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 23:54:47
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.45 0.73 1.11 0.77 0.32 0.99
NPAR = 3
POTCAR: PAW_PBE Ti_sv 26Sep2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE Ti_sv 26Sep2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.239 12.277 0.25E-04 0.71E-04 0.16E-07
0 8 10.239 11.419 0.53E-04 0.11E-03 0.30E-07
1 8 10.239 4.010 0.22E-04 0.72E-04 0.29E-07
1 8 10.239 6.182 0.36E-03 0.20E-04 0.85E-07
2 7 10.239 47.177 0.44E-03 0.46E-03 0.68E-07
2 7 10.239 42.437 0.43E-03 0.44E-03 0.66E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06
PAW_PBE Ti_sv 26Sep2005 :
energy of atom 1 EATOM=-1588.0892
kinetic energy error for atom= 0.0139 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 3 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 6 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.004 0.164 0.592- 87 1.83 182 1.84 172 1.99 73 1.99 83 2.28 178 2.29 3 3.23 24 3.35
56 3.36 72 3.37 8 3.38
2 0.169 0.332 0.274- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.004 0.163 0.461- 83 1.85 178 1.88 176 1.97 77 1.99 79 2.19 174 2.24 5 3.17 1 3.23
22 3.45 54 3.45 70 3.48
4 0.169 0.332 0.393- 78 1.84 95 1.84 77 2.01 96 2.01 100 2.05 81 2.05 6 2.87 2 2.94
5 0.003 0.165 0.333- 180 1.84 81 1.84 79 2.05 174 2.05 75 2.05 170 2.05 7 2.94 3 3.17
6 0.171 0.331 0.509- 96 1.84 77 1.85 82 1.97 99 1.99 92 2.11 73 2.12 8 2.87 4 2.87
27 3.44 35 3.47
7 0.003 0.165 0.215- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.172 0.331 0.624- 92 1.78 73 1.80 103 1.88 86 1.90 6 2.87 9 3.29 25 3.33 1 3.38
33 3.41
9 0.009 0.491 0.588- 198 1.82 103 1.85 89 1.99 188 1.99 99 2.15 194 2.30 11 3.17 8 3.29
16 3.38 56 3.38 64 3.43
10 0.169 0.665 0.274- 90 1.84 107 1.84 101 2.05 120 2.05 116 2.05 97 2.05 12 2.94
11 0.003 0.499 0.460- 194 1.86 99 1.89 93 1.96 192 1.98 190 2.19 95 2.20 13 3.14 9 3.17
14 3.47 62 3.47 54 3.48
12 0.169 0.665 0.393- 94 1.84 111 1.84 112 2.01 93 2.01 97 2.05 116 2.05 14 2.87 10 2.94
13 0.003 0.498 0.333- 97 1.84 196 1.84 190 2.05 95 2.05 186 2.05 91 2.05 15 2.94 11 3.14
14 0.172 0.662 0.509- 112 1.85 93 1.86 98 1.94 115 2.02 108 2.07 89 2.09 16 2.86 12 2.87
35 3.46 43 3.47 19 3.47 11 3.47
15 0.003 0.498 0.215- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.169 0.664 0.624- 108 1.79 89 1.79 102 1.89 119 1.90 14 2.86 33 3.36 17 3.36 41 3.37
9 3.38
17 0.001 0.830 0.592- 214 1.84 119 1.85 204 1.95 105 2.02 210 2.26 115 2.30 19 3.23 72 3.35
16 3.36 64 3.38 24 3.38
18 0.169 0.998 0.274- 106 1.84 75 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.004 0.828 0.462- 115 1.83 210 1.89 208 1.97 109 1.99 111 2.19 206 2.25 21 3.18 17 3.23
70 3.45 62 3.47 22 3.47 14 3.47
20 0.169 0.998 0.393- 110 1.84 79 1.84 80 2.01 109 2.01 84 2.05 113 2.05 22 2.86 18 2.94
21 0.003 0.832 0.333- 113 1.84 212 1.84 206 2.05 111 2.05 202 2.05 107 2.05 23 2.94 19 3.18
22 0.170 0.996 0.508- 109 1.84 80 1.86 114 1.96 83 1.99 105 2.10 76 2.12 20 2.86 24 2.87
3 3.45 19 3.47
23 0.003 0.832 0.215- 117 1.84 216 1.84 202 2.05 107 2.05 21 2.94
24 0.169 0.997 0.624- 105 1.79 76 1.80 118 1.86 87 1.91 22 2.87 41 3.32 1 3.35 25 3.37
17 3.38
25 0.336 0.165 0.591- 86 1.83 135 1.85 121 1.98 76 1.98 82 2.25 131 2.28 27 3.23 8 3.33
48 3.34 24 3.37 32 3.38
26 0.503 0.332 0.274- 139 1.84 122 1.84 133 2.05 152 2.05 148 2.05 129 2.05 28 2.94
27 0.335 0.165 0.460- 82 1.87 131 1.88 125 1.97 80 1.97 78 2.19 127 2.20 29 3.14 25 3.23
6 3.44 46 3.45 30 3.48
28 0.503 0.332 0.393- 143 1.84 126 1.84 125 2.01 144 2.01 129 2.05 148 2.05 30 2.87 26 2.94
29 0.336 0.165 0.333- 84 1.84 129 1.84 127 2.05 78 2.05 123 2.05 74 2.05 31 2.94 27 3.14
30 0.506 0.329 0.509- 144 1.85 125 1.86 130 1.95 147 2.01 140 2.07 121 2.12 32 2.86 28 2.87
35 3.46 51 3.47 59 3.48 27 3.48
31 0.336 0.165 0.215- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.503 0.332 0.624- 140 1.78 121 1.80 151 1.89 134 1.91 30 2.86 49 3.36 33 3.36 25 3.38
57 3.39
33 0.340 0.502 0.592- 151 1.86 102 1.86 137 1.90 92 2.06 98 2.27 147 2.29 35 3.22 16 3.36
32 3.36 40 3.41 8 3.41
34 0.503 0.665 0.274- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.340 0.496 0.462- 147 1.84 98 1.89 141 1.96 96 1.99 143 2.18 94 2.25 37 3.17 33 3.22
38 3.45 30 3.46 14 3.46 6 3.47
36 0.503 0.665 0.393- 142 1.84 159 1.84 141 2.03 160 2.04 145 2.05 164 2.05 34 2.94 38 2.97
37 0.336 0.498 0.333- 100 1.84 145 1.84 94 2.05 143 2.05 90 2.05 139 2.05 39 2.94 35 3.17
38 0.503 0.661 0.513- 141 1.87 160 1.91 146 1.95 163 2.01 137 2.07 156 2.12 36 2.97 40 3.01
35 3.45
39 0.336 0.498 0.215- 104 1.84 149 1.84 90 2.05 139 2.05 37 2.94
40 0.506 0.667 0.634- 217 1.82 156 1.87 137 1.94 150 1.94 167 1.96 38 3.01 65 3.39 33 3.41
41 0.332 0.834 0.588- 167 1.76 118 1.89 108 2.00 153 2.01 114 2.20 163 2.25 43 3.16 24 3.32
16 3.37 48 3.39
42 0.503 0.998 0.274- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.338 0.829 0.461- 163 1.84 114 1.88 112 1.97 157 1.98 159 2.17 110 2.23 45 3.15 41 3.16
14 3.47 46 3.48
44 0.503 0.998 0.393- 127 1.84 158 1.84 128 2.01 157 2.01 132 2.05 161 2.05 46 2.86 42 2.94
45 0.336 0.832 0.333- 116 1.84 161 1.84 110 2.05 159 2.05 106 2.05 155 2.05 47 2.94 43 3.15
46 0.501 0.000 0.508- 157 1.84 128 1.85 131 1.94 162 2.04 153 2.09 124 2.11 44 2.86 48 2.87
27 3.45 51 3.46 43 3.48
47 0.336 0.832 0.215- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.501 1.000 0.624- 153 1.78 124 1.79 135 1.88 166 1.90 46 2.87 65 3.28 25 3.34 49 3.37
41 3.39
49 0.670 0.165 0.591- 134 1.84 183 1.85 169 1.98 124 1.99 130 2.26 179 2.27 51 3.21 72 3.36
32 3.36 56 3.36 48 3.37
50 0.836 0.332 0.274- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.672 0.162 0.461- 179 1.84 130 1.88 173 1.97 128 1.98 175 2.18 126 2.25 53 3.17 49 3.21
54 3.46 70 3.46 46 3.46 30 3.47
52 0.836 0.332 0.393- 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 0.669 0.165 0.333- 132 1.84 177 1.84 175 2.05 126 2.05 171 2.05 122 2.05 55 2.94 51 3.17
54 0.839 0.329 0.508- 192 1.85 173 1.85 178 1.94 195 2.01 188 2.09 169 2.11 52 2.86 56 2.88
3 3.45 51 3.46 11 3.48
55 0.669 0.165 0.215- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94
56 0.837 0.330 0.624- 188 1.80 169 1.80 199 1.86 182 1.91 54 2.88 57 3.33 1 3.36 49 3.36
9 3.38
57 0.674 0.496 0.589- 150 1.76 199 1.89 185 1.97 140 2.03 195 2.21 146 2.26 59 3.17 56 3.33
32 3.39 64 3.40
58 0.836 0.665 0.274- 186 1.84 203 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.671 0.498 0.461- 195 1.85 146 1.88 189 1.97 144 1.99 191 2.19 142 2.22 61 3.16 57 3.17
30 3.48 62 3.48
60 0.836 0.665 0.393- 190 1.84 207 1.84 208 2.02 189 2.02 193 2.05 212 2.05 62 2.93 58 2.94
61 0.669 0.498 0.333- 193 1.84 148 1.84 142 2.05 191 2.05 138 2.05 187 2.05 63 2.94 59 3.16
62 0.837 0.664 0.511- 189 1.87 208 1.87 194 1.96 211 2.00 185 2.09 204 2.12 60 2.93 64 2.96
67 3.47 19 3.47 11 3.47 59 3.48
63 0.669 0.498 0.215- 197 1.84 152 1.84 138 2.05 187 2.05 61 2.94
64 0.842 0.658 0.631- 185 1.83 204 1.84 198 1.86 215 2.06 62 2.96 17 3.38 57 3.40 9 3.43
65 0.659 0.837 0.585- 166 1.83 156 1.91 215 1.98 162 2.04 201 2.04 211 2.25 67 3.11 48 3.28
40 3.39 72 3.44
66 0.836 0.998 0.274- 171 1.84 202 1.84 184 2.05 213 2.05 180 2.05 209 2.05 68 2.94
67 0.670 0.826 0.460- 211 1.85 162 1.93 160 1.94 205 2.01 207 2.15 158 2.23 65 3.11 69 3.14
62 3.47
68 0.836 0.998 0.393- 175 1.84 206 1.84 176 2.01 205 2.02 180 2.05 209 2.05 70 2.87 66 2.94
69 0.669 0.832 0.333- 209 1.84 164 1.84 207 2.05 158 2.05 203 2.05 154 2.05 71 2.94 67 3.14
70 0.838 0.994 0.508- 205 1.84 176 1.86 210 1.94 179 2.02 201 2.07 172 2.14 68 2.87 72 2.87
19 3.45 51 3.46 3 3.48
71 0.669 0.832 0.215- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.836 0.998 0.624- 201 1.78 172 1.79 214 1.90 183 1.90 70 2.87 17 3.35 49 3.36 1 3.37
65 3.44
73 0.104 0.264 0.576- 8 1.80 1 1.99 6 2.12
74 0.263 0.238 0.274- 2 1.84 31 2.05 29 2.05
75 0.075 0.092 0.274- 18 1.84 7 2.05 5 2.05
76 0.237 0.065 0.575- 24 1.80 25 1.98 22 2.12
77 0.104 0.265 0.455- 6 1.85 3 1.99 4 2.01
78 0.263 0.238 0.393- 4 1.84 29 2.05 27 2.19
79 0.075 0.092 0.393- 20 1.84 5 2.05 3 2.19
80 0.235 0.064 0.455- 22 1.86 27 1.97 20 2.01
81 0.097 0.259 0.333- 5 1.84 4 2.05 2 2.05
82 0.271 0.230 0.516- 27 1.87 6 1.97 25 2.25
83 0.069 0.098 0.516- 3 1.85 22 1.99 1 2.28
84 0.242 0.071 0.333- 29 1.84 20 2.05 18 2.05
85 0.097 0.259 0.215- 7 1.84 2 2.05
86 0.266 0.235 0.640- 25 1.83 8 1.90
87 0.074 0.094 0.640- 1 1.83 24 1.91
88 0.242 0.071 0.215- 31 1.84 18 2.05
89 0.105 0.596 0.575- 16 1.79 9 1.99 14 2.09
90 0.263 0.571 0.274- 10 1.84 39 2.05 37 2.05
91 0.075 0.426 0.274- 2 1.84 15 2.05 13 2.05
92 0.238 0.398 0.575- 8 1.78 33 2.06 6 2.11
93 0.103 0.598 0.455- 14 1.86 11 1.96 12 2.01
94 0.263 0.571 0.393- 12 1.84 37 2.05 35 2.25
95 0.075 0.426 0.393- 4 1.84 13 2.05 11 2.20
96 0.236 0.397 0.455- 6 1.84 35 1.99 4 2.01
97 0.097 0.592 0.333- 13 1.84 12 2.05 10 2.05
98 0.272 0.564 0.516- 35 1.89 14 1.94 33 2.27
99 0.069 0.432 0.515- 11 1.89 6 1.99 9 2.15
100 0.242 0.404 0.333- 37 1.84 4 2.05 2 2.05
101 0.097 0.592 0.215- 15 1.84 10 2.05
102 0.264 0.570 0.640- 33 1.86 16 1.89
103 0.077 0.424 0.640- 9 1.85 8 1.88
104 0.242 0.404 0.215- 39 1.84 2 2.05
105 0.102 0.931 0.575- 24 1.79 17 2.02 22 2.10
106 0.263 0.904 0.274- 18 1.84 47 2.05 45 2.05
107 0.075 0.759 0.274- 10 1.84 23 2.05 21 2.05
108 0.233 0.732 0.574- 16 1.79 41 2.00 14 2.07
109 0.103 0.932 0.455- 22 1.84 19 1.99 20 2.01
110 0.263 0.904 0.393- 20 1.84 45 2.05 43 2.23
111 0.075 0.759 0.393- 12 1.84 21 2.05 19 2.19
112 0.236 0.730 0.455- 14 1.85 43 1.97 12 2.01
113 0.097 0.926 0.333- 21 1.84 20 2.05 18 2.05
114 0.270 0.897 0.514- 43 1.88 22 1.96 41 2.20
115 0.068 0.764 0.515- 19 1.83 14 2.02 17 2.30
116 0.242 0.738 0.333- 45 1.84 12 2.05 10 2.05
117 0.097 0.926 0.215- 23 1.84 18 2.05
118 0.262 0.905 0.640- 24 1.86 41 1.89
119 0.074 0.759 0.640- 17 1.85 16 1.90
120 0.242 0.738 0.215- 47 1.84 10 2.05
121 0.436 0.263 0.575- 32 1.80 25 1.98 30 2.12
122 0.597 0.238 0.274- 26 1.84 55 2.05 53 2.05
123 0.408 0.092 0.274- 42 1.84 31 2.05 29 2.05
124 0.569 0.066 0.575- 48 1.79 49 1.99 46 2.11
125 0.436 0.265 0.455- 30 1.86 27 1.97 28 2.01
126 0.597 0.238 0.393- 28 1.84 53 2.05 51 2.25
127 0.408 0.092 0.393- 44 1.84 29 2.05 27 2.20
128 0.569 0.063 0.455- 46 1.85 51 1.98 44 2.01
129 0.430 0.259 0.333- 29 1.84 28 2.05 26 2.05
130 0.604 0.229 0.515- 51 1.88 30 1.95 49 2.26
131 0.402 0.099 0.515- 27 1.88 46 1.94 25 2.28
132 0.575 0.071 0.333- 53 1.84 44 2.05 42 2.05
133 0.430 0.259 0.215- 31 1.84 26 2.05
134 0.598 0.235 0.640- 49 1.84 32 1.91
135 0.407 0.094 0.640- 25 1.85 48 1.88
136 0.575 0.071 0.215- 55 1.84 42 2.05
137 0.436 0.598 0.579- 33 1.90 40 1.94 38 2.07
138 0.597 0.571 0.274- 34 1.84 63 2.05 61 2.05
139 0.408 0.426 0.274- 26 1.84 39 2.05 37 2.05
140 0.571 0.394 0.574- 32 1.78 57 2.03 30 2.07
141 0.438 0.599 0.456- 38 1.87 35 1.96 36 2.03
142 0.597 0.571 0.393- 36 1.84 61 2.05 59 2.22
143 0.408 0.426 0.393- 28 1.84 37 2.05 35 2.18
144 0.569 0.397 0.455- 30 1.85 59 1.99 28 2.01
145 0.430 0.592 0.333- 37 1.84 36 2.05 34 2.05
146 0.605 0.563 0.516- 59 1.88 38 1.95 57 2.26
147 0.403 0.432 0.516- 35 1.84 30 2.01 33 2.29
148 0.575 0.404 0.333- 61 1.84 28 2.05 26 2.05
149 0.430 0.592 0.215- 39 1.84 34 2.05
150 0.599 0.562 0.633- 57 1.76 40 1.94
151 0.408 0.425 0.640- 33 1.86 32 1.89
152 0.575 0.404 0.215- 63 1.84 26 2.05
153 0.434 0.934 0.575- 48 1.78 41 2.01 46 2.09
154 0.597 0.904 0.274- 42 1.84 71 2.05 69 2.05
155 0.408 0.759 0.274- 34 1.84 47 2.05 45 2.05
156 0.570 0.733 0.579- 40 1.87 65 1.91 38 2.12
157 0.437 0.932 0.455- 46 1.84 43 1.98 44 2.01
158 0.597 0.904 0.393- 44 1.84 69 2.05 67 2.23
159 0.408 0.759 0.393- 36 1.84 45 2.05 43 2.17
160 0.568 0.730 0.457- 38 1.91 67 1.94 36 2.04
161 0.430 0.926 0.333- 45 1.84 44 2.05 42 2.05
162 0.604 0.896 0.517- 67 1.93 65 2.04 46 2.04
163 0.402 0.765 0.515- 43 1.84 38 2.01 41 2.25
164 0.575 0.738 0.333- 69 1.84 36 2.05 34 2.05
165 0.430 0.926 0.215- 47 1.84 42 2.05
166 0.597 0.905 0.639- 65 1.83 48 1.90
167 0.400 0.762 0.632- 41 1.76 40 1.96
168 0.575 0.738 0.215- 71 1.84 34 2.05
169 0.770 0.263 0.575- 56 1.80 49 1.98 54 2.11
170 0.930 0.238 0.274- 50 1.84 7 2.05 5 2.05
171 0.742 0.092 0.274- 66 1.84 55 2.05 53 2.05
172 0.904 0.065 0.576- 72 1.79 1 1.99 70 2.14
173 0.771 0.265 0.455- 54 1.85 51 1.97 52 2.01
174 0.930 0.238 0.393- 52 1.84 5 2.05 3 2.24
175 0.742 0.092 0.393- 68 1.84 53 2.05 51 2.18
176 0.902 0.063 0.455- 70 1.86 3 1.97 68 2.01
177 0.763 0.259 0.333- 53 1.84 52 2.05 50 2.05
178 0.938 0.230 0.515- 3 1.88 54 1.94 1 2.29
179 0.736 0.098 0.516- 51 1.84 70 2.02 49 2.27
180 0.908 0.071 0.333- 5 1.84 68 2.05 66 2.05
181 0.763 0.259 0.215- 55 1.84 50 2.05
182 0.932 0.235 0.640- 1 1.84 56 1.91
183 0.740 0.093 0.640- 49 1.85 72 1.90
184 0.908 0.071 0.215- 7 1.84 66 2.05
185 0.772 0.597 0.578- 64 1.83 57 1.97 62 2.09
186 0.930 0.571 0.274- 58 1.84 15 2.05 13 2.05
187 0.742 0.426 0.274- 50 1.84 63 2.05 61 2.05
188 0.905 0.396 0.574- 56 1.80 9 1.99 54 2.09
189 0.771 0.599 0.456- 62 1.87 59 1.97 60 2.02
190 0.930 0.571 0.393- 60 1.84 13 2.05 11 2.19
191 0.742 0.426 0.393- 52 1.84 61 2.05 59 2.19
192 0.903 0.397 0.455- 54 1.85 11 1.98 52 2.01
193 0.763 0.592 0.333- 61 1.84 60 2.05 58 2.05
194 0.937 0.564 0.515- 11 1.86 62 1.96 9 2.30
195 0.737 0.432 0.515- 59 1.85 54 2.01 57 2.21
196 0.908 0.404 0.333- 13 1.84 52 2.05 50 2.05
197 0.763 0.592 0.215- 63 1.84 58 2.05
198 0.938 0.564 0.635- 9 1.82 64 1.86
199 0.744 0.423 0.640- 56 1.86 57 1.89
200 0.908 0.404 0.215- 15 1.84 50 2.05
201 0.770 0.932 0.575- 72 1.78 65 2.04 70 2.07
202 0.930 0.904 0.274- 66 1.84 23 2.05 21 2.05
203 0.742 0.759 0.274- 58 1.84 71 2.05 69 2.05
204 0.903 0.732 0.579- 64 1.84 17 1.95 62 2.12
205 0.770 0.931 0.455- 70 1.84 67 2.01 68 2.02
206 0.930 0.904 0.393- 68 1.84 21 2.05 19 2.25
207 0.742 0.759 0.393- 60 1.84 69 2.05 67 2.15
208 0.901 0.730 0.456- 62 1.87 19 1.97 60 2.02
209 0.763 0.926 0.333- 69 1.84 68 2.05 66 2.05
210 0.937 0.896 0.516- 19 1.89 70 1.94 17 2.26
211 0.735 0.765 0.516- 67 1.85 62 2.00 65 2.25
212 0.908 0.738 0.333- 21 1.84 60 2.05 58 2.05
213 0.763 0.926 0.215- 71 1.84 66 2.05
214 0.932 0.904 0.640- 17 1.84 72 1.90
215 0.740 0.765 0.638- 65 1.98 64 2.06
216 0.908 0.738 0.215- 23 1.84 58 2.05
217 0.520 0.683 0.707- 40 1.82 218 2.04
218 0.470 0.675 0.784- 220 1.76 221 1.82 219 1.85 217 2.04
219 0.406 0.558 0.783- 224 1.04 222 1.04 223 1.08 218 1.85
220 0.548 0.683 0.840- 227 1.03 225 1.06 226 1.09 218 1.76
221 0.391 0.780 0.785- 228 1.05 230 1.06 229 1.10 218 1.82
222 0.365 0.551 0.748- 219 1.04
223 0.454 0.496 0.783- 219 1.08
224 0.360 0.553 0.816- 219 1.04
225 0.599 0.625 0.838- 220 1.06
226 0.586 0.752 0.842- 220 1.09
227 0.510 0.677 0.876- 220 1.03
228 0.338 0.774 0.815- 221 1.05
229 0.430 0.848 0.792- 221 1.10
230 0.356 0.786 0.747- 221 1.06
231 0.683 0.742 0.685-
232 0.785 0.655 0.747-
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)
0.003711030 0.164134430 0.591786570
0.169192700 0.331551140 0.274009620
0.004157440 0.162619680 0.461216100
0.169192700 0.331551140 0.392791710
0.002526030 0.164884470 0.333400670
0.171015250 0.330979000 0.508504580
0.002526030 0.164884470 0.214618580
0.172305620 0.331086870 0.624189220
0.008933270 0.491471180 0.588247510
0.169192700 0.664884470 0.274009620
0.002607200 0.498596850 0.460318420
0.169192700 0.664884470 0.392791710
0.002526030 0.498217810 0.333400670
0.171976820 0.662038490 0.508609440
0.002526030 0.498217810 0.214618580
0.169048600 0.664397720 0.624252380
0.000934490 0.830218640 0.591836730
0.169192700 0.998217810 0.274009620
0.003952820 0.828046000 0.461605910
0.169192700 0.998217810 0.392791710
0.002526030 0.831551140 0.333400670
0.169607950 0.996442950 0.508370150
0.002526030 0.831551140 0.214618580
0.169144140 0.997216650 0.624382910
0.335544130 0.164784120 0.590795570
0.502526030 0.331551140 0.274009620
0.335416490 0.165402020 0.460347260
0.502526030 0.331551140 0.392791710
0.335859360 0.164884470 0.333400670
0.505563650 0.329089380 0.508529680
0.335859360 0.164884470 0.214618580
0.503460550 0.331687650 0.624159340
0.340114550 0.502034270 0.591645080
0.502526030 0.664884470 0.274009620
0.339626680 0.496425180 0.461526930
0.502526030 0.664884470 0.392791710
0.335859360 0.498217810 0.333400670
0.502510900 0.660961580 0.512750550
0.335859360 0.498217810 0.214618580
0.506204520 0.667245480 0.634255480
0.332078030 0.833782490 0.588042740
0.502526030 0.998217810 0.274009620
0.337875470 0.829080440 0.460535850
0.502526030 0.998217810 0.392791710
0.335859360 0.831551140 0.333400670
0.500808760 0.000242590 0.508345240
0.335859360 0.831551140 0.214618580
0.500594270 0.999501010 0.624315900
0.669608460 0.164694720 0.590989360
0.835859360 0.331551140 0.274009620
0.672208750 0.162176320 0.461252600
0.835859360 0.331551140 0.392791710
0.669192700 0.164884470 0.333400670
0.838650730 0.328896930 0.508409180
0.669192700 0.164884470 0.214618580
0.836969830 0.330457530 0.624490520
0.674367110 0.495650250 0.588772270
0.835859360 0.664884470 0.274009620
0.671336020 0.497586390 0.460891490
0.835859360 0.664884470 0.392791710
0.669192700 0.498217810 0.333400670
0.836980680 0.663705740 0.511217590
0.669192700 0.498217810 0.214618580
0.842358130 0.658210500 0.630630640
0.658956690 0.837243180 0.585363590
0.835859360 0.998217810 0.274009620
0.669908440 0.826237430 0.459949320
0.835859360 0.998217810 0.392791710
0.669192700 0.831551140 0.333400670
0.837695470 0.994328160 0.508471240
0.669192700 0.831551140 0.214618580
0.835741730 0.997846690 0.624177390
0.103722780 0.263672890 0.575508800
0.263226030 0.237517810 0.274009620
0.075159360 0.092251140 0.274009620
0.236802890 0.064846530 0.575174690
0.103997940 0.265136880 0.455239950
0.263226030 0.237517810 0.392791710
0.075159360 0.092251140 0.392791710
0.234962270 0.064441450 0.455016520
0.096559360 0.258917810 0.333400670
0.270872030 0.230217640 0.515850120
0.068919230 0.098499680 0.515837800
0.241826030 0.070851140 0.333400670
0.096559360 0.258917810 0.214618580
0.266061460 0.234630570 0.640144210
0.074415430 0.093578660 0.640428310
0.241826030 0.070851140 0.214618580
0.104647070 0.595725850 0.574613140
0.263226030 0.570851140 0.274009620
0.075159360 0.425584470 0.274009620
0.237790480 0.398224510 0.575045880
0.103497760 0.598058400 0.454792110
0.263226030 0.570851140 0.392791710
0.075159360 0.425584470 0.392791710
0.235903760 0.397191710 0.455057060
0.096559360 0.592251140 0.333400670
0.271519170 0.563642240 0.515793150
0.068970530 0.431965590 0.515431040
0.241826030 0.404184470 0.333400670
0.096559360 0.592251140 0.214618580
0.264303770 0.570397020 0.640355890
0.076761690 0.423686900 0.640156480
0.241826030 0.404184470 0.214618580
0.102247650 0.930511990 0.574966130
0.263226030 0.904184470 0.274009620
0.075159360 0.758917810 0.274009620
0.232652310 0.732294090 0.574009940
0.102867260 0.931903860 0.454971950
0.263226030 0.904184470 0.392791710
0.075159360 0.758917810 0.392791710
0.235503290 0.730366290 0.454896350
0.096559360 0.925584470 0.333400670
0.269872850 0.897262000 0.514302650
0.067947460 0.763742290 0.515477690
0.241826030 0.737517810 0.333400670
0.096559360 0.925584470 0.214618580
0.262360160 0.904512450 0.640396510
0.074318430 0.759398210 0.639996610
0.241826030 0.737517810 0.214618580
0.435710510 0.263421950 0.575497580
0.596559360 0.237517810 0.274009620
0.408492700 0.092251140 0.274009620
0.568926500 0.065853340 0.575323280
0.436409830 0.265099490 0.454875080
0.596559360 0.237517810 0.392791710
0.408492700 0.092251140 0.392791710
0.569123100 0.063491400 0.454997390
0.429892700 0.258917810 0.333400670
0.604002340 0.229137870 0.515417830
0.402057910 0.099267760 0.515122460
0.575159360 0.070851140 0.333400670
0.429892700 0.258917810 0.214618580
0.598177070 0.235107360 0.639765270
0.406798310 0.093836310 0.640214210
0.575159360 0.070851140 0.214618580
0.435851320 0.597503320 0.578610450
0.596559360 0.570851140 0.274009620
0.408492700 0.425584470 0.274009620
0.571228180 0.394423100 0.574002770
0.437543260 0.598803540 0.456308280
0.596559360 0.570851140 0.392791710
0.408492700 0.425584470 0.392791710
0.569165380 0.397080560 0.455066070
0.429892700 0.592251140 0.333400670
0.604609750 0.563478800 0.515721960
0.403254760 0.431850050 0.515811110
0.575159360 0.404184470 0.333400670
0.429892700 0.592251140 0.214618580
0.599274870 0.561960690 0.632864000
0.408273860 0.425400980 0.639996950
0.575159360 0.404184470 0.214618580
0.434363940 0.933954070 0.574540360
0.596559360 0.904184470 0.274009620
0.408492700 0.758917810 0.274009620
0.569625770 0.732830610 0.578520340
0.437129380 0.932040200 0.455134450
0.596559360 0.904184470 0.392791710
0.408492700 0.758917810 0.392791710
0.568143130 0.730025580 0.456728700
0.429892700 0.925584470 0.333400670
0.604064940 0.896316430 0.516645830
0.401694910 0.765450510 0.515403450
0.575159360 0.737517810 0.333400670
0.429892700 0.925584470 0.214618580
0.597105230 0.904893790 0.638717530
0.400205690 0.761547700 0.632382210
0.575159360 0.737517810 0.214618580
0.769547960 0.263125240 0.575124120
0.929892700 0.237517810 0.274009620
0.741826030 0.092251140 0.274009620
0.903770670 0.065251960 0.575607930
0.770620430 0.264662040 0.454923880
0.929892700 0.237517810 0.392791710
0.741826030 0.092251140 0.392791710
0.902451600 0.063445090 0.455141310
0.763226030 0.258917810 0.333400670
0.937558400 0.229872260 0.515427960
0.735604820 0.098095140 0.515722200
0.908492700 0.070851140 0.333400670
0.763226030 0.258917810 0.214618580
0.932403240 0.234697140 0.640347280
0.740442230 0.092938990 0.639759730
0.908492700 0.070851140 0.214618580
0.772311590 0.597313980 0.577979290
0.929892700 0.570851140 0.274009620
0.741826030 0.425584470 0.274009620
0.904736000 0.395578090 0.574473630
0.770523770 0.599469150 0.456089380
0.929892700 0.570851140 0.392791710
0.741826030 0.425584470 0.392791710
0.902661000 0.396969250 0.454894750
0.763226030 0.592251140 0.333400670
0.937301370 0.563732180 0.514811140
0.736719600 0.431646120 0.514785100
0.908492700 0.404184470 0.333400670
0.763226030 0.592251140 0.214618580
0.938080490 0.564128140 0.634797850
0.743869010 0.422933910 0.640249270
0.908492700 0.404184470 0.214618580
0.769525050 0.932297590 0.574510670
0.929892700 0.904184470 0.274009620
0.741826030 0.758917810 0.274009620
0.902896630 0.731703550 0.578755290
0.769788410 0.931276090 0.455065020
0.929892700 0.904184470 0.392791710
0.741826030 0.758917810 0.392791710
0.901212960 0.730346210 0.456006050
0.763226030 0.925584470 0.333400670
0.937011150 0.895939620 0.516271070
0.734617240 0.765283940 0.515677140
0.908492700 0.737517810 0.333400670
0.763226030 0.925584470 0.214618580
0.932085930 0.904323180 0.640164420
0.739628700 0.765291260 0.637825170
0.908492700 0.737517810 0.214618580
0.519631580 0.683478260 0.706738510
0.470268690 0.675333660 0.784224190
0.406179930 0.558177290 0.782664860
0.548489640 0.682959980 0.840334570
0.391302760 0.780481080 0.784582880
0.364708840 0.550935500 0.747688520
0.453650390 0.496477620 0.783466080
0.360077740 0.553173960 0.815811600
0.598599930 0.625098480 0.838372750
0.585585450 0.752010260 0.842019120
0.510411370 0.676946090 0.875877780
0.337976790 0.773728760 0.814680660
0.429884820 0.848266980 0.792282910
0.356292330 0.785544630 0.746801690
0.682735720 0.742449430 0.685171430
0.784718110 0.655242290 0.746559060
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
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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)
0.00371103 0.16413443 0.59178657
0.16919270 0.33155114 0.27400962
0.00415744 0.16261968 0.46121610
0.16919270 0.33155114 0.39279171
0.00252603 0.16488447 0.33340067
0.17101525 0.33097900 0.50850458
0.00252603 0.16488447 0.21461858
0.17230562 0.33108687 0.62418922
0.00893327 0.49147118 0.58824751
0.16919270 0.66488447 0.27400962
0.00260720 0.49859685 0.46031842
0.16919270 0.66488447 0.39279171
0.00252603 0.49821781 0.33340067
0.17197682 0.66203849 0.50860944
0.00252603 0.49821781 0.21461858
0.16904860 0.66439772 0.62425238
0.00093449 0.83021864 0.59183673
0.16919270 0.99821781 0.27400962
0.00395282 0.82804600 0.46160591
0.16919270 0.99821781 0.39279171
0.00252603 0.83155114 0.33340067
0.16960795 0.99644295 0.50837015
0.00252603 0.83155114 0.21461858
0.16914414 0.99721665 0.62438291
0.33554413 0.16478412 0.59079557
0.50252603 0.33155114 0.27400962
0.33541649 0.16540202 0.46034726
0.50252603 0.33155114 0.39279171
0.33585936 0.16488447 0.33340067
0.50556365 0.32908938 0.50852968
0.33585936 0.16488447 0.21461858
0.50346055 0.33168765 0.62415934
0.34011455 0.50203427 0.59164508
0.50252603 0.66488447 0.27400962
0.33962668 0.49642518 0.46152693
0.50252603 0.66488447 0.39279171
0.33585936 0.49821781 0.33340067
0.50251090 0.66096158 0.51275055
0.33585936 0.49821781 0.21461858
0.50620452 0.66724548 0.63425548
0.33207803 0.83378249 0.58804274
0.50252603 0.99821781 0.27400962
0.33787547 0.82908044 0.46053585
0.50252603 0.99821781 0.39279171
0.33585936 0.83155114 0.33340067
0.50080876 0.00024259 0.50834524
0.33585936 0.83155114 0.21461858
0.50059427 0.99950101 0.62431590
0.66960846 0.16469472 0.59098936
0.83585936 0.33155114 0.27400962
0.67220875 0.16217632 0.46125260
0.83585936 0.33155114 0.39279171
0.66919270 0.16488447 0.33340067
0.83865073 0.32889693 0.50840918
0.66919270 0.16488447 0.21461858
0.83696983 0.33045753 0.62449052
0.67436711 0.49565025 0.58877227
0.83585936 0.66488447 0.27400962
0.67133602 0.49758639 0.46089149
0.83585936 0.66488447 0.39279171
0.66919270 0.49821781 0.33340067
0.83698068 0.66370574 0.51121759
0.66919270 0.49821781 0.21461858
0.84235813 0.65821050 0.63063064
0.65895669 0.83724318 0.58536359
0.83585936 0.99821781 0.27400962
0.66990844 0.82623743 0.45994932
0.83585936 0.99821781 0.39279171
0.66919270 0.83155114 0.33340067
0.83769547 0.99432816 0.50847124
0.66919270 0.83155114 0.21461858
0.83574173 0.99784669 0.62417739
0.10372278 0.26367289 0.57550880
0.26322603 0.23751781 0.27400962
0.07515936 0.09225114 0.27400962
0.23680289 0.06484653 0.57517469
0.10399794 0.26513688 0.45523995
0.26322603 0.23751781 0.39279171
0.07515936 0.09225114 0.39279171
0.23496227 0.06444145 0.45501652
0.09655936 0.25891781 0.33340067
0.27087203 0.23021764 0.51585012
0.06891923 0.09849968 0.51583780
0.24182603 0.07085114 0.33340067
0.09655936 0.25891781 0.21461858
0.26606146 0.23463057 0.64014421
0.07441543 0.09357866 0.64042831
0.24182603 0.07085114 0.21461858
0.10464707 0.59572585 0.57461314
0.26322603 0.57085114 0.27400962
0.07515936 0.42558447 0.27400962
0.23779048 0.39822451 0.57504588
0.10349776 0.59805840 0.45479211
0.26322603 0.57085114 0.39279171
0.07515936 0.42558447 0.39279171
0.23590376 0.39719171 0.45505706
0.09655936 0.59225114 0.33340067
0.27151917 0.56364224 0.51579315
0.06897053 0.43196559 0.51543104
0.24182603 0.40418447 0.33340067
0.09655936 0.59225114 0.21461858
0.26430377 0.57039702 0.64035589
0.07676169 0.42368690 0.64015648
0.24182603 0.40418447 0.21461858
0.10224765 0.93051199 0.57496613
0.26322603 0.90418447 0.27400962
0.07515936 0.75891781 0.27400962
0.23265231 0.73229409 0.57400994
0.10286726 0.93190386 0.45497195
0.26322603 0.90418447 0.39279171
0.07515936 0.75891781 0.39279171
0.23550329 0.73036629 0.45489635
0.09655936 0.92558447 0.33340067
0.26987285 0.89726200 0.51430265
0.06794746 0.76374229 0.51547769
0.24182603 0.73751781 0.33340067
0.09655936 0.92558447 0.21461858
0.26236016 0.90451245 0.64039651
0.07431843 0.75939821 0.63999661
0.24182603 0.73751781 0.21461858
0.43571051 0.26342195 0.57549758
0.59655936 0.23751781 0.27400962
0.40849270 0.09225114 0.27400962
0.56892650 0.06585334 0.57532328
0.43640983 0.26509949 0.45487508
0.59655936 0.23751781 0.39279171
0.40849270 0.09225114 0.39279171
0.56912310 0.06349140 0.45499739
0.42989270 0.25891781 0.33340067
0.60400234 0.22913787 0.51541783
0.40205791 0.09926776 0.51512246
0.57515936 0.07085114 0.33340067
0.42989270 0.25891781 0.21461858
0.59817707 0.23510736 0.63976527
0.40679831 0.09383631 0.64021421
0.57515936 0.07085114 0.21461858
0.43585132 0.59750332 0.57861045
0.59655936 0.57085114 0.27400962
0.40849270 0.42558447 0.27400962
0.57122818 0.39442310 0.57400277
0.43754326 0.59880354 0.45630828
0.59655936 0.57085114 0.39279171
0.40849270 0.42558447 0.39279171
0.56916538 0.39708056 0.45506607
0.42989270 0.59225114 0.33340067
0.60460975 0.56347880 0.51572196
0.40325476 0.43185005 0.51581111
0.57515936 0.40418447 0.33340067
0.42989270 0.59225114 0.21461858
0.59927487 0.56196069 0.63286400
0.40827386 0.42540098 0.63999695
0.57515936 0.40418447 0.21461858
0.43436394 0.93395407 0.57454036
0.59655936 0.90418447 0.27400962
0.40849270 0.75891781 0.27400962
0.56962577 0.73283061 0.57852034
0.43712938 0.93204020 0.45513445
0.59655936 0.90418447 0.39279171
0.40849270 0.75891781 0.39279171
0.56814313 0.73002558 0.45672870
0.42989270 0.92558447 0.33340067
0.60406494 0.89631643 0.51664583
0.40169491 0.76545051 0.51540345
0.57515936 0.73751781 0.33340067
0.42989270 0.92558447 0.21461858
0.59710523 0.90489379 0.63871753
0.40020569 0.76154770 0.63238221
0.57515936 0.73751781 0.21461858
0.76954796 0.26312524 0.57512412
0.92989270 0.23751781 0.27400962
0.74182603 0.09225114 0.27400962
0.90377067 0.06525196 0.57560793
0.77062043 0.26466204 0.45492388
0.92989270 0.23751781 0.39279171
0.74182603 0.09225114 0.39279171
0.90245160 0.06344509 0.45514131
0.76322603 0.25891781 0.33340067
0.93755840 0.22987226 0.51542796
0.73560482 0.09809514 0.51572220
0.90849270 0.07085114 0.33340067
0.76322603 0.25891781 0.21461858
0.93240324 0.23469714 0.64034728
0.74044223 0.09293899 0.63975973
0.90849270 0.07085114 0.21461858
0.77231159 0.59731398 0.57797929
0.92989270 0.57085114 0.27400962
0.74182603 0.42558447 0.27400962
0.90473600 0.39557809 0.57447363
0.77052377 0.59946915 0.45608938
0.92989270 0.57085114 0.39279171
0.74182603 0.42558447 0.39279171
0.90266100 0.39696925 0.45489475
0.76322603 0.59225114 0.33340067
0.93730137 0.56373218 0.51481114
0.73671960 0.43164612 0.51478510
0.90849270 0.40418447 0.33340067
0.76322603 0.59225114 0.21461858
0.93808049 0.56412814 0.63479785
0.74386901 0.42293391 0.64024927
0.90849270 0.40418447 0.21461858
0.76952505 0.93229759 0.57451067
0.92989270 0.90418447 0.27400962
0.74182603 0.75891781 0.27400962
0.90289663 0.73170355 0.57875529
0.76978841 0.93127609 0.45506502
0.92989270 0.90418447 0.39279171
0.74182603 0.75891781 0.39279171
0.90121296 0.73034621 0.45600605
0.76322603 0.92558447 0.33340067
0.93701115 0.89593962 0.51627107
0.73461724 0.76528394 0.51567714
0.90849270 0.73751781 0.33340067
0.76322603 0.92558447 0.21461858
0.93208593 0.90432318 0.64016442
0.73962870 0.76529126 0.63782517
0.90849270 0.73751781 0.21461858
0.51963158 0.68347826 0.70673851
0.47026869 0.67533366 0.78422419
0.40617993 0.55817729 0.78266486
0.54848964 0.68295998 0.84033457
0.39130276 0.78048108 0.78458288
0.36470884 0.55093550 0.74768852
0.45365039 0.49647762 0.78346608
0.36007774 0.55317396 0.81581160
0.59859993 0.62509848 0.83837275
0.58558545 0.75201026 0.84201912
0.51041137 0.67694609 0.87587778
0.33797679 0.77372876 0.81468066
0.42988482 0.84826698 0.79228291
0.35629233 0.78554463 0.74680169
0.68273572 0.74244943 0.68517143
0.78471811 0.65524229 0.74655906
position of ions in cartesian coordinates (Angst):
0.05134336 2.27085564 14.65734609
2.34083853 4.58712275 6.78665931
0.05751960 2.24989856 11.42338192
2.34083853 4.58712275 9.72864936
0.03494848 2.28123270 8.25765446
2.36605413 4.57920700 12.59462110
0.03494848 2.28123270 5.31566440
2.38390684 4.58069942 15.45989363
0.12359483 6.79967088 14.56969080
2.34083853 9.19890270 6.78665931
0.03607150 6.89825694 11.40114821
2.34083853 9.19890270 9.72864936
0.03494848 6.89301280 8.25765446
2.37935778 9.15952760 12.59721827
0.03494848 6.89301280 5.31566440
2.33884486 9.19216835 15.46145798
0.01292899 11.48635716 14.65858846
2.34083853 13.81068280 6.78665931
0.05468861 11.45629795 11.43303671
2.34083853 13.81068280 9.72864936
0.03494848 11.50479275 8.25765446
2.34658365 13.78612700 12.59129154
0.03494848 11.50479275 5.31566440
2.34016669 13.79683141 15.46469094
4.64236712 2.27984433 14.63280105
6.95261848 4.58712275 6.78665931
4.64060118 2.28839318 11.40186252
6.95261848 4.58712275 9.72864936
4.64672844 2.28123270 8.25765446
6.99464499 4.55306346 12.59524277
4.64672844 2.28123270 5.31566440
6.96554789 4.58901141 15.45915357
4.70560044 6.94581482 14.65384168
6.95261848 9.19890270 6.78665931
4.69885059 6.86821115 11.43108054
6.95261848 9.19890270 9.72864936
4.64672844 6.89301280 8.25765446
6.95240916 9.14462819 12.69978511
4.64672844 6.89301280 5.31566440
7.00351164 9.23156808 15.70921436
4.59441245 11.53566424 14.56461906
6.95261848 13.81068280 6.78665931
4.67462201 11.47060977 11.40653351
6.95261848 13.81068280 9.72864936
4.64672844 11.50479275 8.25765446
6.92885947 0.00335632 12.59067457
4.64672844 11.50479275 5.31566440
6.92589193 13.82843630 15.46303124
9.26426071 2.27860745 14.63760083
11.56439844 4.58712275 6.78665931
9.30023661 2.24376453 11.42428595
11.56439844 4.58712275 9.72864936
9.25850853 2.28123270 8.25765446
11.60301799 4.55040085 12.59225823
9.25850853 2.28123270 5.31566440
11.57976217 4.57199228 15.46735622
9.33009825 6.85748973 14.58268803
11.56439844 9.19890270 6.78665931
9.28816209 6.88427689 11.41534199
11.56439844 9.19890270 9.72864936
9.25850853 6.89301280 8.25765446
11.57991228 9.18259457 12.66181682
9.25850853 6.89301280 5.31566440
11.65431113 9.10656606 15.61943447
9.11688985 11.58354406 14.49826198
11.56439844 13.81068280 6.78665931
9.26841104 11.43127576 11.39200636
11.56439844 13.81068280 9.72864936
9.25850853 11.50479275 8.25765446
11.58980164 13.75686817 12.59379533
9.25850853 11.50479275 5.31566440
11.56277099 13.80554822 15.45960063
1.43503993 3.64800408 14.25417894
3.64182162 3.28613966 6.78665931
1.03985530 1.27632589 6.78665931
3.27624850 0.89717379 14.24590371
1.43884686 3.66825888 11.27536487
3.64182162 3.28613966 9.72864936
1.03985530 1.27632589 9.72864936
3.25078289 0.89156937 11.26983097
1.33593158 3.58221593 8.25765446
3.74760663 3.18513932 12.77655514
0.95352098 1.36277656 12.77625000
3.34574535 0.98024961 8.25765446
1.33593158 3.58221593 5.31566440
3.68105076 3.24619371 15.85506619
1.02956278 1.29469258 15.86210276
3.34574535 0.98024961 5.31566440
1.44782779 8.24206968 14.23199527
3.64182162 7.89791961 6.78665931
1.03985530 5.88810584 6.78665931
3.28991214 5.50957149 14.24271335
1.43192670 8.27434130 11.26427279
3.64182162 7.89791961 9.72864936
1.03985530 5.88810584 9.72864936
3.26380873 5.49528235 11.27083506
1.33593158 8.19399589 8.25765446
3.75656003 7.79818203 12.77514411
0.95423073 5.97639081 12.76617538
3.34574535 5.59202957 8.25765446
1.33593158 8.19399589 5.31566440
3.65673252 7.89163671 15.86030907
1.06202408 5.86185232 15.85537009
3.34574535 5.59202957 5.31566440
1.41463100 12.87394976 14.24073811
3.64182162 12.50969957 6.78665931
1.03985530 10.49988593 6.78665931
3.21882381 10.13153772 14.21705523
1.42320352 12.89320675 11.26872706
3.64182162 12.50969957 9.72864936
1.03985530 10.49988593 9.72864936
3.25826809 10.10486595 11.26685460
1.33593158 12.80577584 8.25765446
3.73378264 12.41392484 12.73822746
0.94007621 10.56663425 12.76733081
3.34574535 10.20380966 8.25765446
1.33593158 12.80577584 5.31566440
3.62984202 12.51423728 15.86131514
1.02822075 10.50653243 15.85141044
3.34574535 10.20380966 5.31566440
6.02820305 3.64453224 14.25390104
8.25360158 3.28613966 6.78665931
5.65163539 1.27632589 6.78665931
7.87129156 0.91110335 14.24958399
6.03787838 3.66774158 11.26632779
8.25360158 3.28613966 9.72864936
5.65163539 1.27632589 9.72864936
7.87401159 0.87842511 11.26935716
5.94771167 3.58221593 8.25765446
8.35657773 3.17020034 12.76584820
5.56260788 1.37340321 12.75853248
7.95752530 0.98024961 8.25765446
5.94771167 3.58221593 5.31566440
8.27598314 3.25279026 15.84568062
5.62819293 1.29825725 15.85679994
7.95752530 0.98024961 5.31566440
6.03015120 8.26666158 14.33100048
8.25360158 7.89791961 6.78665931
5.65163539 5.88810584 6.78665931
7.90313609 5.45697769 14.21687765
6.05355977 8.28465057 11.30182523
8.25360158 7.89791961 9.72864936
5.65163539 5.88810584 9.72864936
7.87459655 5.49374455 11.27105822
5.94771167 8.19399589 8.25765446
8.36498146 7.79592078 12.77338088
5.57916671 5.97479227 12.77558894
7.95752530 5.59202957 8.25765446
5.94771167 8.19399589 5.31566440
8.29117158 7.77491721 15.67475024
5.64860767 5.88556719 15.85141886
7.95752530 5.59202957 5.31566440
6.00957279 12.92157210 14.23019265
8.25360158 12.50969957 6.78665931
5.65163539 10.49988593 6.78665931
7.88096620 10.13896065 14.32876864
6.04783360 12.89509306 11.27275185
8.25360158 12.50969957 9.72864936
5.65163539 10.49988593 9.72864936
7.86045337 10.10015211 11.31223817
5.94771167 12.80577584 8.25765446
8.35744383 12.40084256 12.79626325
5.55758566 10.59026806 12.76549203
7.95752530 10.20380966 8.25765446
5.94771167 12.80577584 5.31566440
8.26115387 12.51951325 15.81973023
5.53698179 10.53627136 15.66281728
7.95752530 10.20380966 5.31566440
10.64695767 3.64042716 14.24465120
12.86538167 3.28613966 6.78665931
10.26341535 1.27632589 6.78665931
12.50397450 0.90278305 14.25663419
10.66179566 3.66168931 11.26753646
12.86538167 3.28613966 9.72864936
10.26341535 1.27632589 9.72864936
12.48572472 0.87778439 11.27292176
10.55949162 3.58221593 8.25765446
12.97143923 3.18036087 12.76609910
10.17734279 1.35717961 12.77338682
12.56930539 0.98024961 8.25765446
10.55949162 3.58221593 5.31566440
12.90011584 3.24711473 15.86009582
10.24427000 1.28584253 15.84554340
12.56930539 0.98024961 5.31566440
10.68519343 8.26404200 14.31536794
12.86538167 7.89791961 6.78665931
10.26341535 5.88810584 6.78665931
12.51733017 5.47295737 14.22853989
10.66045834 8.29385951 11.29640352
12.86538167 7.89791961 9.72864936
10.26341535 5.88810584 9.72864936
12.48862184 5.49220454 11.26681497
10.55949162 8.19399589 8.25765446
12.96788314 7.79942638 12.75082172
10.19276615 5.97197083 12.75017677
12.56930539 5.59202957 8.25765446
10.55949162 8.19399589 5.31566440
12.97866253 7.80490462 15.72264776
10.29168067 5.85143444 15.85766831
12.56930539 5.59202957 5.31566440
10.64664071 12.89865414 14.22945729
12.86538167 12.50969957 6.78665931
10.26341535 10.49988593 6.78665931
12.49188186 10.12336739 14.33458787
10.65028438 12.88452134 11.27103221
12.86538167 12.50969957 9.72864936
10.26341535 10.49988593 9.72864936
12.46858771 10.10458813 11.29433961
10.55949162 12.80577584 8.25765446
12.96386784 12.39562926 12.78698121
10.16367929 10.58796351 12.77227078
12.56930539 10.20380966 8.25765446
10.55949162 12.80577584 5.31566440
12.89572575 12.51161867 15.85556675
10.23301454 10.58806478 15.79762830
12.56930539 10.20380966 5.31566440
7.18927958 9.45615411 17.50447115
6.50632722 9.34347080 19.42363337
5.61963743 7.72257259 19.38501195
7.58854066 9.44898353 20.81337302
5.41380673 10.79822111 19.43251739
5.04587080 7.62237996 18.51871936
6.27640739 6.86893668 19.40485653
4.98179796 7.65334982 20.20598908
8.28183356 8.64845000 20.76478274
8.10177380 10.40431763 20.85509588
7.06171484 9.36577932 21.69370582
4.67602380 10.70480046 20.17797800
5.94760265 11.73606208 19.62323142
4.92942552 10.86827704 18.49675439
9.44588082 10.27204030 16.97029857
10.85684186 9.06549986 18.49074494
--------------------------------------------------------------------------------------------------------
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 801761. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 35372. 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 1408
Maximum index for augmentation-charges 1773 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.106
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) : 0.2446250E+05 (-0.7791537E+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 = 632268.99870434
-Hartree energ DENC = -792908.61843490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.44405086
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = 0.01122443
eigenvalues EBANDS = -6211.14258987
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24462.50261035 eV
energy without entropy = 24462.49138592 energy(sigma->0) = 24462.49886888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2439
total energy-change (2. order) :-0.2220287E+05 (-0.2122508E+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 = 632268.99870434
-Hartree energ DENC = -792908.61843490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.44405086
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.02287413
eigenvalues EBANDS = -28413.97693896
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2259.63416270 eV
energy without entropy = 2259.65703683 energy(sigma->0) = 2259.64178741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2565
total energy-change (2. order) :-0.4384578E+04 (-0.4339057E+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 = 632268.99870434
-Hartree energ DENC = -792908.61843490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.44405086
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.04414573
eigenvalues EBANDS = -32798.53353096
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2124.94370090 eV
energy without entropy = -2124.89955516 energy(sigma->0) = -2124.92898565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3141
total energy-change (2. order) :-0.4310907E+03 (-0.4304083E+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 = 632268.99870434
-Hartree energ DENC = -792908.61843490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.44405086
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.03615272
eigenvalues EBANDS = -33229.63224087
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2556.03441781 eV
energy without entropy = -2555.99826508 energy(sigma->0) = -2556.02236690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) :-0.5924329E+02 (-0.5922849E+02)
number of electron 1767.0001613 magnetization
augmentation part 360.2923507 magnetization
Broyden mixing:
rms(total) = 0.19034E+02 rms(broyden)= 0.19031E+02
rms(prec ) = 0.19846E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -792908.61843490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.44405086
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.03734966
eigenvalues EBANDS = -33288.87432961
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2615.27770348 eV
energy without entropy = -2615.24035382 energy(sigma->0) = -2615.26525359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3051
total energy-change (2. order) : 0.6133881E+03 (-0.4333935E+03)
number of electron 1767.0000717 magnetization
augmentation part 376.1017103 magnetization
Broyden mixing:
rms(total) = 0.86671E+01 rms(broyden)= 0.86572E+01
rms(prec ) = 0.90423E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7674
0.7674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -793085.33759503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8604.08741248
PAW double counting = 163895.85756195 -162998.63720984
entropy T*S EENTRO = 0.06768078
eigenvalues EBANDS = -32306.74857992
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001.88964776 eV
energy without entropy = -2001.95732854 energy(sigma->0) = -2001.91220802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3006
total energy-change (2. order) : 0.1106021E+02 (-0.1170215E+03)
number of electron 1767.0001121 magnetization
augmentation part 343.5081192 magnetization
Broyden mixing:
rms(total) = 0.52076E+01 rms(broyden)= 0.52061E+01
rms(prec ) = 0.53755E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1151
1.6193 0.6108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -793743.79330237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8580.66633598
PAW double counting = 174305.45579894 -173371.74500582
entropy T*S EENTRO = 0.04697799
eigenvalues EBANDS = -31650.28132567
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1990.82943913 eV
energy without entropy = -1990.87641712 energy(sigma->0) = -1990.84509846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3204
total energy-change (2. order) : 0.2782136E+02 (-0.1979436E+02)
number of electron 1767.0000948 magnetization
augmentation part 351.7995984 magnetization
Broyden mixing:
rms(total) = 0.22614E+01 rms(broyden)= 0.22604E+01
rms(prec ) = 0.23656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2078
2.1092 0.9792 0.5348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -793665.98294923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8574.56978229
PAW double counting = 189838.69389607 -188780.55014052
entropy T*S EENTRO = 0.08233183
eigenvalues EBANDS = -31818.64207786
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1963.00807560 eV
energy without entropy = -1963.09040742 energy(sigma->0) = -1963.03551954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) :-0.9330977E+00 (-0.5604535E+01)
number of electron 1767.0000996 magnetization
augmentation part 347.3278752 magnetization
Broyden mixing:
rms(total) = 0.13096E+01 rms(broyden)= 0.13093E+01
rms(prec ) = 0.13937E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0866
2.0865 1.1453 0.5573 0.5573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -794085.62222103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8577.30921541
PAW double counting = 198310.06144869 -197120.70098795
entropy T*S EENTRO = 0.05964749
eigenvalues EBANDS = -31533.86935774
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1963.94117331 eV
energy without entropy = -1964.00082080 energy(sigma->0) = -1963.96105581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.1740298E+01 (-0.1139340E+01)
number of electron 1767.0001015 magnetization
augmentation part 345.5245561 magnetization
Broyden mixing:
rms(total) = 0.58729E+00 rms(broyden)= 0.58691E+00
rms(prec ) = 0.61554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1582
2.1814 1.5992 0.8847 0.5629 0.5629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -794333.10559237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8580.95715514
PAW double counting = 199200.89462764 -197958.82829086
entropy T*S EENTRO = 0.03588381
eigenvalues EBANDS = -31340.97574088
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.20087571 eV
energy without entropy = -1962.23675952 energy(sigma->0) = -1962.21283698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2934
total energy-change (2. order) : 0.3747242E-01 (-0.3493843E+00)
number of electron 1767.0001026 magnetization
augmentation part 344.8414484 magnetization
Broyden mixing:
rms(total) = 0.28004E+00 rms(broyden)= 0.27978E+00
rms(prec ) = 0.30246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
2.4756 1.8041 0.9028 0.6555 0.6555 0.5216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -794530.03857991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8587.22977217
PAW double counting = 200468.76178500 -199156.13989642
entropy T*S EENTRO = 0.04247514
eigenvalues EBANDS = -31220.84004107
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.16340329 eV
energy without entropy = -1962.20587843 energy(sigma->0) = -1962.17756167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3060
total energy-change (2. order) : 0.9126353E-01 (-0.7432915E-01)
number of electron 1767.0001021 magnetization
augmentation part 344.7732923 magnetization
Broyden mixing:
rms(total) = 0.15330E+00 rms(broyden)= 0.15321E+00
rms(prec ) = 0.17314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1365
2.6926 1.6075 1.1481 0.7080 0.7080 0.5791 0.5123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -794671.08119309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8590.43580246
PAW double counting = 201295.99407436 -199943.69835790
entropy T*S EENTRO = 0.07565985
eigenvalues EBANDS = -31122.61920726
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.07213976 eV
energy without entropy = -1962.14779961 energy(sigma->0) = -1962.09735971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3186
total energy-change (2. order) :-0.3276979E-01 (-0.3944448E-01)
number of electron 1767.0001017 magnetization
augmentation part 345.1272844 magnetization
Broyden mixing:
rms(total) = 0.35526E+00 rms(broyden)= 0.35517E+00
rms(prec ) = 0.43450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0344
2.7039 1.7405 1.0765 0.7188 0.7188 0.5168 0.5533 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -794717.16509298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8590.92185675
PAW double counting = 201625.24671890 -200263.40244365
entropy T*S EENTRO = 0.07486797
eigenvalues EBANDS = -31086.60189836
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.10490955 eV
energy without entropy = -1962.17977752 energy(sigma->0) = -1962.12986554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3150
total energy-change (2. order) : 0.3854986E-01 (-0.1392324E+00)
number of electron 1767.0001020 magnetization
augmentation part 344.7561916 magnetization
Broyden mixing:
rms(total) = 0.82891E-01 rms(broyden)= 0.82725E-01
rms(prec ) = 0.10118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0298
2.6832 1.6789 1.1960 0.9146 0.7481 0.7481 0.5345 0.5345 0.2301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -794766.08090987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.33769971
PAW double counting = 201621.93032203 -200256.29851240
entropy T*S EENTRO = 0.05258406
eigenvalues EBANDS = -31041.82862503
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.06635969 eV
energy without entropy = -1962.11894374 energy(sigma->0) = -1962.08388771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3006
total energy-change (2. order) : 0.4411720E-02 (-0.7877278E-02)
number of electron 1767.0001019 magnetization
augmentation part 344.6904329 magnetization
Broyden mixing:
rms(total) = 0.61064E-01 rms(broyden)= 0.61028E-01
rms(prec ) = 0.79591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0374
2.6577 1.6875 1.6875 1.0940 0.6945 0.6945 0.6165 0.5013 0.5013 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -794813.05189714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.33672232
PAW double counting = 201600.98451553 -200232.61116674
entropy T*S EENTRO = 0.04953276
eigenvalues EBANDS = -30997.59073651
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.06194797 eV
energy without entropy = -1962.11148073 energy(sigma->0) = -1962.07845889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2961
total energy-change (2. order) : 0.7508310E-02 (-0.1723809E-02)
number of electron 1767.0001019 magnetization
augmentation part 344.6788319 magnetization
Broyden mixing:
rms(total) = 0.50304E-01 rms(broyden)= 0.50297E-01
rms(prec ) = 0.68722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0562
2.7856 1.8165 1.8165 0.8980 0.8980 0.7333 0.7333 0.6744 0.5131 0.5131
0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -794856.46515519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.44266324
PAW double counting = 201581.65235646 -200211.13631800
entropy T*S EENTRO = 0.05476891
eigenvalues EBANDS = -30956.42383689
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.05443966 eV
energy without entropy = -1962.10920856 energy(sigma->0) = -1962.07269596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3132
total energy-change (2. order) : 0.1442843E-01 (-0.9608369E-03)
number of electron 1767.0001019 magnetization
augmentation part 344.6902451 magnetization
Broyden mixing:
rms(total) = 0.58799E-01 rms(broyden)= 0.58793E-01
rms(prec ) = 0.78318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0776
2.7000 2.3471 1.6467 1.0695 1.0006 1.0006 0.6719 0.6719 0.5690 0.5080
0.5080 0.2373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -794898.57056775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.62776684
PAW double counting = 201603.32945024 -200230.68275979
entropy T*S EENTRO = 0.07175549
eigenvalues EBANDS = -30916.63673807
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.04001123 eV
energy without entropy = -1962.11176672 energy(sigma->0) = -1962.06392973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3258
total energy-change (2. order) : 0.1608674E-01 (-0.4917522E-02)
number of electron 1767.0001019 magnetization
augmentation part 344.7023505 magnetization
Broyden mixing:
rms(total) = 0.37092E-01 rms(broyden)= 0.37062E-01
rms(prec ) = 0.44260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0394
2.7009 2.4652 1.6063 1.1165 1.0091 1.0091 0.6795 0.6795 0.5629 0.5108
0.5108 0.4240 0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -794935.20993093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.71883515
PAW double counting = 201553.28887706 -200179.78199023
entropy T*S EENTRO = 0.06909329
eigenvalues EBANDS = -30880.92989064
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.02392449 eV
energy without entropy = -1962.09301778 energy(sigma->0) = -1962.04695559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2835
total energy-change (2. order) :-0.2211971E-02 (-0.6238743E-03)
number of electron 1767.0001020 magnetization
augmentation part 344.7113574 magnetization
Broyden mixing:
rms(total) = 0.59681E-01 rms(broyden)= 0.59673E-01
rms(prec ) = 0.71444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0457
2.8749 2.3962 1.5511 1.0798 1.0798 0.7844 0.7844 0.8642 0.6708 0.6708
0.6120 0.5168 0.5168 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -794951.96334645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.76641330
PAW double counting = 201547.36329781 -200173.54239729
entropy T*S EENTRO = 0.06622276
eigenvalues EBANDS = -30864.53740840
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.02613646 eV
energy without entropy = -1962.09235922 energy(sigma->0) = -1962.04821071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3060
total energy-change (2. order) :-0.8492653E-03 (-0.4076475E-03)
number of electron 1767.0001019 magnetization
augmentation part 344.6842282 magnetization
Broyden mixing:
rms(total) = 0.13353E-01 rms(broyden)= 0.13328E-01
rms(prec ) = 0.18665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1439
3.4122 2.6851 1.7948 1.7948 0.9928 0.9928 0.9536 0.8334 0.6873 0.6873
0.5570 0.5385 0.4959 0.4959 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -794985.54215552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.87799120
PAW double counting = 201553.47230754 -200179.13858085
entropy T*S EENTRO = 0.07025361
eigenvalues EBANDS = -30831.58788353
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.02698572 eV
energy without entropy = -1962.09723934 energy(sigma->0) = -1962.05040360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2826
total energy-change (2. order) :-0.5420927E-02 (-0.5014726E-03)
number of electron 1767.0001019 magnetization
augmentation part 344.6855442 magnetization
Broyden mixing:
rms(total) = 0.14676E-01 rms(broyden)= 0.14669E-01
rms(prec ) = 0.18508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
4.4175 2.7595 1.9045 1.8103 0.9145 0.9145 0.9484 0.9484 0.7034 0.7034
0.6543 0.6543 0.4968 0.4968 0.4950 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -795027.15073148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.93005199
PAW double counting = 201536.41489532 -200162.30772728
entropy T*S EENTRO = 0.06764569
eigenvalues EBANDS = -30789.80762271
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.03240665 eV
energy without entropy = -1962.10005234 energy(sigma->0) = -1962.05495522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2898
total energy-change (2. order) :-0.2557481E-02 (-0.1429332E-03)
number of electron 1767.0001019 magnetization
augmentation part 344.6797282 magnetization
Broyden mixing:
rms(total) = 0.97673E-02 rms(broyden)= 0.97642E-02
rms(prec ) = 0.11466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1827
4.7570 2.7636 2.0314 1.6560 0.9423 0.9423 1.0079 1.0079 0.6861 0.6861
0.7449 0.2374 0.5741 0.5741 0.5244 0.4850 0.4850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -795041.30811223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.91716607
PAW double counting = 201533.97163806 -200160.21295576
entropy T*S EENTRO = 0.06895931
eigenvalues EBANDS = -30775.29274141
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.03496413 eV
energy without entropy = -1962.10392345 energy(sigma->0) = -1962.05795057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2889
total energy-change (2. order) :-0.1964893E-02 (-0.4682827E-04)
number of electron 1767.0001019 magnetization
augmentation part 344.6931462 magnetization
Broyden mixing:
rms(total) = 0.13479E-01 rms(broyden)= 0.13477E-01
rms(prec ) = 0.18219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1716
4.7921 2.7938 1.9908 1.6019 1.0454 1.0454 1.0981 1.0981 0.7082 0.7082
0.6315 0.6315 0.2374 0.6615 0.5870 0.5069 0.4997 0.4513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -795046.66834016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.89859439
PAW double counting = 201535.07921775 -200161.59085381
entropy T*S EENTRO = 0.06732706
eigenvalues EBANDS = -30769.64395607
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.03692903 eV
energy without entropy = -1962.10425609 energy(sigma->0) = -1962.05937138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2601
total energy-change (2. order) :-0.2409517E-02 (-0.4276777E-04)
number of electron 1767.0001019 magnetization
augmentation part 344.6934709 magnetization
Broyden mixing:
rms(total) = 0.15017E-01 rms(broyden)= 0.15017E-01
rms(prec ) = 0.18899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2284
5.4787 2.8718 2.1023 1.4305 1.3616 1.3616 1.0214 1.0214 0.8911 0.8911
0.6798 0.6798 0.6998 0.2374 0.5710 0.5710 0.4878 0.4878 0.4928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -795050.57854038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.87367746
PAW double counting = 201534.86440518 -200161.69985715
entropy T*S EENTRO = 0.06795477
eigenvalues EBANDS = -30765.38806024
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.03933854 eV
energy without entropy = -1962.10729331 energy(sigma->0) = -1962.06199013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.3093960E-02 (-0.3611152E-04)
number of electron 1767.0001019 magnetization
augmentation part 344.6870703 magnetization
Broyden mixing:
rms(total) = 0.70277E-02 rms(broyden)= 0.70233E-02
rms(prec ) = 0.77160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
6.0666 2.8848 2.4164 1.5780 1.5780 1.0250 1.0250 1.0319 1.0319 0.8079
0.8079 0.6734 0.6734 0.7155 0.2374 0.6135 0.5350 0.5102 0.4782 0.4782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -795059.57762101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.85823175
PAW double counting = 201536.04496816 -200163.21708935
entropy T*S EENTRO = 0.06978841
eigenvalues EBANDS = -30756.04179228
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.04243250 eV
energy without entropy = -1962.11222092 energy(sigma->0) = -1962.06569531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2484
total energy-change (2. order) :-0.1347571E-02 (-0.2356032E-04)
number of electron 1767.0001019 magnetization
augmentation part 344.6832985 magnetization
Broyden mixing:
rms(total) = 0.64409E-02 rms(broyden)= 0.64369E-02
rms(prec ) = 0.81454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2648
6.3410 2.9197 2.4837 1.6784 1.6784 1.0922 1.0922 1.0026 1.0026 0.8751
0.8751 0.7697 0.6769 0.6769 0.2374 0.5834 0.5834 0.5277 0.4959 0.4959
0.4727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -795063.16991735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.85963954
PAW double counting = 201539.42570207 -200166.59165886
entropy T*S EENTRO = 0.07088506
eigenvalues EBANDS = -30752.45951236
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.04378007 eV
energy without entropy = -1962.11466514 energy(sigma->0) = -1962.06740843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2412
total energy-change (2. order) :-0.9176009E-03 (-0.8720077E-05)
number of electron 1767.0001019 magnetization
augmentation part 344.6811969 magnetization
Broyden mixing:
rms(total) = 0.63294E-02 rms(broyden)= 0.63290E-02
rms(prec ) = 0.81885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3058
6.7359 3.0309 2.5698 2.2398 1.5610 1.2344 1.2344 1.0219 1.0219 1.0469
0.8490 0.8490 0.6756 0.6756 0.2374 0.6206 0.6206 0.5527 0.4790 0.4790
0.5101 0.4830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -795064.70322404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.86117821
PAW double counting = 201539.80199533 -200166.89640853
entropy T*S EENTRO = 0.07090758
eigenvalues EBANDS = -30751.00022805
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.04469768 eV
energy without entropy = -1962.11560526 energy(sigma->0) = -1962.06833354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) :-0.1062417E-02 (-0.9238685E-05)
number of electron 1767.0001019 magnetization
augmentation part 344.6806050 magnetization
Broyden mixing:
rms(total) = 0.45440E-02 rms(broyden)= 0.45435E-02
rms(prec ) = 0.56598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
7.2274 3.5539 2.8192 2.2668 1.5781 1.2770 1.2770 1.0613 1.0613 1.0325
0.8187 0.8187 0.8827 0.6674 0.6674 0.2374 0.6228 0.6228 0.5515 0.5163
0.4819 0.4819 0.4617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -795066.12436533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.86547803
PAW double counting = 201539.87151584 -200166.82977492
entropy T*S EENTRO = 0.07043510
eigenvalues EBANDS = -30749.72013062
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.04576009 eV
energy without entropy = -1962.11619519 energy(sigma->0) = -1962.06923846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1917
total energy-change (2. order) :-0.5152714E-03 (-0.3133290E-05)
number of electron 1767.0001019 magnetization
augmentation part 344.6830541 magnetization
Broyden mixing:
rms(total) = 0.16548E-02 rms(broyden)= 0.16530E-02
rms(prec ) = 0.18819E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
7.4395 3.8357 2.7799 2.2852 1.4803 1.2874 1.2874 1.0784 1.0784 1.1354
0.9800 0.8843 0.8843 0.6692 0.6692 0.2374 0.6385 0.6385 0.5704 0.5704
0.5102 0.4824 0.4824 0.4572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -795066.63042665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.86680516
PAW double counting = 201540.33213008 -200167.25195928
entropy T*S EENTRO = 0.06989023
eigenvalues EBANDS = -30749.25379673
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.04627536 eV
energy without entropy = -1962.11616559 energy(sigma->0) = -1962.06957211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1710
total energy-change (2. order) :-0.2441920E-03 (-0.1611821E-05)
number of electron 1767.0001019 magnetization
augmentation part 344.6845788 magnetization
Broyden mixing:
rms(total) = 0.12994E-02 rms(broyden)= 0.12981E-02
rms(prec ) = 0.16502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3536
7.6008 4.0220 2.7103 2.3558 1.4886 1.4886 1.3154 1.3154 1.0393 1.0393
0.9255 0.9255 0.8040 0.8040 0.6729 0.6729 0.7465 0.2374 0.5983 0.5983
0.5341 0.5246 0.4784 0.4784 0.4627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -795066.70704166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.86684458
PAW double counting = 201539.74620132 -200166.67676949
entropy T*S EENTRO = 0.06962085
eigenvalues EBANDS = -30749.16645696
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.04651956 eV
energy without entropy = -1962.11614040 energy(sigma->0) = -1962.06972650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1692
total energy-change (2. order) :-0.2058398E-03 (-0.1185782E-05)
number of electron 1767.0001019 magnetization
augmentation part 344.6852066 magnetization
Broyden mixing:
rms(total) = 0.22931E-02 rms(broyden)= 0.22929E-02
rms(prec ) = 0.28507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3975
7.9603 4.4599 2.8093 2.2209 2.2209 1.7468 1.3429 1.3429 1.0479 1.0479
0.9533 0.9533 0.8496 0.8496 0.6730 0.6730 0.2374 0.7078 0.5885 0.5885
0.5643 0.5643 0.5074 0.4837 0.4837 0.4577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -795066.76317352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.86665551
PAW double counting = 201539.07522850 -200166.00519307
entropy T*S EENTRO = 0.06950997
eigenvalues EBANDS = -30749.11083461
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.04672540 eV
energy without entropy = -1962.11623537 energy(sigma->0) = -1962.06989539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1665
total energy-change (2. order) :-0.1744770E-03 (-0.9337855E-06)
number of electron 1767.0001019 magnetization
augmentation part 344.6848087 magnetization
Broyden mixing:
rms(total) = 0.13142E-02 rms(broyden)= 0.13141E-02
rms(prec ) = 0.15900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4214
8.3009 4.9657 2.6150 2.5196 2.5196 1.5655 1.3636 1.3636 1.0547 1.0547
1.1161 0.8876 0.8876 0.8360 0.7549 0.7549 0.6714 0.6714 0.2374 0.6018
0.6018 0.5517 0.5517 0.5094 0.4810 0.4810 0.4586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -795066.90393486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.86730795
PAW double counting = 201539.20974711 -200166.11421301
entropy T*S EENTRO = 0.06966428
eigenvalues EBANDS = -30748.99655316
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.04689987 eV
energy without entropy = -1962.11656415 energy(sigma->0) = -1962.07012130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1557
total energy-change (2. order) :-0.5813444E-04 (-0.4089074E-06)
number of electron 1767.0001019 magnetization
augmentation part 344.6841467 magnetization
Broyden mixing:
rms(total) = 0.22533E-03 rms(broyden)= 0.22350E-03
rms(prec ) = 0.27195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4107
8.4097 5.0883 2.6978 2.6978 2.2811 1.3761 1.3761 1.3432 1.3432 1.0484
1.0484 0.9451 0.9451 0.9479 0.7770 0.7770 0.6726 0.6726 0.2374 0.6210
0.6210 0.5645 0.5645 0.5117 0.5117 0.4813 0.4813 0.4580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -795066.97159892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.86629933
PAW double counting = 201539.13091162 -200166.03936308
entropy T*S EENTRO = 0.06983685
eigenvalues EBANDS = -30748.92412562
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.04695801 eV
energy without entropy = -1962.11679486 energy(sigma->0) = -1962.07023696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1350
total energy-change (2. order) :-0.2220413E-04 (-0.2516790E-06)
number of electron 1767.0001019 magnetization
augmentation part 344.6841969 magnetization
Broyden mixing:
rms(total) = 0.17506E-03 rms(broyden)= 0.17492E-03
rms(prec ) = 0.20725E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4205
8.4850 5.3443 2.7370 2.7370 2.3200 1.3723 1.3723 1.4919 1.4919 1.0477
1.0477 1.0494 1.0494 0.8481 0.8481 0.8655 0.2374 0.6697 0.6697 0.6634
0.6634 0.6027 0.6027 0.5329 0.5329 0.4812 0.4812 0.4926 0.4566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -795066.98184220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.86587032
PAW double counting = 201539.08262026 -200165.99363908
entropy T*S EENTRO = 0.06981718
eigenvalues EBANDS = -30748.91088852
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.04698021 eV
energy without entropy = -1962.11679739 energy(sigma->0) = -1962.07025261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1467
total energy-change (2. order) :-0.2768997E-04 (-0.2141209E-06)
number of electron 1767.0001019 magnetization
augmentation part 344.6839985 magnetization
Broyden mixing:
rms(total) = 0.38730E-03 rms(broyden)= 0.38722E-03
rms(prec ) = 0.47001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4492
8.6543 5.7241 3.1355 2.6962 2.3454 1.3840 1.3840 1.5411 1.5411 1.3457
1.0471 1.0471 1.1643 0.9203 0.9203 0.7941 0.7941 0.2374 0.6716 0.6716
0.6670 0.6041 0.6041 0.6168 0.5592 0.5106 0.4819 0.4819 0.4733 0.4568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 632268.99870434
-Hartree energ DENC = -795067.00109509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.86572344
PAW double counting = 201539.18232388 -200166.09385408
entropy T*S EENTRO = 0.06985733
eigenvalues EBANDS = -30748.89104519
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.04700790 eV
energy without entropy = -1962.11686523 energy(sigma->0) = -1962.07029368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------