.73116669
1.06822812 5.90351661 6.73116669
3.31380633 5.52348362 14.19544469
1.46378119 8.28953486 11.21261178
3.67019445 7.91333038 9.67315675
1.06822812 5.90351661 9.67315675
3.29426999 5.51226994 11.21728797
1.36430440 8.20940666 8.20216184
3.78220439 7.81168670 12.72730182
0.98815803 5.98913537 12.71945583
3.37411817 5.60744034 8.20216184
1.36430440 8.20940666 5.26017179
3.67607875 7.89803998 15.80955531
1.06944397 5.89769373 15.79617046
3.37411817 5.60744034 5.26017179
1.44335787 12.89297833 14.18820725
3.67019445 12.52511034 6.73116669
1.06822812 10.51529670 6.73116669
3.25863957 10.14424437 14.17111314
1.45616898 12.90958005 11.21466554
3.67019445 12.52511034 9.67315675
1.06822812 10.51529670 9.67315675
3.28870003 10.11876590 11.21542567
1.36430440 12.82118661 8.20216184
3.76710408 12.42662582 12.69080400
0.97618603 10.58929128 12.71279225
3.37411817 10.21922043 8.20216184
1.36430440 12.82118661 5.26017179
3.65766267 12.53294543 15.80217347
1.05482209 10.52639292 15.79573677
3.37411817 10.21922043 5.26017179
6.05924858 3.65905810 14.20041315
8.28197440 3.30155043 6.73116669
5.68000822 1.29173666 6.73116669
7.91271388 0.91640007 14.19940806
6.07080386 3.68179441 11.21344150
8.28197440 3.30155043 9.67315675
5.68000822 1.29173666 9.67315675
7.90440825 0.89415782 11.21453352
5.97608449 3.59762670 8.20216184
8.38604424 3.18666854 12.71306966
5.59770122 1.38267732 12.71019880
7.98589812 0.99566038 8.20216184
5.97608449 3.59762670 5.26017179
8.30659245 3.26566958 15.79244684
5.66239776 1.30714784 15.79747969
7.98589812 0.99566038 5.26017179
6.05451897 8.27013993 14.28928381
8.28197440 7.91333038 6.73116669
5.68000822 5.90351661 6.73116669
7.92854358 5.47730596 14.17288653
6.08509646 8.30147711 11.25406715
8.28197440 7.91333038 9.67315675
5.68000822 5.90351661 9.67315675
7.90144984 5.50770510 11.21697911
5.97608449 8.20940666 8.20216184
8.39488267 7.80317631 12.72103553
5.60689688 5.98760974 12.72481537
7.98589812 5.60744034 8.20216184
5.97608449 8.20940666 5.26017179
8.36082615 7.82081222 15.62292997
5.67397213 5.89021310 15.80790304
7.98589812 5.60744034 5.26017179
6.04658330 12.93152165 14.17506017
8.28197440 12.52511034 6.73116669
5.68000822 10.51529670 6.73116669
7.92184479 10.14463397 14.28270123
6.07719578 12.90704140 11.21780859
8.28197440 12.52511034 9.67315675
5.68000822 10.51529670 9.67315675
7.89220907 10.11146222 11.25769417
5.97608449 12.82118661 8.20216184
8.38583644 12.41504052 12.73409196
5.58984759 10.60311556 12.71499883
7.98589812 10.21922043 8.20216184
5.97608449 12.82118661 5.26017179
8.29705312 12.52484401 15.78918663
5.58866606 10.57792168 15.62181120
7.98589812 10.21922043 5.26017179
10.67536052 3.65799112 14.19016193
12.89375449 3.30155043 6.73116669
10.29178817 1.29173666 6.73116669
12.53052341 0.91150665 14.20464946
10.69335919 3.67399072 11.21408968
12.89375449 3.30155043 9.67315675
10.29178817 1.29173666 9.67315675
12.51352725 0.89312848 11.22202955
10.58786445 3.59762670 8.20216184
13.00326674 3.19239637 12.72056989
10.20637086 1.37065122 12.72229126
12.59767822 0.99566038 8.20216184
10.58786445 3.59762670 5.26017179
12.92663030 3.26676935 15.80572222
10.27998040 1.30221873 15.79360053
12.59767822 0.99566038 5.26017179
10.71971897 8.27083017 14.20508339
12.89375449 7.91333038 6.73116669
10.29178817 5.90351661 6.73116669
12.53859163 5.50755541 14.18389960
10.68953109 8.30019291 11.22667775
12.89375449 7.91333038 9.67315675
10.29178817 5.90351661 9.67315675
12.52089720 5.50315812 11.21375011
10.58786445 8.20940666 8.20216184
13.00572722 7.81021047 12.70696584
10.22115599 5.97889279 12.68650354
12.59767822 5.60744034 8.20216184
10.58786445 8.20940666 5.26017179
12.95909188 7.86138643 15.74583775
10.31871520 5.87400071 15.80644445
12.59767822 5.60744034 5.26017179
10.67393396 12.89620404 14.19033655
12.89375449 12.52511034 6.73116669
10.29178817 10.51529670 6.73116669
12.53037109 10.13684772 14.23025656
10.68176988 12.90068434 11.21779943
12.89375449 12.52511034 9.67315675
10.29178817 10.51529670 9.67315675
12.50840762 10.12193516 11.22280231
10.58786445 12.82118661 8.20216184
12.99623133 12.41329132 12.72825811
10.20387870 10.59452312 12.72240321
12.59767822 10.21922043 8.20216184
10.58786445 12.82118661 5.26017179
12.92551006 12.51175716 15.79491522
10.28918339 10.54952271 15.78273631
12.59767822 10.21922043 5.26017179
7.05586748 9.27293367 17.47384011
6.37878378 9.15247725 20.38714590
5.49174078 7.61260502 19.93414214
6.72278360 9.22965396 22.07911336
5.60405690 10.69897980 19.91215983
5.32897534 7.56753446 18.92362572
6.00086359 6.70777101 20.18942377
4.58409931 7.60717506 20.40549623
7.23918753 8.35798216 22.34354625
7.26729970 10.12495638 22.33991007
5.87003952 9.26304168 22.61112270
4.66466803 10.76951845 20.34704781
6.16602060 11.58665286 20.21746358
5.48712573 10.69617662 18.87731161
8.35320703 9.31521170 17.58867750
9.28949955 8.89512595 19.75537221
--------------------------------------------------------------------------------------------------------
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 801740. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 35351. 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 1410
Maximum index for augmentation-charges 1761 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.106
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.2447654E+05 (-0.7786744E+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 = 625927.82570871
-Hartree energ DENC = -786565.86152936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.06630317
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = 0.00941233
eigenvalues EBANDS = -6198.30490856
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24476.54464178 eV
energy without entropy = 24476.53522945 energy(sigma->0) = 24476.54150434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2430
total energy-change (2. order) :-0.2217182E+05 (-0.2114655E+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 = 625927.82570871
-Hartree energ DENC = -786565.86152936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.06630317
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.03436653
eigenvalues EBANDS = -28370.08091747
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2304.72485401 eV
energy without entropy = 2304.75922054 energy(sigma->0) = 2304.73630952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2565
total energy-change (2. order) :-0.4424416E+04 (-0.4377841E+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 = 625927.82570871
-Hartree energ DENC = -786565.86152936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.06630317
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.03953235
eigenvalues EBANDS = -32794.49210089
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2119.69149523 eV
energy without entropy = -2119.65196288 energy(sigma->0) = -2119.67831778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3141
total energy-change (2. order) :-0.4353747E+03 (-0.4346630E+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 = 625927.82570871
-Hartree energ DENC = -786565.86152936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.06630317
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.04763551
eigenvalues EBANDS = -33229.85871635
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2555.06621385 eV
energy without entropy = -2555.01857834 energy(sigma->0) = -2555.05033535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3537
total energy-change (2. order) :-0.5979992E+02 (-0.5978510E+02)
number of electron 1766.9998328 magnetization
augmentation part 360.3380347 magnetization
Broyden mixing:
rms(total) = 0.19056E+02 rms(broyden)= 0.19052E+02
rms(prec ) = 0.19868E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -786565.86152936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.06630317
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.04791319
eigenvalues EBANDS = -33289.65836192
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2614.86613710 eV
energy without entropy = -2614.81822391 energy(sigma->0) = -2614.85016604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3042
total energy-change (2. order) : 0.6135667E+03 (-0.4351840E+03)
number of electron 1766.9999249 magnetization
augmentation part 376.3659190 magnetization
Broyden mixing:
rms(total) = 0.87148E+01 rms(broyden)= 0.87049E+01
rms(prec ) = 0.90964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7656
0.7656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -786798.42013325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8604.07721183
PAW double counting = 163952.61024768 -163054.98641137
entropy T*S EENTRO = -0.00806811
eigenvalues EBANDS = -32252.22034276
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001.29940979 eV
energy without entropy = -2001.29134168 energy(sigma->0) = -2001.29672042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2997
total energy-change (2. order) : 0.1090334E+02 (-0.1188371E+03)
number of electron 1766.9998825 magnetization
augmentation part 343.4603282 magnetization
Broyden mixing:
rms(total) = 0.52484E+01 rms(broyden)= 0.52468E+01
rms(prec ) = 0.54187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1109
1.6142 0.6076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -787490.71024697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8580.98973652
PAW double counting = 174347.13143929 -173412.29122500
entropy T*S EENTRO = 0.04833887
eigenvalues EBANDS = -31563.21219728
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1990.39606837 eV
energy without entropy = -1990.44440724 energy(sigma->0) = -1990.41218133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3231
total energy-change (2. order) : 0.2900782E+02 (-0.1966676E+02)
number of electron 1766.9999008 magnetization
augmentation part 351.5566493 magnetization
Broyden mixing:
rms(total) = 0.22309E+01 rms(broyden)= 0.22300E+01
rms(prec ) = 0.23206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2195
2.1326 0.9915 0.5344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -787441.52698856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8574.99085137
PAW double counting = 189893.43597790 -188834.99164884
entropy T*S EENTRO = 0.05740486
eigenvalues EBANDS = -31701.00192641
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1961.38824348 eV
energy without entropy = -1961.44564834 energy(sigma->0) = -1961.40737843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3150
total energy-change (2. order) :-0.7612697E+00 (-0.5002867E+01)
number of electron 1766.9998953 magnetization
augmentation part 347.4554362 magnetization
Broyden mixing:
rms(total) = 0.12796E+01 rms(broyden)= 0.12793E+01
rms(prec ) = 0.13599E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0851
2.0797 1.1502 0.5553 0.5553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -787740.39489187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8577.35502090
PAW double counting = 198698.19312171 -197504.38842384
entropy T*S EENTRO = 0.08075299
eigenvalues EBANDS = -31540.64317931
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.14951322 eV
energy without entropy = -1962.23026622 energy(sigma->0) = -1962.17643089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3159
total energy-change (2. order) : 0.1599863E+01 (-0.1084494E+01)
number of electron 1766.9998932 magnetization
augmentation part 345.5543025 magnetization
Broyden mixing:
rms(total) = 0.57623E+00 rms(broyden)= 0.57592E+00
rms(prec ) = 0.59871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2380
2.2832 1.8385 0.9619 0.5532 0.5532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -787991.84504140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8581.02109826
PAW double counting = 199292.43575296 -198051.47529835
entropy T*S EENTRO = 0.08220403
eigenvalues EBANDS = -31338.41645167
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.54964997 eV
energy without entropy = -1960.63185399 energy(sigma->0) = -1960.57705131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2997
total energy-change (2. order) :-0.2362075E+00 (-0.3525625E+00)
number of electron 1766.9998930 magnetization
augmentation part 344.7806988 magnetization
Broyden mixing:
rms(total) = 0.42885E+00 rms(broyden)= 0.42857E+00
rms(prec ) = 0.49931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1578
2.5236 1.8403 0.9922 0.5457 0.5457 0.4995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -788302.48282637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8589.71078944
PAW double counting = 201012.95294062 -199674.58740645
entropy T*S EENTRO = 0.06206202
eigenvalues EBANDS = -31134.08950289
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.78585744 eV
energy without entropy = -1960.84791946 energy(sigma->0) = -1960.80654478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2988
total energy-change (2. order) : 0.4539519E-01 (-0.2875223E+00)
number of electron 1766.9998933 magnetization
augmentation part 344.6305011 magnetization
Broyden mixing:
rms(total) = 0.21693E+00 rms(broyden)= 0.21686E+00
rms(prec ) = 0.23714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0762
2.6128 1.7043 0.9960 0.6243 0.6243 0.5435 0.4283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -788443.68907339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.26895905
PAW double counting = 201483.32015690 -200126.29124544
entropy T*S EENTRO = 0.03389348
eigenvalues EBANDS = -31013.03123905
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.74046225 eV
energy without entropy = -1960.77435573 energy(sigma->0) = -1960.75176008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3087
total energy-change (2. order) : 0.8556195E-01 (-0.3892570E-01)
number of electron 1766.9998935 magnetization
augmentation part 344.7466984 magnetization
Broyden mixing:
rms(total) = 0.10681E+00 rms(broyden)= 0.10674E+00
rms(prec ) = 0.12349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0600
2.6447 1.5354 1.0342 1.0342 0.6075 0.5470 0.5387 0.5387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -788472.83761730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.31977860
PAW double counting = 201705.66956424 -200344.02408452
entropy T*S EENTRO = 0.04117538
eigenvalues EBANDS = -30988.47180290
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.65490031 eV
energy without entropy = -1960.69607569 energy(sigma->0) = -1960.66862543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2961
total energy-change (2. order) : 0.1089467E-01 (-0.1578366E-01)
number of electron 1766.9998933 magnetization
augmentation part 344.7479983 magnetization
Broyden mixing:
rms(total) = 0.66106E-01 rms(broyden)= 0.66057E-01
rms(prec ) = 0.83138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0525
2.6916 1.5159 1.5159 0.9013 0.6585 0.6585 0.5372 0.5372 0.4566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -788522.20836946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.30407676
PAW double counting = 201778.51297385 -200413.29943918
entropy T*S EENTRO = 0.04380134
eigenvalues EBANDS = -30942.64513514
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.64400564 eV
energy without entropy = -1960.68780698 energy(sigma->0) = -1960.65860608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3042
total energy-change (2. order) : 0.7460626E-02 (-0.3472266E-02)
number of electron 1766.9998935 magnetization
augmentation part 344.7305836 magnetization
Broyden mixing:
rms(total) = 0.47008E-01 rms(broyden)= 0.46999E-01
rms(prec ) = 0.62888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0797
2.7770 1.9136 1.3319 0.9712 0.9712 0.6257 0.6257 0.5813 0.4996 0.4996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -788566.92104973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.52195271
PAW double counting = 201804.98128940 -200436.14329496
entropy T*S EENTRO = 0.04338936
eigenvalues EBANDS = -30901.76691798
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.63654501 eV
energy without entropy = -1960.67993437 energy(sigma->0) = -1960.65100813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3078
total energy-change (2. order) : 0.4683468E-02 (-0.1787251E-02)
number of electron 1766.9998934 magnetization
augmentation part 344.6576916 magnetization
Broyden mixing:
rms(total) = 0.25328E-01 rms(broyden)= 0.25311E-01
rms(prec ) = 0.39851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1174
2.6962 2.3893 1.3582 1.3582 0.7994 0.7994 0.6232 0.6232 0.6528 0.4959
0.4959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -788641.56493503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.98679565
PAW double counting = 201778.90543158 -200404.08584224
entropy T*S EENTRO = 0.04479899
eigenvalues EBANDS = -30833.56619669
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.63186154 eV
energy without entropy = -1960.67666053 energy(sigma->0) = -1960.64679454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3060
total energy-change (2. order) : 0.6420399E-03 (-0.8131776E-03)
number of electron 1766.9998934 magnetization
augmentation part 344.6307255 magnetization
Broyden mixing:
rms(total) = 0.23659E-01 rms(broyden)= 0.23653E-01
rms(prec ) = 0.34183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1482
2.8263 2.4964 1.5830 1.5830 0.9551 0.7953 0.7953 0.6049 0.6049 0.5408
0.4969 0.4969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -788690.96202173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.13635524
PAW double counting = 201719.62476153 -200343.47173221
entropy T*S EENTRO = 0.05159865
eigenvalues EBANDS = -30785.65826719
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.63121950 eV
energy without entropy = -1960.68281816 energy(sigma->0) = -1960.64841906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2988
total energy-change (2. order) : 0.5490898E-03 (-0.7874288E-03)
number of electron 1766.9998934 magnetization
augmentation part 344.6439613 magnetization
Broyden mixing:
rms(total) = 0.25370E-01 rms(broyden)= 0.25364E-01
rms(prec ) = 0.35735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1610
2.9526 2.3024 2.1937 1.6713 1.0609 0.8079 0.8079 0.4631 0.5437 0.5437
0.5940 0.5940 0.5572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -788732.19527428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.20724094
PAW double counting = 201715.54875651 -200339.25966120
entropy T*S EENTRO = 0.06578849
eigenvalues EBANDS = -30744.64560707
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.63067041 eV
energy without entropy = -1960.69645890 energy(sigma->0) = -1960.65259991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3078
total energy-change (2. order) : 0.2612098E-02 (-0.1718171E-03)
number of electron 1766.9998934 magnetization
augmentation part 344.6593735 magnetization
Broyden mixing:
rms(total) = 0.16789E-01 rms(broyden)= 0.16778E-01
rms(prec ) = 0.23051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1109
2.8406 2.3807 2.3807 1.5906 1.0674 0.7951 0.7951 0.5989 0.5989 0.5912
0.5363 0.5363 0.4410 0.4000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -788751.08934709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.20317597
PAW double counting = 201711.61475974 -200336.04474096
entropy T*S EENTRO = 0.07208529
eigenvalues EBANDS = -30725.03207746
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.62805832 eV
energy without entropy = -1960.70014361 energy(sigma->0) = -1960.65208675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2745
total energy-change (2. order) :-0.6181729E-03 (-0.4897125E-03)
number of electron 1766.9998934 magnetization
augmentation part 344.6673861 magnetization
Broyden mixing:
rms(total) = 0.24271E-01 rms(broyden)= 0.24268E-01
rms(prec ) = 0.27307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0675
2.8825 2.3604 2.3604 1.4959 1.1134 0.7742 0.7742 0.6106 0.6106 0.6229
0.5222 0.5222 0.4817 0.4405 0.4405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -788751.30959449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.18546017
PAW double counting = 201709.57334386 -200334.26925468
entropy T*S EENTRO = 0.07093071
eigenvalues EBANDS = -30724.52764826
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.62867649 eV
energy without entropy = -1960.69960720 energy(sigma->0) = -1960.65232006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2889
total energy-change (2. order) :-0.5124392E-03 (-0.2952550E-03)
number of electron 1766.9998934 magnetization
augmentation part 344.6591497 magnetization
Broyden mixing:
rms(total) = 0.16546E-01 rms(broyden)= 0.16544E-01
rms(prec ) = 0.22997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0757
2.8604 2.4696 2.4696 1.5215 1.0848 0.7403 0.7403 0.7837 0.7837 0.6927
0.5465 0.5465 0.5603 0.5603 0.4258 0.4258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -788753.56235623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.18420740
PAW double counting = 201712.58403836 -200337.29893793
entropy T*S EENTRO = 0.07321050
eigenvalues EBANDS = -30722.25743722
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.62918893 eV
energy without entropy = -1960.70239943 energy(sigma->0) = -1960.65359243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2889
total energy-change (2. order) :-0.1617700E-02 (-0.3370588E-03)
number of electron 1766.9998934 magnetization
augmentation part 344.6650232 magnetization
Broyden mixing:
rms(total) = 0.17516E-01 rms(broyden)= 0.17513E-01
rms(prec ) = 0.20256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
2.9634 2.2842 1.9839 1.9839 1.6867 1.2270 1.2270 0.8188 0.8188 0.5246
0.5246 0.6086 0.6086 0.5832 0.5118 0.4549 0.4549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -788760.07212479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.19445283
PAW double counting = 201709.13266574 -200334.00253247
entropy T*S EENTRO = 0.07220853
eigenvalues EBANDS = -30715.60356266
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.63080663 eV
energy without entropy = -1960.70301516 energy(sigma->0) = -1960.65487614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2979
total energy-change (2. order) :-0.5970713E-02 (-0.1237392E-02)
number of electron 1766.9998934 magnetization
augmentation part 344.6448728 magnetization
Broyden mixing:
rms(total) = 0.40056E-01 rms(broyden)= 0.40050E-01
rms(prec ) = 0.49160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
3.4184 3.4184 2.8799 2.6264 1.3178 1.3178 0.9566 0.6790 0.6790 0.7830
0.7830 0.5504 0.5504 0.6085 0.6085 0.5323 0.4431 0.3958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -788769.60806808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.21882178
PAW double counting = 201715.65312314 -200340.35786280
entropy T*S EENTRO = 0.07924048
eigenvalues EBANDS = -30706.27011806
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.63677734 eV
energy without entropy = -1960.71601782 energy(sigma->0) = -1960.66319084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2916
total energy-change (2. order) :-0.4287927E-02 (-0.1052985E-02)
number of electron 1766.9998934 magnetization
augmentation part 344.6648565 magnetization
Broyden mixing:
rms(total) = 0.35302E-01 rms(broyden)= 0.35295E-01
rms(prec ) = 0.36971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2338
5.3840 2.8901 2.1733 2.1733 1.5841 1.0843 0.8687 0.8687 0.7564 0.7564
0.7154 0.7154 0.5661 0.5661 0.5688 0.5179 0.4637 0.4637 0.3253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -788782.57692412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.22606729
PAW double counting = 201705.08410067 -200330.17467934
entropy T*S EENTRO = 0.06936829
eigenvalues EBANDS = -30692.91708425
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.64106527 eV
energy without entropy = -1960.71043355 energy(sigma->0) = -1960.66418803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2844
total energy-change (2. order) : 0.7596836E-03 (-0.1724278E-03)
number of electron 1766.9998934 magnetization
augmentation part 344.6795140 magnetization
Broyden mixing:
rms(total) = 0.29778E-01 rms(broyden)= 0.29773E-01
rms(prec ) = 0.36161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1757
5.3457 2.9046 2.1630 2.1630 1.5934 1.0877 0.8766 0.8766 0.7610 0.7610
0.7019 0.7019 0.5516 0.5516 0.5724 0.5191 0.4551 0.4551 0.2365 0.2365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -788785.91782928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.21588386
PAW double counting = 201701.08260383 -200326.37832350
entropy T*S EENTRO = 0.06655659
eigenvalues EBANDS = -30689.35728328
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.64030558 eV
energy without entropy = -1960.70686217 energy(sigma->0) = -1960.66249111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2646
total energy-change (2. order) : 0.4780801E-03 (-0.1802107E-04)
number of electron 1766.9998934 magnetization
augmentation part 344.6742389 magnetization
Broyden mixing:
rms(total) = 0.23356E-01 rms(broyden)= 0.23355E-01
rms(prec ) = 0.27598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
5.3273 2.9006 2.1602 2.1602 1.6070 0.8874 0.8874 1.1072 0.5271 0.5271
0.7686 0.7686 0.7502 0.7502 0.5573 0.5573 0.5705 0.5260 0.4799 0.4452
0.3966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -788786.53625600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.21318880
PAW double counting = 201700.40749535 -200325.75255150
entropy T*S EENTRO = 0.06820320
eigenvalues EBANDS = -30688.68799355
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.63982750 eV
energy without entropy = -1960.70803070 energy(sigma->0) = -1960.66256190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2628
total energy-change (2. order) :-0.1630638E-03 (-0.2432404E-04)
number of electron 1766.9998934 magnetization
augmentation part 344.6728288 magnetization
Broyden mixing:
rms(total) = 0.17532E-01 rms(broyden)= 0.17531E-01
rms(prec ) = 0.21167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2021
5.2340 2.7700 2.4593 2.4593 1.5258 1.1570 1.1570 1.1489 0.8275 0.8275
0.5862 0.5862 0.7861 0.7861 0.5898 0.5898 0.5039 0.5039 0.5648 0.5242
0.4292 0.4292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -788787.94955402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.20809890
PAW double counting = 201700.52264203 -200325.94571436
entropy T*S EENTRO = 0.06912340
eigenvalues EBANDS = -30687.19267272
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.63999057 eV
energy without entropy = -1960.70911396 energy(sigma->0) = -1960.66303170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2754
total energy-change (2. order) :-0.1150952E-02 (-0.5346300E-04)
number of electron 1766.9998934 magnetization
augmentation part 344.6616572 magnetization
Broyden mixing:
rms(total) = 0.57163E-02 rms(broyden)= 0.57061E-02
rms(prec ) = 0.62964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2424
6.1336 2.7660 2.5117 2.5117 1.2632 1.2632 1.3417 1.3417 0.9205 0.9205
0.8109 0.8109 0.5716 0.5716 0.6591 0.6591 0.5185 0.5185 0.5932 0.5315
0.5011 0.4282 0.4282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -788791.31382947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.20830916
PAW double counting = 201703.27510758 -200328.70431192
entropy T*S EENTRO = 0.07245510
eigenvalues EBANDS = -30683.82695816
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.64114152 eV
energy without entropy = -1960.71359662 energy(sigma->0) = -1960.66529322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2718
total energy-change (2. order) :-0.1175084E-02 (-0.3234593E-04)
number of electron 1766.9998934 magnetization
augmentation part 344.6629688 magnetization
Broyden mixing:
rms(total) = 0.37683E-02 rms(broyden)= 0.37659E-02
rms(prec ) = 0.46969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2395
6.3242 2.6343 2.3249 2.3249 1.7536 1.7536 1.1485 1.1485 1.1219 1.1219
0.8204 0.8204 0.5763 0.5763 0.6452 0.6452 0.5402 0.5402 0.5687 0.5180
0.4940 0.4940 0.4259 0.4259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -788793.66416586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.20532440
PAW double counting = 201703.12639221 -200328.64812178
entropy T*S EENTRO = 0.07162206
eigenvalues EBANDS = -30681.38145384
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.64231660 eV
energy without entropy = -1960.71393867 energy(sigma->0) = -1960.66619062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2259
total energy-change (2. order) :-0.6035590E-03 (-0.1540529E-04)
number of electron 1766.9998934 magnetization
augmentation part 344.6595692 magnetization
Broyden mixing:
rms(total) = 0.40944E-02 rms(broyden)= 0.40932E-02
rms(prec ) = 0.45931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2614
6.4491 2.6226 2.6226 2.3965 2.3965 1.7204 1.1533 1.1533 1.0604 1.0604
0.8441 0.8441 0.5740 0.5740 0.7108 0.7108 0.5730 0.5730 0.5905 0.5087
0.5087 0.5389 0.4923 0.4285 0.4285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -788795.15437029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.20742984
PAW double counting = 201703.35152996 -200328.83775566
entropy T*S EENTRO = 0.07268084
eigenvalues EBANDS = -30679.93052105
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.64292016 eV
energy without entropy = -1960.71560100 energy(sigma->0) = -1960.66714711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) :-0.6804667E-03 (-0.8611087E-05)
number of electron 1766.9998934 magnetization
augmentation part 344.6574704 magnetization
Broyden mixing:
rms(total) = 0.58955E-02 rms(broyden)= 0.58948E-02
rms(prec ) = 0.73250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2815
6.7749 2.8686 2.8686 2.1654 2.1654 1.9609 1.1987 1.1987 1.1669 1.1669
0.9531 0.8059 0.8059 0.5738 0.5738 0.7862 0.6051 0.6051 0.5172 0.5172
0.5782 0.5782 0.5175 0.5097 0.4280 0.4280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -788796.15547849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.20998858
PAW double counting = 201703.54949995 -200328.98849172
entropy T*S EENTRO = 0.07332394
eigenvalues EBANDS = -30678.98052908
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.64360063 eV
energy without entropy = -1960.71692457 energy(sigma->0) = -1960.66804194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2079
total energy-change (2. order) :-0.4538660E-03 (-0.8418808E-05)
number of electron 1766.9998934 magnetization
augmentation part 344.6588778 magnetization
Broyden mixing:
rms(total) = 0.31707E-02 rms(broyden)= 0.31703E-02
rms(prec ) = 0.39986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3102
7.1973 3.4468 2.9731 2.3715 1.9338 1.9338 1.5256 1.1714 1.1714 1.1525
0.9498 0.8484 0.8484 0.5761 0.5761 0.7174 0.7174 0.5836 0.5836 0.5962
0.5962 0.5199 0.5199 0.5261 0.4816 0.4282 0.4282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -788796.17448722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.20915824
PAW double counting = 201703.29131771 -200328.69569354
entropy T*S EENTRO = 0.07279602
eigenvalues EBANDS = -30678.99523190
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.64405450 eV
energy without entropy = -1960.71685051 energy(sigma->0) = -1960.66831983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2385
total energy-change (2. order) :-0.2306930E-03 (-0.7727610E-05)
number of electron 1766.9998934 magnetization
augmentation part 344.6591634 magnetization
Broyden mixing:
rms(total) = 0.25981E-02 rms(broyden)= 0.25975E-02
rms(prec ) = 0.32100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3118
7.3780 3.7352 2.7968 2.1548 2.1548 2.2566 1.5689 1.1637 1.1637 0.9266
0.9266 0.9917 0.9641 0.7913 0.7913 0.5752 0.5752 0.5928 0.5928 0.5888
0.5888 0.5131 0.5131 0.5394 0.5394 0.4915 0.4279 0.4279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -788795.97260578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.20839362
PAW double counting = 201703.69408337 -200329.06138569
entropy T*S EENTRO = 0.07261387
eigenvalues EBANDS = -30679.23347079
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.64428519 eV
energy without entropy = -1960.71689906 energy(sigma->0) = -1960.66848981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1611
total energy-change (2. order) :-0.6513239E-04 (-0.2969053E-05)
number of electron 1766.9998934 magnetization
augmentation part 344.6612124 magnetization
Broyden mixing:
rms(total) = 0.14743E-02 rms(broyden)= 0.14732E-02
rms(prec ) = 0.15849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3476
7.6926 4.3495 2.7680 2.2075 2.2075 1.7538 1.7538 1.1718 1.1718 1.4919
1.3031 0.9217 0.9217 0.5753 0.5753 0.7888 0.7888 0.6825 0.6825 0.6718
0.5805 0.5805 0.5137 0.5137 0.5366 0.5333 0.4853 0.4281 0.4281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 625927.82570871
-Hartree energ DENC = -788795.59812098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.20655601
PAW double counting = 201703.85836689 -200329.25015378
entropy T*S EENTRO = 0.07206276
eigenvalues EBANDS = -30679.58114742
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.64435032 eV
energy without entropy = -1960.71641308 energy(sigma->0) = -1960.66837124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------