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 2024.06.27 00:41:14
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 0.75 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Ti_sv 26Sep2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 N 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 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
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 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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
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 N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.999 0.163 0.593- 87 1.83 182 1.84 73 1.99 172 1.99 83 2.26 178 2.29 3 3.23 24 3.35
56 3.35 72 3.37 8 3.37
2 0.165 0.330 0.276- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.998 0.164 0.463- 178 1.85 83 1.88 176 1.98 77 1.98 174 2.20 79 2.22 5 3.17 1 3.23
54 3.45 22 3.45
4 0.165 0.330 0.394- 78 1.84 95 1.84 77 2.02 96 2.02 100 2.05 81 2.05 6 2.87 2 2.94
5 0.999 0.163 0.335- 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 0.166 0.331 0.510- 96 1.84 77 1.85 99 1.97 82 1.99 92 2.11 73 2.13 4 2.87 8 2.87
27 3.46 35 3.47 11 3.47
7 0.999 0.163 0.216- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.167 0.330 0.626- 92 1.78 73 1.79 103 1.89 86 1.91 6 2.87 9 3.34 25 3.35 1 3.37
33 3.40
9 0.000 0.494 0.591- 198 1.82 103 1.86 89 1.99 188 1.99 99 2.22 194 2.27 11 3.19 8 3.34
16 3.37 56 3.37 64 3.41
10 0.165 0.663 0.276- 90 1.84 107 1.84 101 2.05 120 2.05 97 2.05 116 2.05 12 2.94
11 0.998 0.497 0.463- 194 1.85 99 1.88 93 1.97 192 1.98 190 2.20 95 2.22 13 3.16 9 3.19
14 3.46 54 3.47 6 3.47
12 0.165 0.663 0.394- 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 0.999 0.496 0.335- 97 1.84 196 1.84 190 2.05 95 2.05 186 2.05 91 2.05 15 2.94 11 3.16
14 0.164 0.664 0.510- 112 1.85 93 1.85 115 1.97 98 2.00 108 2.08 89 2.10 16 2.87 12 2.87
11 3.46 35 3.46 19 3.46 43 3.47
15 0.999 0.496 0.216- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.165 0.663 0.626- 108 1.79 89 1.79 102 1.89 119 1.91 14 2.87 17 3.36 33 3.36 9 3.37
41 3.38
17 0.997 0.829 0.593- 119 1.85 214 1.85 204 1.95 105 2.01 210 2.27 115 2.28 19 3.23 16 3.36
72 3.36 24 3.37 64 3.39
18 0.165 0.996 0.276- 75 1.84 106 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.997 0.830 0.463- 210 1.86 115 1.87 208 1.97 109 1.98 206 2.20 111 2.23 21 3.18 17 3.23
62 3.45 70 3.46 22 3.46 14 3.46
20 0.165 0.996 0.394- 79 1.84 110 1.84 80 2.01 109 2.02 84 2.05 113 2.05 22 2.86 18 2.94
21 0.999 0.830 0.335- 113 1.84 212 1.84 206 2.05 111 2.05 107 2.05 202 2.05 23 2.94 19 3.18
22 0.163 0.998 0.510- 109 1.85 80 1.85 83 1.96 114 1.99 76 2.11 105 2.12 20 2.86 24 2.88
3 3.45 19 3.46 27 3.47
23 0.999 0.830 0.216- 117 1.84 216 1.84 202 2.05 107 2.05 21 2.94
24 0.165 0.996 0.626- 105 1.79 76 1.80 118 1.86 87 1.91 22 2.88 41 3.32 1 3.35 25 3.37
17 3.37
25 0.331 0.163 0.593- 135 1.84 86 1.84 121 1.98 76 1.98 82 2.27 131 2.27 27 3.22 8 3.35
48 3.36 32 3.36 24 3.37
26 0.499 0.330 0.276- 122 1.84 139 1.84 152 2.05 133 2.05 148 2.05 129 2.05 28 2.94
27 0.331 0.164 0.463- 82 1.86 131 1.87 125 1.97 80 1.98 78 2.20 127 2.22 29 3.17 25 3.22
6 3.46 46 3.46 30 3.47 22 3.47
28 0.499 0.330 0.394- 126 1.84 143 1.84 144 2.01 125 2.01 148 2.05 129 2.05 30 2.87 26 2.94
29 0.332 0.163 0.335- 84 1.84 129 1.84 127 2.05 78 2.05 74 2.05 123 2.05 31 2.94 27 3.17
30 0.498 0.331 0.510- 144 1.85 125 1.85 147 1.97 130 2.00 140 2.08 121 2.13 28 2.87 32 2.87
35 3.46 27 3.47 51 3.47 59 3.48
31 0.332 0.163 0.216- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.499 0.329 0.626- 140 1.79 121 1.79 151 1.89 134 1.91 30 2.87 49 3.36 33 3.36 25 3.36
57 3.39
33 0.335 0.500 0.594- 151 1.86 102 1.86 137 1.90 92 2.05 147 2.27 98 2.29 35 3.23 32 3.36
16 3.36 40 3.39 8 3.40
34 0.499 0.663 0.276- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.332 0.499 0.463- 98 1.85 147 1.88 141 1.96 96 1.99 94 2.21 143 2.24 37 3.18 33 3.23
30 3.46 38 3.46 14 3.46 6 3.47
36 0.499 0.663 0.394- 142 1.84 159 1.84 141 2.04 160 2.04 145 2.05 164 2.05 34 2.94 38 2.96
37 0.332 0.496 0.335- 100 1.84 145 1.84 94 2.05 143 2.05 90 2.05 139 2.05 39 2.94 35 3.18
38 0.497 0.663 0.514- 141 1.88 160 1.88 163 1.97 146 2.00 137 2.12 156 2.12 36 2.96 40 3.01
35 3.46 67 3.48
39 0.332 0.496 0.216- 104 1.84 149 1.84 90 2.05 139 2.05 37 2.94
40 0.500 0.665 0.636- 217 1.84 156 1.87 137 1.91 167 1.96 150 1.96 38 3.01 65 3.36 33 3.39
41 0.328 0.833 0.590- 167 1.76 118 1.89 108 2.00 153 2.00 114 2.21 163 2.24 43 3.16 24 3.32
16 3.38 48 3.38
42 0.499 0.996 0.276- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.331 0.830 0.462- 114 1.86 163 1.88 112 1.97 157 1.98 110 2.19 159 2.21 45 3.15 41 3.16
46 3.47 14 3.47
44 0.499 0.996 0.394- 127 1.84 158 1.84 128 2.01 157 2.01 132 2.05 161 2.05 46 2.87 42 2.94
45 0.332 0.830 0.335- 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 0.498 0.997 0.510- 157 1.85 128 1.85 131 1.97 162 1.99 153 2.09 124 2.11 44 2.87 48 2.87
27 3.46 51 3.46 43 3.47 67 3.47
47 0.332 0.830 0.216- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.498 0.997 0.626- 153 1.79 124 1.80 166 1.87 135 1.91 46 2.87 65 3.34 25 3.36 49 3.37
41 3.38
49 0.665 0.163 0.592- 134 1.85 183 1.85 124 1.98 169 1.98 179 2.26 130 2.27 51 3.21 72 3.36
32 3.36 56 3.36 48 3.37
50 0.832 0.330 0.276- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.664 0.164 0.463- 130 1.85 179 1.87 128 1.97 173 1.98 126 2.20 175 2.22 53 3.17 49 3.21
70 3.46 46 3.46 54 3.46 30 3.47
52 0.832 0.330 0.394- 191 1.84 174 1.84 192 2.01 173 2.01 177 2.05 196 2.05 54 2.86 50 2.94
53 0.665 0.163 0.335- 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 0.832 0.330 0.510- 192 1.85 173 1.85 195 1.97 178 1.98 188 2.10 169 2.12 52 2.86 56 2.87
3 3.45 51 3.46 11 3.47
55 0.665 0.163 0.216- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94
56 0.833 0.328 0.626- 169 1.79 188 1.79 199 1.87 182 1.91 54 2.87 57 3.33 1 3.35 49 3.36
9 3.37
57 0.669 0.493 0.590- 150 1.77 199 1.90 185 1.98 140 2.01 195 2.20 146 2.25 59 3.16 56 3.33
64 3.37 32 3.39
58 0.832 0.663 0.276- 186 1.84 203 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.665 0.498 0.462- 146 1.86 195 1.88 189 1.97 144 1.99 142 2.19 191 2.22 61 3.16 57 3.16
30 3.48
60 0.832 0.663 0.394- 190 1.84 207 1.84 208 2.02 189 2.02 193 2.05 212 2.05 62 2.90 58 2.94
61 0.665 0.496 0.335- 193 1.84 148 1.84 191 2.05 142 2.05 138 2.05 187 2.05 63 2.94 59 3.16
62 0.832 0.665 0.511- 208 1.86 189 1.86 211 1.96 194 2.00 185 2.10 204 2.13 60 2.90 64 2.92
19 3.45 67 3.47
63 0.665 0.496 0.216- 197 1.84 152 1.84 187 2.05 138 2.05 61 2.94
64 0.831 0.660 0.629- 185 1.80 204 1.83 198 1.92 215 1.93 62 2.92 57 3.37 17 3.39 9 3.41
65 3.44
65 0.661 0.829 0.592- 215 1.82 166 1.87 156 1.92 201 2.04 162 2.24 211 2.27 67 3.20 48 3.34
40 3.36 72 3.40 64 3.44
66 0.832 0.996 0.276- 171 1.84 202 1.84 213 2.05 184 2.05 209 2.05 180 2.05 68 2.94
67 0.663 0.829 0.463- 162 1.86 211 1.87 160 1.96 205 2.00 158 2.21 207 2.22 69 3.17 65 3.20
62 3.47 46 3.47 70 3.48 38 3.48
68 0.832 0.996 0.394- 175 1.84 206 1.84 176 2.01 205 2.02 209 2.05 180 2.05 70 2.87 66 2.94
69 0.665 0.830 0.335- 209 1.84 164 1.84 207 2.05 158 2.05 203 2.05 154 2.05 71 2.94 67 3.17
70 0.830 0.996 0.510- 205 1.84 176 1.86 179 1.97 210 1.99 201 2.09 172 2.13 68 2.87 72 2.87
19 3.46 51 3.46 67 3.48
71 0.665 0.830 0.216- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.831 0.996 0.626- 201 1.78 172 1.79 183 1.90 214 1.91 70 2.87 49 3.36 17 3.36 1 3.37
65 3.40
73 0.099 0.262 0.577- 8 1.79 1 1.99 6 2.13
74 0.259 0.236 0.276- 2 1.84 31 2.05 29 2.05
75 0.071 0.090 0.276- 18 1.84 7 2.05 5 2.05
76 0.232 0.063 0.577- 24 1.80 25 1.98 22 2.11
77 0.100 0.264 0.457- 6 1.85 3 1.98 4 2.02
78 0.259 0.236 0.394- 4 1.84 29 2.05 27 2.20
79 0.071 0.090 0.394- 20 1.84 5 2.05 3 2.22
80 0.231 0.063 0.457- 22 1.85 27 1.98 20 2.01
81 0.093 0.257 0.335- 5 1.84 4 2.05 2 2.05
82 0.266 0.229 0.517- 27 1.86 6 1.99 25 2.27
83 0.064 0.098 0.518- 3 1.88 22 1.96 1 2.26
84 0.238 0.069 0.335- 29 1.84 20 2.05 18 2.05
85 0.093 0.257 0.216- 7 1.84 2 2.05
86 0.260 0.234 0.642- 25 1.84 8 1.91
87 0.070 0.092 0.642- 1 1.83 24 1.91
88 0.238 0.069 0.216- 31 1.84 18 2.05
89 0.099 0.595 0.577- 16 1.79 9 1.99 14 2.10
90 0.259 0.569 0.276- 10 1.84 39 2.05 37 2.05
91 0.071 0.424 0.276- 2 1.84 15 2.05 13 2.05
92 0.233 0.397 0.577- 8 1.78 33 2.05 6 2.11
93 0.099 0.597 0.456- 14 1.85 11 1.97 12 2.01
94 0.259 0.569 0.394- 12 1.84 37 2.05 35 2.21
95 0.071 0.424 0.394- 4 1.84 13 2.05 11 2.22
96 0.232 0.396 0.457- 6 1.84 35 1.99 4 2.02
97 0.093 0.590 0.335- 13 1.84 12 2.05 10 2.05
98 0.266 0.563 0.518- 35 1.85 14 2.00 33 2.29
99 0.065 0.431 0.517- 11 1.88 6 1.97 9 2.22
100 0.238 0.402 0.335- 37 1.84 4 2.05 2 2.05
101 0.093 0.590 0.216- 15 1.84 10 2.05
102 0.259 0.569 0.642- 33 1.86 16 1.89
103 0.071 0.424 0.642- 9 1.86 8 1.89
104 0.238 0.402 0.216- 39 1.84 2 2.05
105 0.097 0.929 0.577- 24 1.79 17 2.01 22 2.12
106 0.259 0.902 0.276- 18 1.84 47 2.05 45 2.05
107 0.071 0.757 0.276- 10 1.84 23 2.05 21 2.05
108 0.229 0.731 0.576- 16 1.79 41 2.00 14 2.08
109 0.098 0.931 0.457- 22 1.85 19 1.98 20 2.02
110 0.259 0.902 0.394- 20 1.84 45 2.05 43 2.19
111 0.071 0.757 0.394- 12 1.84 21 2.05 19 2.23
112 0.231 0.729 0.457- 14 1.85 43 1.97 12 2.01
113 0.093 0.924 0.335- 21 1.84 20 2.05 18 2.05
114 0.265 0.896 0.516- 43 1.86 22 1.99 41 2.21
115 0.063 0.764 0.517- 19 1.87 14 1.97 17 2.28
116 0.238 0.736 0.335- 45 1.84 12 2.05 10 2.05
117 0.093 0.924 0.216- 23 1.84 18 2.05
118 0.258 0.903 0.642- 24 1.86 41 1.89
119 0.070 0.758 0.642- 17 1.85 16 1.91
120 0.238 0.736 0.216- 47 1.84 10 2.05
121 0.431 0.262 0.577- 32 1.79 25 1.98 30 2.13
122 0.593 0.236 0.276- 26 1.84 55 2.05 53 2.05
123 0.405 0.090 0.276- 42 1.84 31 2.05 29 2.05
124 0.565 0.064 0.577- 48 1.80 49 1.98 46 2.11
125 0.432 0.264 0.457- 30 1.85 27 1.97 28 2.01
126 0.593 0.236 0.394- 28 1.84 53 2.05 51 2.20
127 0.405 0.090 0.394- 44 1.84 29 2.05 27 2.22
128 0.565 0.062 0.457- 46 1.85 51 1.97 44 2.01
129 0.426 0.257 0.335- 29 1.84 28 2.05 26 2.05
130 0.599 0.229 0.517- 51 1.85 30 2.00 49 2.27
131 0.398 0.098 0.517- 27 1.87 46 1.97 25 2.27
132 0.571 0.069 0.335- 53 1.84 44 2.05 42 2.05
133 0.426 0.257 0.216- 31 1.84 26 2.05
134 0.594 0.233 0.642- 49 1.85 32 1.91
135 0.403 0.092 0.642- 25 1.84 48 1.91
136 0.571 0.069 0.216- 55 1.84 42 2.05
137 0.431 0.596 0.581- 33 1.90 40 1.91 38 2.12
138 0.593 0.569 0.276- 34 1.84 63 2.05 61 2.05
139 0.405 0.424 0.276- 26 1.84 39 2.05 37 2.05
140 0.566 0.393 0.576- 32 1.79 57 2.01 30 2.08
141 0.433 0.598 0.458- 38 1.88 35 1.96 36 2.04
142 0.593 0.569 0.394- 36 1.84 61 2.05 59 2.19
143 0.405 0.424 0.394- 28 1.84 37 2.05 35 2.24
144 0.564 0.396 0.457- 30 1.85 59 1.99 28 2.01
145 0.426 0.590 0.335- 37 1.84 36 2.05 34 2.05
146 0.600 0.562 0.518- 59 1.86 38 2.00 57 2.25
147 0.398 0.431 0.518- 35 1.88 30 1.97 33 2.27
148 0.571 0.402 0.335- 61 1.84 28 2.05 26 2.05
149 0.426 0.590 0.216- 39 1.84 34 2.05
150 0.598 0.562 0.635- 57 1.77 40 1.96
151 0.404 0.423 0.642- 33 1.86 32 1.89
152 0.571 0.402 0.216- 63 1.84 26 2.05
153 0.430 0.932 0.576- 48 1.79 41 2.00 46 2.09
154 0.593 0.902 0.276- 42 1.84 71 2.05 69 2.05
155 0.405 0.757 0.276- 34 1.84 47 2.05 45 2.05
156 0.565 0.731 0.581- 40 1.87 65 1.92 38 2.12
157 0.432 0.931 0.457- 46 1.85 43 1.98 44 2.01
158 0.593 0.902 0.394- 44 1.84 69 2.05 67 2.21
159 0.405 0.757 0.394- 36 1.84 45 2.05 43 2.21
160 0.564 0.728 0.458- 38 1.88 67 1.96 36 2.04
161 0.426 0.924 0.335- 45 1.84 44 2.05 42 2.05
162 0.599 0.896 0.517- 67 1.86 46 1.99 65 2.24
163 0.397 0.764 0.517- 43 1.88 38 1.97 41 2.24
164 0.571 0.736 0.335- 69 1.84 36 2.05 34 2.05
165 0.426 0.924 0.216- 47 1.84 42 2.05
166 0.593 0.904 0.642- 65 1.87 48 1.87
167 0.397 0.761 0.635- 41 1.76 40 1.96
168 0.571 0.736 0.216- 71 1.84 34 2.05
169 0.765 0.262 0.576- 56 1.79 49 1.98 54 2.12
170 0.926 0.236 0.276- 50 1.84 7 2.05 5 2.05
171 0.738 0.090 0.276- 66 1.84 55 2.05 53 2.05
172 0.899 0.064 0.577- 72 1.79 1 1.99 70 2.13
173 0.766 0.263 0.456- 54 1.85 51 1.98 52 2.01
174 0.926 0.236 0.394- 52 1.84 5 2.05 3 2.20
175 0.738 0.090 0.394- 68 1.84 53 2.05 51 2.22
176 0.898 0.062 0.457- 70 1.86 3 1.98 68 2.01
177 0.759 0.257 0.335- 53 1.84 52 2.05 50 2.05
178 0.933 0.229 0.517- 3 1.85 54 1.98 1 2.29
179 0.731 0.097 0.517- 51 1.87 70 1.97 49 2.26
180 0.905 0.069 0.335- 5 1.84 68 2.05 66 2.05
181 0.759 0.257 0.216- 55 1.84 50 2.05
182 0.928 0.233 0.642- 1 1.84 56 1.91
183 0.737 0.092 0.641- 49 1.85 72 1.90
184 0.905 0.069 0.216- 7 1.84 66 2.05
185 0.768 0.594 0.577- 64 1.80 57 1.98 62 2.10
186 0.926 0.569 0.276- 58 1.84 15 2.05 13 2.05
187 0.738 0.424 0.276- 50 1.84 63 2.05 61 2.05
188 0.900 0.395 0.576- 56 1.79 9 1.99 54 2.10
189 0.766 0.598 0.457- 62 1.86 59 1.97 60 2.02
190 0.926 0.569 0.394- 60 1.84 13 2.05 11 2.20
191 0.738 0.424 0.394- 52 1.84 61 2.05 59 2.22
192 0.898 0.396 0.457- 54 1.85 11 1.98 52 2.01
193 0.759 0.590 0.335- 61 1.84 60 2.05 58 2.05
194 0.933 0.562 0.517- 11 1.85 62 2.00 9 2.27
195 0.731 0.430 0.516- 59 1.88 54 1.97 57 2.20
196 0.905 0.402 0.335- 13 1.84 52 2.05 50 2.05
197 0.759 0.590 0.216- 63 1.84 58 2.05
198 0.930 0.566 0.639- 9 1.82 64 1.92
199 0.739 0.421 0.642- 56 1.87 57 1.90
200 0.905 0.402 0.216- 15 1.84 50 2.05
201 0.764 0.931 0.576- 72 1.78 65 2.04 70 2.09
202 0.926 0.902 0.276- 66 1.84 23 2.05 21 2.05
203 0.738 0.757 0.276- 58 1.84 71 2.05 69 2.05
204 0.899 0.730 0.579- 64 1.83 17 1.95 62 2.13
205 0.766 0.930 0.457- 70 1.84 67 2.00 68 2.02
206 0.926 0.902 0.394- 68 1.84 21 2.05 19 2.20
207 0.738 0.757 0.394- 60 1.84 69 2.05 67 2.22
208 0.898 0.729 0.457- 62 1.86 19 1.97 60 2.02
209 0.759 0.924 0.335- 69 1.84 68 2.05 66 2.05
210 0.932 0.895 0.518- 19 1.86 70 1.99 17 2.27
211 0.731 0.764 0.518- 67 1.87 62 1.96 65 2.27
212 0.905 0.736 0.335- 21 1.84 60 2.05 58 2.05
213 0.759 0.924 0.216- 71 1.84 66 2.05
214 0.927 0.902 0.642- 17 1.85 72 1.91
215 0.736 0.761 0.639- 65 1.82 64 1.93
216 0.905 0.736 0.216- 23 1.84 58 2.05
217 0.509 0.673 0.710- 40 1.84 218 2.00
218 0.464 0.695 0.785- 221 1.81 220 1.83 222 1.85 217 2.00
219 0.763 0.651 0.741- 240 1.06 223 1.40 224 1.42
220 0.362 0.610 0.789- 227 1.06 225 1.07 226 1.09 218 1.83
221 0.538 0.675 0.844- 230 1.05 229 1.08 228 1.08 218 1.81
222 0.425 0.823 0.781- 231 1.04 233 1.05 232 1.06 218 1.85
223 0.824 0.726 0.758- 235 0.98 234 0.98 236 1.05 219 1.40
224 0.778 0.557 0.762- 239 0.98 238 0.99 237 1.04 219 1.42
225 0.321 0.614 0.753- 220 1.07
226 0.385 0.535 0.795- 220 1.09
227 0.316 0.628 0.822- 220 1.06
228 0.564 0.601 0.846- 221 1.08
229 0.598 0.724 0.844- 221 1.08
230 0.499 0.686 0.880- 221 1.05
231 0.384 0.840 0.815- 222 1.04
232 0.483 0.872 0.779- 222 1.06
233 0.383 0.836 0.747- 222 1.05
234 0.824 0.733 0.797- 223 0.98
235 0.888 0.706 0.746- 223 0.98
236 0.809 0.795 0.743- 223 1.05
237 0.729 0.505 0.749- 224 1.04
238 0.841 0.532 0.750- 224 0.99
239 0.776 0.563 0.801- 224 0.98
240 0.696 0.663 0.721- 219 1.06
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)
0.999459410 0.162623230 0.593307160
0.165415660 0.329752720 0.275559900
0.997834660 0.163913030 0.462779330
0.165415660 0.329752720 0.394341990
0.998748990 0.163086050 0.334950950
0.165758990 0.330949850 0.510085280
0.998748990 0.163086050 0.216168860
0.166508450 0.330353860 0.625834950
0.000373600 0.494305840 0.591365210
0.165415660 0.663086050 0.275559900
0.997984110 0.497409760 0.462610510
0.165415660 0.663086050 0.394341990
0.998748990 0.496419390 0.334950950
0.164092030 0.663978700 0.510097080
0.998748990 0.496419390 0.216168860
0.165069170 0.663094250 0.625785330
0.997010100 0.828596680 0.593413470
0.165415660 0.996419390 0.275559900
0.997147750 0.830490980 0.463174150
0.165415660 0.996419390 0.394341990
0.998748990 0.829752720 0.334950950
0.163317430 0.997760920 0.509990500
0.998748990 0.829752720 0.216168860
0.164771340 0.995709890 0.626075970
0.331278030 0.162774420 0.592867970
0.498748990 0.329752720 0.275559900
0.331196730 0.164022540 0.462773550
0.498748990 0.329752720 0.394341990
0.332082320 0.163086050 0.334950950
0.497781630 0.330852580 0.510050470
0.332082320 0.163086050 0.216168860
0.498530260 0.329141190 0.625923610
0.335424200 0.499664990 0.593700450
0.498748990 0.663086050 0.275559900
0.332262170 0.498587920 0.463447840
0.498748990 0.663086050 0.394341990
0.332082320 0.496419390 0.334950950
0.497126190 0.663396430 0.514008620
0.332082320 0.496419390 0.216168860
0.500320470 0.664644910 0.635613480
0.328374780 0.832663600 0.589766550
0.498748990 0.996419390 0.275559900
0.331365420 0.830193750 0.462132580
0.498748990 0.996419390 0.394341990
0.332082320 0.829752720 0.334950950
0.497577810 0.997384220 0.510081240
0.332082320 0.829752720 0.216168860
0.497803440 0.996585240 0.626062180
0.664936390 0.162734190 0.592464380
0.832082320 0.329752720 0.275559900
0.664376660 0.163667260 0.462780330
0.832082320 0.329752720 0.394341990
0.665415660 0.163086050 0.334950950
0.831854600 0.329680910 0.509751010
0.665415660 0.163086050 0.216168860
0.832510920 0.328323870 0.625672430
0.668874180 0.492655180 0.589930880
0.832082320 0.663086050 0.275559900
0.664598750 0.498328220 0.462334880
0.832082320 0.663086050 0.394341990
0.665415660 0.496419390 0.334950950
0.831647240 0.664652970 0.511403160
0.665415660 0.496419390 0.216168860
0.830735340 0.660257310 0.629096620
0.661165630 0.829385460 0.592254160
0.832082320 0.996419390 0.275559900
0.663211960 0.828781300 0.463042030
0.832082320 0.996419390 0.394341990
0.665415660 0.829752720 0.334950950
0.830223940 0.996497330 0.510016240
0.665415660 0.829752720 0.216168860
0.831179980 0.996423300 0.625709290
0.098565080 0.262440880 0.577220850
0.259448990 0.235719390 0.275559900
0.071382320 0.090452720 0.275559900
0.231847690 0.063436360 0.576831570
0.099559490 0.263807220 0.456873460
0.259448990 0.235719390 0.394341990
0.071382320 0.090452720 0.394341990
0.230608390 0.062842280 0.456704200
0.092782320 0.257119390 0.334950950
0.266039230 0.229104530 0.517456510
0.064030170 0.097605440 0.517652640
0.238048990 0.069052720 0.334950950
0.092782320 0.257119390 0.216168860
0.260434810 0.233768290 0.641728110
0.069609800 0.091872560 0.642192290
0.238048990 0.069052720 0.216168860
0.098915850 0.595404250 0.576582980
0.259448990 0.569052720 0.275559900
0.071382320 0.423786050 0.275559900
0.232844670 0.397168580 0.576897040
0.099230610 0.596915620 0.456460990
0.259448990 0.569052720 0.394341990
0.071382320 0.423786050 0.394341990
0.231585120 0.396160250 0.456729240
0.092782320 0.590452720 0.334950950
0.266345240 0.563089010 0.517663140
0.064531160 0.430739900 0.517204670
0.238048990 0.402386050 0.334950950
0.092782320 0.590452720 0.216168860
0.259087510 0.568598670 0.642199750
0.070712320 0.423838080 0.641578650
0.238048990 0.402386050 0.216168860
0.097292380 0.928961660 0.576912960
0.259448990 0.902386050 0.275559900
0.071382320 0.757119390 0.275559900
0.228630150 0.731282030 0.575881730
0.098492980 0.930808570 0.456637220
0.259448990 0.902386050 0.394341990
0.071382320 0.757119390 0.394341990
0.230937570 0.729321230 0.456628200
0.092782320 0.923786050 0.334950950
0.265126790 0.896266380 0.516111670
0.063119480 0.763502500 0.517350130
0.238048990 0.735719390 0.334950950
0.092782320 0.923786050 0.216168860
0.258069480 0.903195820 0.642211530
0.069538770 0.757965480 0.642277380
0.238048990 0.735719390 0.216168860
0.430748740 0.262062730 0.577095360
0.592782320 0.235719390 0.275559900
0.404715660 0.090452720 0.275559900
0.565340860 0.063911350 0.576912560
0.432198460 0.263849720 0.456581850
0.592782320 0.235719390 0.394341990
0.404715660 0.090452720 0.394341990
0.564598550 0.062387800 0.456550220
0.426115660 0.257119390 0.334950950
0.599015070 0.228536950 0.517106540
0.397573490 0.097766070 0.517079100
0.571382320 0.069052720 0.334950950
0.426115660 0.257119390 0.216168860
0.593509890 0.233398200 0.641521750
0.402527060 0.092261900 0.641761280
0.571382320 0.069052720 0.216168860
0.431303570 0.595559220 0.581147650
0.592782320 0.569052720 0.275559900
0.404715660 0.423786050 0.275559900
0.566259490 0.393220940 0.576106670
0.433131130 0.597797620 0.458211290
0.592782320 0.569052720 0.394341990
0.404715660 0.423786050 0.394341990
0.564446400 0.395961610 0.456700770
0.426115660 0.590452720 0.334950950
0.599813240 0.561792490 0.517539580
0.398143530 0.431227110 0.517893860
0.571382320 0.402386050 0.334950950
0.426115660 0.590452720 0.216168860
0.598052890 0.561786750 0.634962380
0.403699800 0.423456370 0.642196590
0.571382320 0.402386050 0.216168860
0.430474970 0.931903090 0.576137660
0.592782320 0.902386050 0.275559900
0.404715660 0.757119390 0.275559900
0.564966000 0.731112630 0.580687240
0.432427270 0.930562390 0.456617580
0.592782320 0.902386050 0.394341990
0.404715660 0.757119390 0.394341990
0.563748150 0.728363540 0.458462710
0.426115660 0.923786050 0.334950950
0.598773300 0.895708130 0.517348570
0.396841510 0.764315020 0.517292160
0.571382320 0.735719390 0.334950950
0.426115660 0.923786050 0.216168860
0.592520150 0.904166040 0.642337890
0.396657560 0.761101360 0.634746640
0.571382320 0.735719390 0.216168860
0.764754290 0.261653790 0.576479560
0.926115660 0.235719390 0.275559900
0.738048990 0.090452720 0.275559900
0.899370430 0.063632630 0.577235130
0.766160070 0.263307300 0.456431110
0.926115660 0.235719390 0.394341990
0.738048990 0.090452720 0.394341990
0.898030000 0.062295240 0.456836300
0.759448990 0.257119390 0.334950950
0.932668930 0.228921380 0.517174080
0.730628450 0.097436840 0.517366870
0.904715660 0.069052720 0.334950950
0.759448990 0.257119390 0.216168860
0.927833300 0.233349560 0.642089420
0.736531120 0.092103680 0.641463110
0.904715660 0.069052720 0.216168860
0.767505610 0.594410070 0.577495540
0.926115660 0.569052720 0.275559900
0.738048990 0.423786050 0.275559900
0.899569550 0.395363230 0.576318610
0.766264510 0.597779040 0.457433780
0.926115660 0.569052720 0.394341990
0.738048990 0.423786050 0.394341990
0.898284330 0.395516940 0.456527010
0.759448990 0.590452720 0.334950950
0.933240120 0.562397030 0.517091310
0.731497350 0.429997170 0.516244800
0.904715660 0.402386050 0.334950950
0.759448990 0.590452720 0.216168860
0.930447080 0.565636610 0.639230660
0.739499530 0.421296590 0.642285250
0.904715660 0.402386050 0.216168860
0.764259640 0.930933770 0.576496720
0.926115660 0.902386050 0.275559900
0.738048990 0.757119390 0.275559900
0.899246670 0.729985970 0.579371380
0.765551320 0.930255880 0.456685510
0.926115660 0.902386050 0.394341990
0.738048990 0.757119390 0.394341990
0.897634920 0.729304060 0.457058280
0.759448990 0.923786050 0.334950950
0.931954690 0.895268870 0.517810370
0.730707700 0.763869800 0.517708650
0.904715660 0.735719390 0.334950950
0.759448990 0.923786050 0.216168860
0.926563560 0.901542720 0.642223500
0.736272000 0.761326180 0.638796800
0.904715660 0.735719390 0.216168860
0.509185210 0.673259230 0.709615560
0.463938530 0.694863930 0.785303490
0.762658540 0.651322300 0.740963500
0.362152440 0.610340490 0.789420290
0.538281600 0.674512990 0.844330520
0.425149900 0.822849740 0.781081210
0.824274780 0.725707300 0.757947490
0.777540750 0.557203470 0.761847610
0.320964290 0.614111960 0.753011540
0.384694150 0.535305990 0.795276390
0.315970500 0.628062020 0.822284490
0.564151780 0.600572870 0.846204290
0.598117060 0.724225230 0.844181920
0.498568400 0.685735260 0.880080260
0.384235490 0.839645010 0.814802090
0.483446150 0.872307690 0.779057910
0.383468440 0.836156810 0.746577620
0.824428920 0.733370710 0.797118710
0.888440620 0.705786810 0.745950830
0.809249650 0.795311350 0.742728770
0.728517820 0.504814770 0.748953910
0.841068040 0.531529320 0.750103710
0.776446610 0.562752080 0.801322110
0.695907480 0.662596090 0.721328420
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
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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= 1068
number of dos NEDOS = 301 number of ions NIONS = 240
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 617400
max r-space proj IRMAX = 2493 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 1 5 16
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 14.00 12.01 1.00
Ionic Valenz
ZVAL = 12.00 6.00 4.00 5.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.73 1.11 0.75 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 1779.0000 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 = 0.23E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.75 133.31
Fermi-wavevector in a.u.,A,eV,Ry = 1.180801 2.231391 18.970492 1.394292
Thomas-Fermi vector in A = 2.317087
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)
0.99945941 0.16262323 0.59330716
0.16541566 0.32975272 0.27555990
0.99783466 0.16391303 0.46277933
0.16541566 0.32975272 0.39434199
0.99874899 0.16308605 0.33495095
0.16575899 0.33094985 0.51008528
0.99874899 0.16308605 0.21616886
0.16650845 0.33035386 0.62583495
0.00037360 0.49430584 0.59136521
0.16541566 0.66308605 0.27555990
0.99798411 0.49740976 0.46261051
0.16541566 0.66308605 0.39434199
0.99874899 0.49641939 0.33495095
0.16409203 0.66397870 0.51009708
0.99874899 0.49641939 0.21616886
0.16506917 0.66309425 0.62578533
0.99701010 0.82859668 0.59341347
0.16541566 0.99641939 0.27555990
0.99714775 0.83049098 0.46317415
0.16541566 0.99641939 0.39434199
0.99874899 0.82975272 0.33495095
0.16331743 0.99776092 0.50999050
0.99874899 0.82975272 0.21616886
0.16477134 0.99570989 0.62607597
0.33127803 0.16277442 0.59286797
0.49874899 0.32975272 0.27555990
0.33119673 0.16402254 0.46277355
0.49874899 0.32975272 0.39434199
0.33208232 0.16308605 0.33495095
0.49778163 0.33085258 0.51005047
0.33208232 0.16308605 0.21616886
0.49853026 0.32914119 0.62592361
0.33542420 0.49966499 0.59370045
0.49874899 0.66308605 0.27555990
0.33226217 0.49858792 0.46344784
0.49874899 0.66308605 0.39434199
0.33208232 0.49641939 0.33495095
0.49712619 0.66339643 0.51400862
0.33208232 0.49641939 0.21616886
0.50032047 0.66464491 0.63561348
0.32837478 0.83266360 0.58976655
0.49874899 0.99641939 0.27555990
0.33136542 0.83019375 0.46213258
0.49874899 0.99641939 0.39434199
0.33208232 0.82975272 0.33495095
0.49757781 0.99738422 0.51008124
0.33208232 0.82975272 0.21616886
0.49780344 0.99658524 0.62606218
0.66493639 0.16273419 0.59246438
0.83208232 0.32975272 0.27555990
0.66437666 0.16366726 0.46278033
0.83208232 0.32975272 0.39434199
0.66541566 0.16308605 0.33495095
0.83185460 0.32968091 0.50975101
0.66541566 0.16308605 0.21616886
0.83251092 0.32832387 0.62567243
0.66887418 0.49265518 0.58993088
0.83208232 0.66308605 0.27555990
0.66459875 0.49832822 0.46233488
0.83208232 0.66308605 0.39434199
0.66541566 0.49641939 0.33495095
0.83164724 0.66465297 0.51140316
0.66541566 0.49641939 0.21616886
0.83073534 0.66025731 0.62909662
0.66116563 0.82938546 0.59225416
0.83208232 0.99641939 0.27555990
0.66321196 0.82878130 0.46304203
0.83208232 0.99641939 0.39434199
0.66541566 0.82975272 0.33495095
0.83022394 0.99649733 0.51001624
0.66541566 0.82975272 0.21616886
0.83117998 0.99642330 0.62570929
0.09856508 0.26244088 0.57722085
0.25944899 0.23571939 0.27555990
0.07138232 0.09045272 0.27555990
0.23184769 0.06343636 0.57683157
0.09955949 0.26380722 0.45687346
0.25944899 0.23571939 0.39434199
0.07138232 0.09045272 0.39434199
0.23060839 0.06284228 0.45670420
0.09278232 0.25711939 0.33495095
0.26603923 0.22910453 0.51745651
0.06403017 0.09760544 0.51765264
0.23804899 0.06905272 0.33495095
0.09278232 0.25711939 0.21616886
0.26043481 0.23376829 0.64172811
0.06960980 0.09187256 0.64219229
0.23804899 0.06905272 0.21616886
0.09891585 0.59540425 0.57658298
0.25944899 0.56905272 0.27555990
0.07138232 0.42378605 0.27555990
0.23284467 0.39716858 0.57689704
0.09923061 0.59691562 0.45646099
0.25944899 0.56905272 0.39434199
0.07138232 0.42378605 0.39434199
0.23158512 0.39616025 0.45672924
0.09278232 0.59045272 0.33495095
0.26634524 0.56308901 0.51766314
0.06453116 0.43073990 0.51720467
0.23804899 0.40238605 0.33495095
0.09278232 0.59045272 0.21616886
0.25908751 0.56859867 0.64219975
0.07071232 0.42383808 0.64157865
0.23804899 0.40238605 0.21616886
0.09729238 0.92896166 0.57691296
0.25944899 0.90238605 0.27555990
0.07138232 0.75711939 0.27555990
0.22863015 0.73128203 0.57588173
0.09849298 0.93080857 0.45663722
0.25944899 0.90238605 0.39434199
0.07138232 0.75711939 0.39434199
0.23093757 0.72932123 0.45662820
0.09278232 0.92378605 0.33495095
0.26512679 0.89626638 0.51611167
0.06311948 0.76350250 0.51735013
0.23804899 0.73571939 0.33495095
0.09278232 0.92378605 0.21616886
0.25806948 0.90319582 0.64221153
0.06953877 0.75796548 0.64227738
0.23804899 0.73571939 0.21616886
0.43074874 0.26206273 0.57709536
0.59278232 0.23571939 0.27555990
0.40471566 0.09045272 0.27555990
0.56534086 0.06391135 0.57691256
0.43219846 0.26384972 0.45658185
0.59278232 0.23571939 0.39434199
0.40471566 0.09045272 0.39434199
0.56459855 0.06238780 0.45655022
0.42611566 0.25711939 0.33495095
0.59901507 0.22853695 0.51710654
0.39757349 0.09776607 0.51707910
0.57138232 0.06905272 0.33495095
0.42611566 0.25711939 0.21616886
0.59350989 0.23339820 0.64152175
0.40252706 0.09226190 0.64176128
0.57138232 0.06905272 0.21616886
0.43130357 0.59555922 0.58114765
0.59278232 0.56905272 0.27555990
0.40471566 0.42378605 0.27555990
0.56625949 0.39322094 0.57610667
0.43313113 0.59779762 0.45821129
0.59278232 0.56905272 0.39434199
0.40471566 0.42378605 0.39434199
0.56444640 0.39596161 0.45670077
0.42611566 0.59045272 0.33495095
0.59981324 0.56179249 0.51753958
0.39814353 0.43122711 0.51789386
0.57138232 0.40238605 0.33495095
0.42611566 0.59045272 0.21616886
0.59805289 0.56178675 0.63496238
0.40369980 0.42345637 0.64219659
0.57138232 0.40238605 0.21616886
0.43047497 0.93190309 0.57613766
0.59278232 0.90238605 0.27555990
0.40471566 0.75711939 0.27555990
0.56496600 0.73111263 0.58068724
0.43242727 0.93056239 0.45661758
0.59278232 0.90238605 0.39434199
0.40471566 0.75711939 0.39434199
0.56374815 0.72836354 0.45846271
0.42611566 0.92378605 0.33495095
0.59877330 0.89570813 0.51734857
0.39684151 0.76431502 0.51729216
0.57138232 0.73571939 0.33495095
0.42611566 0.92378605 0.21616886
0.59252015 0.90416604 0.64233789
0.39665756 0.76110136 0.63474664
0.57138232 0.73571939 0.21616886
0.76475429 0.26165379 0.57647956
0.92611566 0.23571939 0.27555990
0.73804899 0.09045272 0.27555990
0.89937043 0.06363263 0.57723513
0.76616007 0.26330730 0.45643111
0.92611566 0.23571939 0.39434199
0.73804899 0.09045272 0.39434199
0.89803000 0.06229524 0.45683630
0.75944899 0.25711939 0.33495095
0.93266893 0.22892138 0.51717408
0.73062845 0.09743684 0.51736687
0.90471566 0.06905272 0.33495095
0.75944899 0.25711939 0.21616886
0.92783330 0.23334956 0.64208942
0.73653112 0.09210368 0.64146311
0.90471566 0.06905272 0.21616886
0.76750561 0.59441007 0.57749554
0.92611566 0.56905272 0.27555990
0.73804899 0.42378605 0.27555990
0.89956955 0.39536323 0.57631861
0.76626451 0.59777904 0.45743378
0.92611566 0.56905272 0.39434199
0.73804899 0.42378605 0.39434199
0.89828433 0.39551694 0.45652701
0.75944899 0.59045272 0.33495095
0.93324012 0.56239703 0.51709131
0.73149735 0.42999717 0.51624480
0.90471566 0.40238605 0.33495095
0.75944899 0.59045272 0.21616886
0.93044708 0.56563661 0.63923066
0.73949953 0.42129659 0.64228525
0.90471566 0.40238605 0.21616886
0.76425964 0.93093377 0.57649672
0.92611566 0.90238605 0.27555990
0.73804899 0.75711939 0.27555990
0.89924667 0.72998597 0.57937138
0.76555132 0.93025588 0.45668551
0.92611566 0.90238605 0.39434199
0.73804899 0.75711939 0.39434199
0.89763492 0.72930406 0.45705828
0.75944899 0.92378605 0.33495095
0.93195469 0.89526887 0.51781037
0.73070770 0.76386980 0.51770865
0.90471566 0.73571939 0.33495095
0.75944899 0.92378605 0.21616886
0.92656356 0.90154272 0.64222350
0.73627200 0.76132618 0.63879680
0.90471566 0.73571939 0.21616886
0.50918521 0.67325923 0.70961556
0.46393853 0.69486393 0.78530349
0.76265854 0.65132230 0.74096350
0.36215244 0.61034049 0.78942029
0.53828160 0.67451299 0.84433052
0.42514990 0.82284974 0.78108121
0.82427478 0.72570730 0.75794749
0.77754075 0.55720347 0.76184761
0.32096429 0.61411196 0.75301154
0.38469415 0.53530599 0.79527639
0.31597050 0.62806202 0.82228449
0.56415178 0.60057287 0.84620429
0.59811706 0.72422523 0.84418192
0.49856840 0.68573526 0.88008026
0.38423549 0.83964501 0.81480209
0.48344615 0.87230769 0.77905791
0.38346844 0.83615681 0.74657762
0.82442892 0.73337071 0.79711871
0.88844062 0.70578681 0.74595083
0.80924965 0.79531135 0.74272877
0.72851782 0.50481477 0.74895391
0.84106804 0.53152932 0.75010371
0.77644661 0.56275208 0.80132211
0.69590748 0.66259609 0.72132842
position of ions in cartesian coordinates (Angst):
13.82786075 2.24994768 14.69500801
2.28858190 4.56224100 6.82505658
13.80538178 2.26779250 11.46209993
2.28858190 4.56224100 9.76704663
13.81803185 2.25635095 8.29605173
2.29333198 4.57880370 12.63377181
13.81803185 2.25635095 5.35406168
2.30370102 4.57055797 15.50065501
0.00516888 6.83888936 14.64690987
2.28858190 9.17402095 6.82505658
13.80744948 6.88183315 11.45791861
2.28858190 9.17402095 9.76704663
13.81803185 6.86813104 8.29605173
2.27026903 9.18637107 12.63406407
13.81803185 6.86813104 5.35406168
2.28378809 9.17413440 15.49942602
13.79397372 11.46391679 14.69764109
2.28858190 13.78580104 6.82505658
13.79587815 11.49012508 11.47187882
2.28858190 13.78580104 9.76704663
13.81803185 11.47991100 8.29605173
2.25955217 13.80436157 12.63142430
13.81803185 11.47991100 5.35406168
2.27966751 13.77598487 15.50662458
4.58334418 2.25203944 14.68413017
6.90036185 4.56224100 6.82505658
4.58221937 2.26930761 11.46195678
6.90036185 4.56224100 9.76704663
4.59447181 2.25635095 8.29605173
6.88697810 4.57745793 12.63290964
4.59447181 2.25635095 5.35406168
6.89733565 4.55378027 15.50285094
4.64070785 6.91303502 14.70474900
6.90036185 9.17402095 6.82505658
4.59696009 6.89813339 11.47865756
6.90036185 9.17402095 9.76704663
4.59447181 6.86813104 8.29605173
6.87790986 9.17831516 12.73094494
4.59447181 6.86813104 5.35406168
6.92210381 9.19558831 15.74284925
4.54317673 11.52018401 14.60731432
6.90036185 13.78580104 6.82505658
4.58455325 11.48601280 11.44608126
6.90036185 13.78580104 9.76704663
4.59447181 11.47991100 8.29605173
6.88415818 13.79914979 12.63367175
4.59447181 11.47991100 5.35406168
6.88727985 13.78809563 15.50628303
9.19962103 2.25148285 14.67413407
11.51214181 4.56224100 6.82505658
9.19187698 2.26439219 11.46212470
11.51214181 4.56224100 9.76704663
9.20625190 2.25635095 8.29605173
11.50899122 4.56124748 12.62549263
9.20625190 2.25635095 5.35406168
11.51807163 4.54247237 15.49662972
9.25410170 6.81605192 14.61138444
11.51214181 9.17402095 6.82505658
9.19494967 6.89454036 11.45109181
11.51214181 9.17402095 9.76704663
9.20625190 6.86813104 8.29605173
11.50612233 9.19569982 12.66641301
9.20625190 6.86813104 5.35406168
11.49350588 9.13488437 15.58143992
9.14745129 11.47482983 14.66892734
11.51214181 13.78580104 6.82505658
9.17576296 11.46647107 11.46860648
11.51214181 13.78580104 9.76704663
9.20625190 11.47991100 8.29605173
11.48643049 13.78687937 12.63206183
9.20625190 11.47991100 5.35406168
11.49965762 13.78585514 15.49754267
1.36368139 3.63095880 14.29658292
3.58956499 3.26125791 6.82505658
0.98759867 1.25144414 6.82505658
3.20769162 0.87766361 14.28694125
1.37743939 3.64986258 11.31582358
3.58956499 3.26125791 9.76704663
0.98759867 1.25144414 9.76704663
3.19054548 0.86944431 11.31163136
1.28367494 3.55733418 8.29605173
3.68074320 3.16973907 12.81634214
0.88587917 1.35040445 12.82119988
3.29348871 0.95536786 8.29605173
1.28367494 3.55733418 5.35406168
3.60320414 3.23426377 15.89429616
0.96307525 1.27108810 15.90579295
3.29348871 0.95536786 5.35406168
1.36853442 8.23762024 14.28078419
3.58956499 7.87303786 6.82505658
0.98759867 5.86322409 6.82505658
3.22148518 5.49496234 14.28856281
1.37288923 8.25853055 11.30560754
3.58956499 7.87303786 9.76704663
0.98759867 5.86322409 9.76704663
3.20405887 5.48101175 11.31225155
1.28367494 8.16911414 8.29605173
3.68497695 7.79052790 12.82145994
0.89281054 5.95943297 12.81010458
3.29348871 5.56714781 8.29605173
1.28367494 8.16911414 5.35406168
3.58456379 7.86675592 15.90597772
0.97832899 5.86394394 15.89059434
3.29348871 5.56714781 5.35406168
1.34607316 12.85250041 14.28895712
3.58956499 12.48481781 6.82505658
0.98759867 10.47500418 6.82505658
3.16317586 10.11753552 14.26341565
1.36268387 12.87805304 11.30997240
3.58956499 12.48481781 9.76704663
0.98759867 10.47500418 9.76704663
3.19509980 10.09040719 11.30974899
1.28367494 12.78089409 8.29605173
3.66811928 12.40015010 12.78303320
0.87327947 10.56331668 12.81370733
3.29348871 10.17892791 8.29605173
1.28367494 12.78089409 5.35406168
3.57047900 12.49602126 15.90626949
0.96209253 10.48671012 15.90790046
3.29348871 10.17892791 5.35406168
5.95955527 3.62572697 14.29347479
8.20134494 3.26125791 6.82505658
5.59937876 1.25144414 6.82505658
7.82168301 0.88423526 14.28894721
5.97961264 3.65045059 11.30860100
8.20134494 3.26125791 9.76704663
5.59937876 1.25144414 9.76704663
7.81141290 0.86315642 11.30781759
5.89545504 3.55733418 8.29605173
8.28757716 3.16188641 12.80767410
5.50056441 1.35262682 12.80699447
7.90526867 0.95536786 8.29605173
5.89545504 3.55733418 5.35406168
8.21141112 3.22914345 15.88918504
5.56909873 1.27647476 15.89511771
7.90526867 0.95536786 5.35406168
5.96723153 8.23976430 14.39384175
8.20134494 7.87303786 6.82505658
5.59937876 5.86322409 6.82505658
7.83439257 5.44034540 14.26898696
5.99251645 8.27073332 11.34895890
8.20134494 7.87303786 9.76704663
5.59937876 5.86322409 9.76704663
7.80930786 5.47826350 11.31154640
5.89545504 8.16911414 8.29605173
8.29862011 7.77259011 12.81839962
5.50845111 5.96617368 12.82717441
7.90526867 5.56714781 8.29605173
5.89545504 8.16911414 5.35406168
8.27426507 7.77251069 15.72672283
5.58532399 5.85866285 15.90589945
7.90526867 5.56714781 5.35406168
5.95576757 12.89319610 14.26975452
8.20134494 12.48481781 6.82505658
5.59937876 10.47500418 6.82505658
7.81649670 10.11519181 14.38243833
5.98277831 12.87464706 11.30948596
8.20134494 12.48481781 9.76704663
5.59937876 10.47500418 9.76704663
7.79964733 10.07715722 11.35518606
5.89545504 12.78089409 8.29605173
8.28423219 12.39242652 12.81366869
5.49043722 10.57455817 12.81227153
7.90526867 10.17892791 8.29605173
5.89545504 12.78089409 5.35406168
8.19771773 12.50944458 15.90939917
5.48789221 10.53009609 15.72137939
7.90526867 10.17892791 5.35406168
10.58063562 3.62006915 14.27822268
12.81312504 3.26125791 6.82505658
10.21115871 1.25144414 6.82505658
12.44309568 0.88037907 14.29693661
10.60008506 3.64294602 11.30486748
12.81312504 3.26125791 9.76704663
10.21115871 1.25144414 9.76704663
12.42455038 0.86187583 11.31490320
10.50723499 3.55733418 8.29605173
12.90379175 3.16720513 12.80934693
10.10849302 1.34807181 12.81412194
12.51704876 0.95536786 8.29605173
10.50723499 3.55733418 5.35406168
12.83688917 3.22847050 15.90324507
10.19015847 1.27428573 15.88773265
12.51704876 0.95536786 5.35406168
10.61870107 8.22386542 14.30338643
12.81312504 7.87303786 6.82505658
10.21115871 5.86322409 6.82505658
12.44585058 5.46998471 14.27423628
10.60153003 8.27047626 11.32970157
12.81312504 7.87303786 9.76704663
10.21115871 5.86322409 9.76704663
12.42806912 5.47211134 11.30724272
10.50723499 8.16911414 8.29605173
12.91169436 7.78095413 12.80729688
10.12051455 5.94915705 12.78633056
12.51704876 5.56714781 8.29605173
10.50723499 8.16911414 5.35406168
12.87305170 7.82577482 15.83243942
10.23122743 5.82878156 15.90809538
12.51704876 5.56714781 5.35406168
10.57379197 12.87978523 14.27864770
12.81312504 12.48481781 6.82505658
10.21115871 10.47500418 6.82505658
12.44138342 10.09960409 14.34984716
10.59166280 12.87040639 11.31116844
12.81312504 12.48481781 9.76704663
10.21115871 10.47500418 9.76704663
12.41908431 10.09016963 11.32040120
10.50723499 12.78089409 8.29605173
12.89391000 12.38634921 12.82510653
10.10958947 10.56839840 12.82258713
12.51704876 10.17892791 8.29605173
10.50723499 12.78089409 5.35406168
12.81932188 12.47315006 15.90656596
10.18657345 10.53320655 15.82169359
12.51704876 10.17892791 5.35406168
7.04475050 9.31477036 17.57572981
6.41874730 9.61367873 19.45036543
10.55164020 9.01126547 18.35215433
5.01050214 8.44426819 19.55233017
7.44730895 9.33211655 20.91234455
5.88209342 11.38440592 19.34578817
11.40412183 10.04040724 18.77281311
10.75754064 7.70909946 18.86941113
4.44065008 8.49644776 18.65055970
5.32237436 7.40614038 19.69737382
4.37155930 8.68945159 20.36630936
7.80523169 8.30912985 20.95875401
8.27515288 10.01990229 20.90866403
6.89786333 9.48738047 21.79779268
5.31602864 11.61677419 20.18098557
6.68864186 12.06867348 19.29567515
5.30541625 11.56851376 18.49120463
11.40625441 10.14643312 19.74300432
12.29187805 9.76480048 18.47568032
11.19624405 11.00340293 18.39587647
10.07929174 6.98428398 18.55006048
11.63646230 7.35388886 18.57853869
10.74240284 7.78586636 19.84711397
9.62811659 9.16724219 17.86583345
--------------------------------------------------------------------------------------------------------
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 809781. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 40172. kBytes
fftplans : 58450. kBytes
grid : 171640. kBytes
one-center: 3732. kBytes
wavefun : 505787. 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 1779.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2374
Maximum index for augmentation-charges 1755 (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 : 2172
total energy-change (2. order) : 0.2461497E+05 (-0.7836443E+05)
number of electron 1779.0000000 magnetization
augmentation part 1779.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -784422.11642555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8570.10191051
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.02824683
eigenvalues EBANDS = -6083.27291428
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24614.97180986 eV
energy without entropy = 24615.00005669 energy(sigma->0) = 24614.98122547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2433
total energy-change (2. order) :-0.2232393E+05 (-0.2127221E+05)
number of electron 1779.0000000 magnetization
augmentation part 1779.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -784422.11642555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8570.10191051
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.04580768
eigenvalues EBANDS = -28407.18046448
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2291.04669880 eV
energy without entropy = 2291.09250649 energy(sigma->0) = 2291.06196803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2565
total energy-change (2. order) :-0.4457538E+04 (-0.4410492E+04)
number of electron 1779.0000000 magnetization
augmentation part 1779.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -784422.11642555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8570.10191051
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -32864.70789470
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2166.49134269 eV
energy without entropy = -2166.43492373 energy(sigma->0) = -2166.47253637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4406600E+03 (-0.4399082E+03)
number of electron 1779.0000000 magnetization
augmentation part 1779.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -784422.11642555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8570.10191051
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -33305.36786205
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2607.15131004 eV
energy without entropy = -2607.09489108 energy(sigma->0) = -2607.13250372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) :-0.6006875E+02 (-0.6005331E+02)
number of electron 1778.9998777 magnetization
augmentation part 361.9000626 magnetization
Broyden mixing:
rms(total) = 0.19089E+02 rms(broyden)= 0.19086E+02
rms(prec ) = 0.19905E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -784422.11642555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8570.10191051
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -33365.43661328
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2667.22006127 eV
energy without entropy = -2667.16364231 energy(sigma->0) = -2667.20125495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3042
total energy-change (2. order) : 0.6173017E+03 (-0.4388109E+03)
number of electron 1778.9999598 magnetization
augmentation part 377.8759147 magnetization
Broyden mixing:
rms(total) = 0.87365E+01 rms(broyden)= 0.87266E+01
rms(prec ) = 0.91164E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7671
0.7671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -784653.55524724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8648.35874954
PAW double counting = 164386.85513444 -163491.82949031
entropy T*S EENTRO = 0.05192573
eigenvalues EBANDS = -32327.36892132
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2049.91831325 eV
energy without entropy = -2049.97023898 energy(sigma->0) = -2049.93562183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) : 0.1221458E+02 (-0.1178069E+03)
number of electron 1778.9999199 magnetization
augmentation part 345.1725772 magnetization
Broyden mixing:
rms(total) = 0.52569E+01 rms(broyden)= 0.52554E+01
rms(prec ) = 0.54277E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1175
1.6248 0.6101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -785361.44468131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8625.92294519
PAW double counting = 175049.05365367 -174117.02582213
entropy T*S EENTRO = 0.05125950
eigenvalues EBANDS = -31621.83062004
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2037.70372921 eV
energy without entropy = -2037.75498871 energy(sigma->0) = -2037.72081571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.2765690E+02 (-0.2142891E+02)
number of electron 1778.9999369 magnetization
augmentation part 353.3501284 magnetization
Broyden mixing:
rms(total) = 0.23369E+01 rms(broyden)= 0.23354E+01
rms(prec ) = 0.24478E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1910
2.0790 0.9626 0.5313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -785348.16864579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8621.15318292
PAW double counting = 191079.21242057 -190022.58435341
entropy T*S EENTRO = 0.02292171
eigenvalues EBANDS = -31727.25188964
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2010.04682771 eV
energy without entropy = -2010.06974943 energy(sigma->0) = -2010.05446828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.3174378E+00 (-0.6451576E+01)
number of electron 1778.9999321 magnetization
augmentation part 348.9227754 magnetization
Broyden mixing:
rms(total) = 0.13377E+01 rms(broyden)= 0.13370E+01
rms(prec ) = 0.14186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0903
2.0764 1.1626 0.5612 0.5612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -785787.38509131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8624.35077735
PAW double counting = 199315.09281237 -198132.70841390
entropy T*S EENTRO = 0.05707225
eigenvalues EBANDS = -31416.70608254
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2009.72938987 eV
energy without entropy = -2009.78646213 energy(sigma->0) = -2009.74841396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.1659970E+01 (-0.1291256E+01)
number of electron 1778.9999300 magnetization
augmentation part 347.0975599 magnetization
Broyden mixing:
rms(total) = 0.58910E+00 rms(broyden)= 0.58869E+00
rms(prec ) = 0.61786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1302
2.2059 1.4465 0.8351 0.5817 0.5817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -786068.78704232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8628.30517754
PAW double counting = 200540.00933608 -199297.49352929
entropy T*S EENTRO = 0.03692116
eigenvalues EBANDS = -31197.70981847
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2008.06941939 eV
energy without entropy = -2008.10634055 energy(sigma->0) = -2008.08172644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2922
total energy-change (2. order) : 0.2950843E-01 (-0.3495507E+00)
number of electron 1778.9999291 magnetization
augmentation part 346.6189685 magnetization
Broyden mixing:
rms(total) = 0.38960E+00 rms(broyden)= 0.38860E+00
rms(prec ) = 0.43354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1563
2.4379 1.9135 0.9522 0.5055 0.5643 0.5643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -786264.54792666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8634.02754234
PAW double counting = 201858.42781908 -200552.06365189
entropy T*S EENTRO = 0.04451034
eigenvalues EBANDS = -31071.49774007
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2008.03991096 eV
energy without entropy = -2008.08442130 energy(sigma->0) = -2008.05474774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2922
total energy-change (2. order) :-0.3164646E-01 (-0.4689174E+00)
number of electron 1778.9999295 magnetization
augmentation part 346.2233437 magnetization
Broyden mixing:
rms(total) = 0.19962E+00 rms(broyden)= 0.19871E+00
rms(prec ) = 0.22365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0861
2.6442 1.6572 1.0686 0.6163 0.5813 0.5813 0.4535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -786511.59652221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.25916347
PAW double counting = 202664.69140068 -201311.05435428
entropy T*S EENTRO = 0.03523117
eigenvalues EBANDS = -30875.97601217
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2008.07155742 eV
energy without entropy = -2008.10678859 energy(sigma->0) = -2008.08330114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.8021403E-01 (-0.3390800E-01)
number of electron 1778.9999300 magnetization
augmentation part 346.4177107 magnetization
Broyden mixing:
rms(total) = 0.12101E+00 rms(broyden)= 0.12090E+00
rms(prec ) = 0.14510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0636
2.6232 1.5905 1.0419 1.0419 0.6105 0.5369 0.5320 0.5320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -786542.99915750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.39421984
PAW double counting = 202983.27727417 -201623.90601505
entropy T*S EENTRO = 0.04082001
eigenvalues EBANDS = -30850.36802077
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2007.99134339 eV
energy without entropy = -2008.03216340 energy(sigma->0) = -2008.00495006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) : 0.4630340E-01 (-0.1109217E-01)
number of electron 1778.9999297 magnetization
augmentation part 346.3472689 magnetization
Broyden mixing:
rms(total) = 0.98439E-01 rms(broyden)= 0.98401E-01
rms(prec ) = 0.12362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0694
2.6292 1.5799 1.5799 1.0266 0.6296 0.6296 0.5327 0.5327 0.4842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -786580.32018091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.33468600
PAW double counting = 202957.85048677 -201596.08078083
entropy T*S EENTRO = 0.06054110
eigenvalues EBANDS = -30815.35932803
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2007.94503999 eV
energy without entropy = -2008.00558109 energy(sigma->0) = -2007.96522036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.2305622E-02 (-0.5694381E-02)
number of electron 1778.9999297 magnetization
augmentation part 346.4161533 magnetization
Broyden mixing:
rms(total) = 0.26030E+00 rms(broyden)= 0.25907E+00
rms(prec ) = 0.30549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0166
2.7616 1.5899 1.5899 0.8619 0.8619 0.6016 0.5178 0.5378 0.5378 0.3061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -786618.68534310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.48423704
PAW double counting = 202944.67276729 -201579.33761131
entropy T*S EENTRO = 0.04745897
eigenvalues EBANDS = -30780.69839041
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2007.94734561 eV
energy without entropy = -2007.99480458 energy(sigma->0) = -2007.96316527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.2154688E-01 (-0.1033180E+00)
number of electron 1778.9999297 magnetization
augmentation part 346.3080217 magnetization
Broyden mixing:
rms(total) = 0.90978E-01 rms(broyden)= 0.88602E-01
rms(prec ) = 0.11045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0605
2.6118 2.4742 1.2972 1.2972 0.7356 0.7356 0.5582 0.5582 0.6256 0.5162
0.2559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -786666.31557033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.79569092
PAW double counting = 203015.65751072 -201646.78969563
entropy T*S EENTRO = 0.05907853
eigenvalues EBANDS = -30736.90234885
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2007.92579873 eV
energy without entropy = -2007.98487725 energy(sigma->0) = -2007.94549157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1146472E-01 (-0.2819970E-02)
number of electron 1778.9999297 magnetization
augmentation part 346.2414374 magnetization
Broyden mixing:
rms(total) = 0.59665E-01 rms(broyden)= 0.59625E-01
rms(prec ) = 0.74253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0689
2.8120 2.6116 1.3538 1.3538 0.7699 0.7222 0.7222 0.5558 0.5558 0.5858
0.5232 0.2612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -786739.25415434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.07197257
PAW double counting = 202908.35473474 -201536.22191900
entropy T*S EENTRO = 0.05317668
eigenvalues EBANDS = -30667.48768058
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2007.91433401 eV
energy without entropy = -2007.96751069 energy(sigma->0) = -2007.93205957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1708522E-03 (-0.3778532E-02)
number of electron 1778.9999297 magnetization
augmentation part 346.2882367 magnetization
Broyden mixing:
rms(total) = 0.84576E-01 rms(broyden)= 0.83943E-01
rms(prec ) = 0.10101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0457
2.8166 2.5696 1.4062 1.2791 0.8867 0.8867 0.5297 0.5297 0.6551 0.6551
0.5956 0.5186 0.2658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -786777.51109493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.18055427
PAW double counting = 202901.10811440 -201528.06390628
entropy T*S EENTRO = 0.04119842
eigenvalues EBANDS = -30630.23856495
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2007.91416316 eV
energy without entropy = -2007.95536158 energy(sigma->0) = -2007.92789597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2886
total energy-change (2. order) : 0.1635158E-02 (-0.6073202E-03)
number of electron 1778.9999297 magnetization
augmentation part 346.2800538 magnetization
Broyden mixing:
rms(total) = 0.20192E-01 rms(broyden)= 0.19937E-01
rms(prec ) = 0.27359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
3.1438 3.1438 2.0162 1.4389 1.0917 1.0917 0.6978 0.6978 0.5409 0.5409
0.6390 0.5888 0.5222 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -786808.10723680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.18935263
PAW double counting = 202902.72342107 -201530.43274306
entropy T*S EENTRO = 0.04475423
eigenvalues EBANDS = -30598.89961197
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2007.91252800 eV
energy without entropy = -2007.95728223 energy(sigma->0) = -2007.92744608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.7376028E-02 (-0.7290073E-03)
number of electron 1778.9999298 magnetization
augmentation part 346.2757337 magnetization
Broyden mixing:
rms(total) = 0.13334E-01 rms(broyden)= 0.13267E-01
rms(prec ) = 0.16222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1908
4.1201 2.8059 2.1842 1.5196 1.0170 1.0170 0.7896 0.7896 0.5379 0.5379
0.5998 0.5998 0.5230 0.5555 0.2654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -786880.15238260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.24313949
PAW double counting = 202871.69913876 -201500.43072604
entropy T*S EENTRO = 0.04517589
eigenvalues EBANDS = -30525.89378544
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2007.91990403 eV
energy without entropy = -2007.96507992 energy(sigma->0) = -2007.93496266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.1774040E-02 (-0.2036522E-03)
number of electron 1778.9999298 magnetization
augmentation part 346.2683201 magnetization
Broyden mixing:
rms(total) = 0.18816E-01 rms(broyden)= 0.18709E-01
rms(prec ) = 0.22214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1979
4.5751 2.7149 2.2126 1.5989 1.0088 1.0088 1.0162 0.7893 0.5438 0.5438
0.6462 0.6462 0.5786 0.5282 0.4890 0.2654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -786897.29203213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.28537484
PAW double counting = 202878.07929891 -201506.55222729
entropy T*S EENTRO = 0.04738526
eigenvalues EBANDS = -30509.05901355
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2007.92167807 eV
energy without entropy = -2007.96906332 energy(sigma->0) = -2007.93747315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2940
total energy-change (2. order) :-0.1922268E-02 (-0.7942779E-04)
number of electron 1778.9999298 magnetization
augmentation part 346.2683211 magnetization
Broyden mixing:
rms(total) = 0.12737E-01 rms(broyden)= 0.12736E-01
rms(prec ) = 0.15172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2101
4.9482 2.7924 1.9965 1.6714 1.2086 1.2086 0.8273 0.8273 0.5403 0.5403
0.7828 0.6894 0.6894 0.5730 0.5262 0.4847 0.2654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -786907.21287638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.29593074
PAW double counting = 202882.12188872 -201510.43812529
entropy T*S EENTRO = 0.04673552
eigenvalues EBANDS = -30499.30668956
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2007.92360034 eV
energy without entropy = -2007.97033586 energy(sigma->0) = -2007.93917884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.2316135E-02 (-0.5600716E-04)
number of electron 1778.9999298 magnetization
augmentation part 346.2726497 magnetization
Broyden mixing:
rms(total) = 0.12017E-01 rms(broyden)= 0.11892E-01
rms(prec ) = 0.14571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2317
5.2779 2.8444 1.9233 1.6325 1.6325 1.2703 0.9554 0.9554 0.5419 0.5419
0.7081 0.7081 0.6726 0.6726 0.5780 0.5190 0.2654 0.4705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -786913.74395594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.27166232
PAW double counting = 202877.63037197 -201506.19069725
entropy T*S EENTRO = 0.04461513
eigenvalues EBANDS = -30492.50744861
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2007.92591647 eV
energy without entropy = -2007.97053160 energy(sigma->0) = -2007.94078818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.2478487E-02 (-0.3682680E-04)
number of electron 1778.9999298 magnetization
augmentation part 346.2694413 magnetization
Broyden mixing:
rms(total) = 0.31811E-02 rms(broyden)= 0.31057E-02
rms(prec ) = 0.41442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3056
6.2113 2.9092 2.4669 1.9285 1.6819 1.0946 1.0946 0.8885 0.8885 0.5416
0.5416 0.7239 0.7239 0.6490 0.6490 0.5688 0.5212 0.2654 0.4578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -786920.10290669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.25725395
PAW double counting = 202879.64318392 -201508.43085437
entropy T*S EENTRO = 0.04596199
eigenvalues EBANDS = -30485.91056967
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2007.92839496 eV
energy without entropy = -2007.97435695 energy(sigma->0) = -2007.94371562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) :-0.2221529E-02 (-0.2267623E-04)
number of electron 1778.9999298 magnetization
augmentation part 346.2715509 magnetization
Broyden mixing:
rms(total) = 0.24535E-02 rms(broyden)= 0.24509E-02
rms(prec ) = 0.30085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3449
6.8762 3.1165 2.7625 2.0328 1.4064 1.4064 1.1927 0.9073 0.9073 0.7254
0.7254 0.5418 0.5418 0.2654 0.6380 0.6380 0.6607 0.5715 0.5228 0.4584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -786925.81905852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.25551996
PAW double counting = 202883.66914854 -201512.52851902
entropy T*S EENTRO = 0.04593228
eigenvalues EBANDS = -30480.12317563
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2007.93061649 eV
energy without entropy = -2007.97654876 energy(sigma->0) = -2007.94592725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2301
total energy-change (2. order) :-0.1154550E-02 (-0.7974292E-05)
number of electron 1778.9999298 magnetization
augmentation part 346.2699025 magnetization
Broyden mixing:
rms(total) = 0.22523E-02 rms(broyden)= 0.22492E-02
rms(prec ) = 0.28154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3495
7.2058 3.2747 2.7607 2.1452 1.4749 1.4749 0.9766 0.9766 1.0686 0.7668
0.7668 0.5418 0.5418 0.6797 0.6797 0.2654 0.5986 0.5986 0.5639 0.5228
0.4554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -786927.65795381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.26056637
PAW double counting = 202884.74821102 -201513.53802372
entropy T*S EENTRO = 0.04600074
eigenvalues EBANDS = -30478.36010753
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2007.93177104 eV
energy without entropy = -2007.97777177 energy(sigma->0) = -2007.94710461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.6868299E-03 (-0.4097028E-05)
number of electron 1778.9999298 magnetization
augmentation part 346.2692937 magnetization
Broyden mixing:
rms(total) = 0.13403E-02 rms(broyden)= 0.13313E-02
rms(prec ) = 0.16001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3791
7.4843 3.5873 2.8626 2.1285 1.6344 1.6344 1.1062 1.1062 0.9009 0.9009
0.9384 0.7061 0.7061 0.5416 0.5416 0.2654 0.5758 0.5758 0.5845 0.5845
0.5200 0.4552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -786928.02748628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.26041613
PAW double counting = 202883.98618680 -201512.71288885
entropy T*S EENTRO = 0.04575379
eigenvalues EBANDS = -30478.05397537
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2007.93245787 eV
energy without entropy = -2007.97821166 energy(sigma->0) = -2007.94770913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.7976623E-03 (-0.5253297E-05)
number of electron 1778.9999298 magnetization
augmentation part 346.2694058 magnetization
Broyden mixing:
rms(total) = 0.94877E-03 rms(broyden)= 0.94858E-03
rms(prec ) = 0.10806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
7.9185 4.3670 2.7924 2.3634 2.2523 1.4301 1.4301 0.9246 0.9246 0.9823
0.9823 0.7170 0.7170 0.5416 0.5416 0.2654 0.6260 0.6260 0.6369 0.5700
0.5220 0.5315 0.4543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -786928.16605329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.25846534
PAW double counting = 202884.50589599 -201513.16327847
entropy T*S EENTRO = 0.04578846
eigenvalues EBANDS = -30477.98360947
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2007.93325553 eV
energy without entropy = -2007.97904399 energy(sigma->0) = -2007.94851835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.3394571E-03 (-0.2378237E-05)
number of electron 1778.9999298 magnetization
augmentation part 346.2703054 magnetization
Broyden mixing:
rms(total) = 0.51448E-03 rms(broyden)= 0.51380E-03
rms(prec ) = 0.59776E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4447
8.1132 4.7906 2.7497 2.7497 2.0852 1.4467 1.4467 1.0672 0.9461 0.9461
0.8162 0.8162 0.7143 0.7143 0.5416 0.5416 0.2654 0.6138 0.6138 0.5845
0.5845 0.5228 0.5483 0.4537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -786928.17488293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.25642423
PAW double counting = 202883.75751236 -201512.42323998
entropy T*S EENTRO = 0.04577251
eigenvalues EBANDS = -30477.96471709
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2007.93359499 eV
energy without entropy = -2007.97936749 energy(sigma->0) = -2007.94885249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1635
total energy-change (2. order) :-0.8847745E-04 (-0.5095418E-06)
number of electron 1778.9999298 magnetization
augmentation part 346.2701311 magnetization
Broyden mixing:
rms(total) = 0.37208E-03 rms(broyden)= 0.37141E-03
rms(prec ) = 0.42444E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
8.3684 5.1152 2.8094 2.8094 2.1618 1.4715 1.4715 1.0827 0.9424 0.9424
1.0266 1.0266 0.7352 0.7352 0.5416 0.5416 0.2654 0.6339 0.6339 0.5985
0.5985 0.5697 0.5224 0.4546 0.4846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -786928.16997432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.25632807
PAW double counting = 202883.01046327 -201511.69072008
entropy T*S EENTRO = 0.04580826
eigenvalues EBANDS = -30477.95512457
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2007.93368346 eV
energy without entropy = -2007.97949172 energy(sigma->0) = -2007.94895288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.6737639E-04 (-0.4552491E-06)
number of electron 1778.9999298 magnetization
augmentation part 346.2700151 magnetization
Broyden mixing:
rms(total) = 0.81758E-03 rms(broyden)= 0.81568E-03
rms(prec ) = 0.95163E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
8.4995 5.3623 2.8511 2.8511 2.1994 1.6916 1.3681 1.3681 1.0662 1.0662
0.9373 0.9373 0.2654 0.5417 0.5417 0.7164 0.7164 0.7152 0.7152 0.5876
0.5876 0.6137 0.5701 0.5204 0.4535 0.4783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -786928.23679132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.25724981
PAW double counting = 202883.14864775 -201511.82523769
entropy T*S EENTRO = 0.04587399
eigenvalues EBANDS = -30477.89302929
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2007.93375084 eV
energy without entropy = -2007.97962483 energy(sigma->0) = -2007.94904217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1563
total energy-change (2. order) :-0.4047871E-04 (-0.2548261E-06)
number of electron 1778.9999298 magnetization
augmentation part 346.2700320 magnetization
Broyden mixing:
rms(total) = 0.41915E-03 rms(broyden)= 0.41867E-03
rms(prec ) = 0.48735E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4880
8.5933 5.6872 2.8785 2.8785 2.3202 1.9843 1.4500 1.4500 0.9515 0.9515
1.0629 1.0629 0.8455 0.8455 0.7216 0.7216 0.5416 0.5416 0.2654 0.6124
0.6124 0.6001 0.6001 0.5607 0.5216 0.4530 0.4628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -786928.24336171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.25730660
PAW double counting = 202883.12728113 -201511.80774642
entropy T*S EENTRO = 0.04583393
eigenvalues EBANDS = -30477.88264075
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2007.93379132 eV
energy without entropy = -2007.97962525 energy(sigma->0) = -2007.94906929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1518
total energy-change (2. order) :-0.2440464E-04 (-0.2450327E-06)
number of electron 1778.9999298 magnetization
augmentation part 346.2700845 magnetization
Broyden mixing:
rms(total) = 0.12043E-03 rms(broyden)= 0.11409E-03
rms(prec ) = 0.14651E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4886
8.6540 5.8834 3.1152 2.5856 2.5856 1.8657 1.7422 1.2079 1.1851 1.1851
0.9535 0.9535 0.9292 0.9292 0.7160 0.7160 0.5416 0.5416 0.2654 0.6307
0.6307 0.6364 0.6364 0.5802 0.5802 0.5217 0.4569 0.4514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -786928.24479811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.25689080
PAW double counting = 202883.17737761 -201511.86080005
entropy T*S EENTRO = 0.04579018
eigenvalues EBANDS = -30477.87781206
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2007.93381572 eV
energy without entropy = -2007.97960590 energy(sigma->0) = -2007.94907911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1473
total energy-change (2. order) :-0.1263508E-04 (-0.1534574E-06)
number of electron 1778.9999298 magnetization
augmentation part 346.2700833 magnetization
Broyden mixing:
rms(total) = 0.21363E-03 rms(broyden)= 0.21299E-03
rms(prec ) = 0.25571E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4840
8.7018 6.0014 3.1763 2.5176 2.5176 2.0521 1.7031 1.4501 1.2472 1.2472
0.9483 0.9483 0.8941 0.8792 0.8792 0.7204 0.7204 0.5416 0.5416 0.2654
0.6601 0.6601 0.6137 0.6137 0.5720 0.5216 0.5398 0.4551 0.4461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -786928.27007835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.25677586
PAW double counting = 202883.29866631 -201511.97901995
entropy T*S EENTRO = 0.04577937
eigenvalues EBANDS = -30477.85548751
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2007.93382836 eV
energy without entropy = -2007.97960773 energy(sigma->0) = -2007.94908815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) :-0.6237591E-05 (-0.8967839E-07)
number of electron 1778.9999298 magnetization
augmentation part 346.2700833 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 623502.28749515
-Hartree energ DENC = -786928.29548201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.25678837
PAW double counting = 202883.31598546 -201511.99539441
entropy T*S EENTRO = 0.04578210
eigenvalues EBANDS = -30477.83105002
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2007.93383459 eV
energy without entropy = -2007.97961670 energy(sigma->0) = -2007.94909530
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0397 0.7215 0.9892 0.7089 0.6991 0.5201
(the norm of the test charge is 1.0000)
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51 -81.4069 52 -81.0758 53 -81.1155 54 -81.4556 55 -81.3828
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61 -81.1326 62 -81.5390 63 -81.3853 64 -81.5305 65 -81.3560
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86 -74.5395 87 -74.5322 88 -73.7455 89 -75.2454 90 -74.5642
91 -74.5701 92 -75.1369 93 -74.8875 94 -74.0443 95 -74.0354
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116 -74.2868 117 -73.7462 118 -74.3610 119 -74.5493 120 -73.7474
121 -75.2196 122 -74.5647 123 -74.5679 124 -75.2267 125 -74.8697
126 -74.0581 127 -74.0299 128 -74.8848 129 -74.2845 130 -74.4064
131 -74.4194 132 -74.2841 133 -73.7467 134 -74.5416 135 -74.5339
136 -73.7461 137 -74.7162 138 -74.5671 139 -74.5676 140 -75.2018
141 -74.7734 142 -74.1249 143 -74.0036 144 -74.8793 145 -74.3026
146 -74.4144 147 -74.4070 148 -74.2890 149 -73.7482 150 -74.2511
151 -74.4734 152 -73.7474 153 -75.1921 154 -74.5661 155 -74.5703
156 -74.7781 157 -74.8928 158 -74.0600 159 -74.0836 160 -74.7591
161 -74.2877 162 -74.4259 163 -74.4089 164 -74.3065 165 -73.7469
166 -74.4331 167 -74.2346 168 -73.7483 169 -75.2195 170 -74.5654
171 -74.5677 172 -75.2176 173 -74.8916 174 -74.0720 175 -74.0233
176 -74.8571 177 -74.2829 178 -74.4315 179 -74.4156 180 -74.2877
181 -73.7453 182 -74.5175 183 -74.5572 184 -73.7465 185 -75.2584
186 -74.5653 187 -74.5703 188 -75.2213 189 -74.8707 190 -74.0856
191 -74.0408 192 -74.9019 193 -74.2979 194 -74.4341 195 -74.4288
196 -74.2851 197 -73.7472 198 -74.5922 199 -74.3655 200 -73.7454
201 -75.1713 202 -74.5649 203 -74.5682 204 -75.1870 205 -74.8601
206 -74.0552 207 -74.0450 208 -74.8812 209 -74.2867 210 -74.4216
211 -74.4400 212 -74.2918 213 -73.7478 214 -74.5528 215 -74.4678
216 -73.7470 217 -73.9122 218 -88.5105 219 -68.8122 220 -52.7705
221 -53.3244 222 -52.7187 223 -53.9879 224 -53.7859 225 -36.7640
226 -36.7403 227 -37.1139 228 -37.3031 229 -37.3490 230 -37.7924
231 -37.3608 232 -37.0342 233 -36.9265 234 -38.3695 235 -38.4008
236 -37.4785 237 -37.4137 238 -37.9175 239 -38.1663 240 -38.0577
E-fermi : -0.1732 XC(G=0): -6.4845 alpha+bet : -6.8242
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 3562.86108 3562.86108 3562.86108
Ewald 704308.38266703343.62586************ 128.65712 6.72746 -74.84504
Hartree752698.04928751707.79117************ -9.30386 2.02281 -89.97362
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Total -68.2355302 -76.9290663 -115.0031354 4.4181407 1.6381453 1.1414880
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VOLUME and BASIS-vectors are now :
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-----------------------------------------------------------------------------------------------
0.647E-01 0.382E+01 0.128E+03 0.160E-11 0.165E-11 0.227E-11 -.909E-01 -.374E+01 -.129E+03 0.211E-02 -.627E-03 0.184E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.82786 2.24995 14.69501 -0.000108 0.007110 -0.019602
2.28858 4.56224 6.82506 0.006626 0.000649 -2.343329
13.80538 2.26779 11.46210 -0.013100 0.002212 0.028575
2.28858 4.56224 9.76705 -0.052996 0.075309 -0.883836
13.81803 2.25635 8.29605 0.027399 -0.029250 1.424027
2.29333 4.57880 12.63377 0.019158 -0.012227 -0.000045
13.81803 2.25635 5.35406 -0.001784 0.002432 3.303813
2.30370 4.57056 15.50066 0.018356 -0.032299 -0.041584
0.00517 6.83889 14.64691 0.102376 -0.112939 -0.106771
2.28858 9.17402 6.82506 -0.004863 -0.000644 -2.345319
13.80745 6.88183 11.45792 0.000722 -0.011462 -0.001486
2.28858 9.17402 9.76705 -0.079546 0.061216 -0.960561
13.81803 6.86813 8.29605 0.039472 -0.045863 1.408386
2.27027 9.18637 12.63406 0.046292 -0.001373 -0.003905
13.81803 6.86813 5.35406 -0.005222 -0.013340 3.311218
2.28379 9.17413 15.49943 0.069027 0.029656 -0.021297
13.79397 11.46392 14.69764 0.078489 0.108773 0.017324
2.28858 13.78580 6.82506 -0.012174 -0.006465 -2.348194
13.79588 11.49013 11.47188 0.009615 0.012697 0.007407
2.28858 13.78580 9.76705 -0.101395 0.074638 -0.949721
13.81803 11.47991 8.29605 0.043439 -0.020488 1.484565
2.25955 13.80436 12.63142 0.027059 -0.017982 0.015171
13.81803 11.47991 5.35406 -0.000760 0.005506 3.316702
2.27967 13.77598 15.50662 0.041690 -0.031753 -0.036936
4.58334 2.25204 14.68413 0.005113 0.007680 -0.051590
6.90036 4.56224 6.82506 -0.003820 -0.006101 -2.354173
4.58222 2.26931 11.46196 0.014072 -0.001806 0.032907
6.90036 4.56224 9.76705 -0.114853 0.091726 -0.934899
4.59447 2.25635 8.29605 0.041929 -0.011943 1.439248
6.88698 4.57746 12.63291 -0.017050 0.020266 0.012827
4.59447 2.25635 5.35406 0.008692 0.008401 3.312424
6.89734 4.55378 15.50285 -0.019257 0.039095 -0.015706
4.64071 6.91304 14.70475 0.106825 0.071375 -0.044176
6.90036 9.17402 6.82506 -0.005125 -0.006833 -2.379449
4.59696 6.89813 11.47866 0.022716 0.013529 0.041050
6.90036 9.17402 9.76705 -0.087096 0.081734 -0.324945
4.59447 6.86813 8.29605 0.002143 -0.069575 1.509372
6.87791 9.17832 12.73094 -0.025347 0.013814 0.077875
4.59447 6.86813 5.35406 0.001586 -0.009703 3.313609
6.92210 9.19559 15.74285 -0.052709 0.018024 1.318160
4.54318 11.52018 14.60731 0.133045 -0.129065 0.111084
6.90036 13.78580 6.82506 0.003453 -0.000983 -2.344840
4.58455 11.48601 11.44608 0.023027 -0.007805 0.074969
6.90036 13.78580 9.76705 -0.040313 0.059640 -0.954645
4.59447 11.47991 8.29605 0.012014 -0.001056 1.343823
6.88416 13.79915 12.63367 -0.019529 -0.005470 0.007031
4.59447 11.47991 5.35406 0.009626 0.005628 3.313886
6.88728 13.78810 15.50628 -0.018144 -0.035600 -0.081738
9.19962 2.25148 14.67413 -0.003922 0.022734 -0.037112
11.51214 4.56224 6.82506 0.008201 -0.006846 -2.344352
9.19188 2.26439 11.46212 -0.006388 0.009337 0.022256
11.51214 4.56224 9.76705 -0.074709 0.058373 -1.008152
9.20625 2.25635 8.29605 0.023725 -0.021663 1.452606
11.50899 4.56125 12.62549 -0.003139 -0.004208 0.010984
9.20625 2.25635 5.35406 -0.004564 0.006167 3.318934
11.51807 4.54247 15.49663 -0.033195 0.035279 0.011495
9.25410 6.81605 14.61138 -0.222847 0.006609 0.159693
11.51214 9.17402 6.82506 0.015203 0.012252 -2.365567
9.19495 6.89454 11.45109 -0.034253 -0.013921 0.052200
11.51214 9.17402 9.76705 -0.060080 0.089033 -0.761294
9.20625 6.86813 8.29605 0.036977 -0.092141 1.357608
11.50612 9.19570 12.66641 -0.002567 0.011360 -0.130647
9.20625 6.86813 5.35406 -0.007595 -0.012351 3.314532
11.49351 9.13488 15.58144 -0.361804 0.057414 -0.178760
9.14745 11.47483 14.66893 -0.163922 -0.029387 -0.083461
11.51214 13.78580 6.82506 0.009209 -0.007636 -2.344862
9.17576 11.46647 11.46861 -0.029219 -0.004276 0.010658
11.51214 13.78580 9.76705 -0.061611 0.049535 -0.890583
9.20625 11.47991 8.29605 0.051437 0.030906 1.439087
11.48643 13.78688 12.63206 -0.004247 -0.002303 -0.000681
9.20625 11.47991 5.35406 0.001401 0.004200 3.310439
11.49966 13.78586 15.49754 0.020922 -0.015484 -0.024272
1.36368 3.63096 14.29658 -0.006929 0.025239 0.006805
3.58956 3.26126 6.82506 2.310694 -2.309187 -0.858335
0.98760 1.25144 6.82506 -2.313054 2.323079 -0.858458
3.20769 0.87766 14.28694 0.014367 0.014723 0.002070
1.37744 3.64986 11.31582 -0.004553 0.010830 -0.009106
3.58956 3.26126 9.76705 1.767290 -1.770963 0.181789
0.98760 1.25144 9.76705 -1.742665 1.751008 0.110371
3.19055 0.86944 11.31163 0.006365 0.012328 -0.009545
1.28367 3.55733 8.29605 1.811776 1.809109 0.163726
3.68074 3.16974 12.81634 -0.018609 -0.001111 0.003384
0.88588 1.35040 12.82120 -0.006162 0.000372 0.004842
3.29349 0.95537 8.29605 -1.821489 -1.822078 0.165592
1.28367 3.55733 5.35406 -0.349990 -0.350947 -0.239978
3.60320 3.23426 15.89430 0.004782 0.021057 0.017736
0.96308 1.27109 15.90579 -0.013609 0.020822 0.010824
3.29349 0.95537 5.35406 0.343574 0.346336 -0.239484
1.36853 8.23762 14.28078 -0.062076 -0.045631 -0.002728
3.58956 7.87304 6.82506 2.313663 -2.311460 -0.865626
0.98760 5.86322 6.82506 -2.314306 2.303770 -0.857035
3.22149 5.49496 14.28856 -0.008358 -0.025411 0.010355
1.37289 8.25853 11.30561 -0.015776 -0.011123 0.001089
3.58956 7.87304 9.76705 1.805052 -1.748398 0.203450
0.98760 5.86322 9.76705 -1.729712 1.715189 0.112901
3.20406 5.48101 11.31225 0.008141 -0.011691 -0.003297
1.28367 8.16911 8.29605 1.794175 1.801443 0.145162
3.68498 7.79053 12.82146 -0.031362 0.015713 -0.012564
0.89281 5.95943 12.81010 -0.015544 0.008301 0.032497
3.29349 5.56715 8.29605 -1.816057 -1.805171 0.153742
1.28367 8.16911 5.35406 -0.350470 -0.343945 -0.242228
3.58456 7.86676 15.90598 -0.029495 0.015698 0.045777
0.97833 5.86394 15.89059 -0.049198 0.037708 -0.022128
3.29349 5.56715 5.35406 0.344714 0.357710 -0.240901
1.34607 12.85250 14.28896 -0.037271 -0.028934 0.001578
3.58956 12.48482 6.82506 2.319896 -2.310732 -0.849500
0.98760 10.47500 6.82506 -2.310753 2.310243 -0.867232
3.16318 10.11754 14.26342 -0.050545 -0.039939 -0.001306
1.36268 12.87805 11.30997 -0.018238 -0.013121 -0.008694
3.58956 12.48482 9.76705 1.787068 -1.784604 0.186174
0.98760 10.47500 9.76705 -1.738649 1.719002 0.110434
3.19510 10.09041 11.30975 -0.007904 -0.023517 0.001453
1.28367 12.78089 8.29605 1.812425 1.801357 0.155168
3.66812 12.40015 12.78303 -0.023868 0.008275 -0.037457
0.87328 10.56332 12.81371 -0.008319 0.008451 0.010144
3.29349 10.17893 8.29605 -1.789876 -1.790064 0.150032
1.28367 12.78089 5.35406 -0.350536 -0.358727 -0.241250
3.57048 12.49602 15.90627 -0.058428 0.072490 0.054885
0.96209 10.48671 15.90790 -0.045555 0.005228 -0.012583
3.29349 10.17893 5.35406 0.346032 0.352420 -0.242900
5.95956 3.62573 14.29347 0.013023 0.010861 -0.001170
8.20134 3.26126 6.82506 2.307646 -2.306664 -0.860080
5.59938 1.25144 6.82506 -2.304564 2.317911 -0.858058
7.82168 0.88424 14.28895 -0.001867 0.017814 0.003969
5.97961 3.65045 11.30860 0.019637 0.013694 -0.005540
8.20134 3.26126 9.76705 1.778609 -1.781273 0.190964
5.59938 1.25144 9.76705 -1.743767 1.739591 0.124383
7.81141 0.86316 11.30782 -0.001058 0.018324 -0.004154
5.89546 3.55733 8.29605 1.797551 1.797235 0.149750
8.28758 3.16189 12.80767 -0.005059 -0.009879 -0.002389
5.50056 1.35263 12.80699 -0.007687 -0.009708 0.002175
7.90527 0.95537 8.29605 -1.808626 -1.815249 0.153814
5.89546 3.55733 5.35406 -0.356117 -0.350923 -0.240083
8.21141 3.22914 15.88919 -0.000775 0.009399 0.017287
5.56910 1.27647 15.89512 0.017094 0.004975 0.030859
7.90527 0.95537 5.35406 0.350625 0.346055 -0.239958
5.96723 8.23976 14.39384 -0.098681 -0.118210 -0.108351
8.20134 7.87304 6.82506 2.307939 -2.308700 -0.855719
5.59938 5.86322 6.82506 -2.302217 2.305408 -0.864779
7.83439 5.44035 14.26899 -0.021189 -0.016759 -0.001162
5.99252 8.27073 11.34896 0.007939 -0.016111 -0.027284
8.20134 7.87304 9.76705 1.779190 -1.752013 0.273858
5.59938 5.86322 9.76705 -1.681797 1.734455 0.107342
7.80931 5.47826 11.31155 -0.004892 -0.011150 -0.002853
5.89546 8.16911 8.29605 1.853908 1.863173 0.212970
8.29862 7.77259 12.81840 0.024608 0.006982 -0.025893
5.50845 5.96617 12.82717 -0.007003 -0.017070 -0.007981
7.90527 5.56715 8.29605 -1.785448 -1.779598 0.155865
5.89546 8.16911 5.35406 -0.353185 -0.340222 -0.236075
8.27427 7.77251 15.72672 0.213064 -0.189728 -0.223299
5.58532 5.85866 15.90590 0.017904 -0.041696 0.006588
7.90527 5.56715 5.35406 0.353207 0.359079 -0.241551
5.95577 12.89320 14.26975 0.048122 0.047562 0.006434
8.20134 12.48482 6.82506 2.311675 -2.311755 -0.854980
5.59938 10.47500 6.82506 -2.299278 2.309638 -0.857977
7.81650 10.11519 14.38244 0.152459 0.160267 -0.134236
5.98278 12.87465 11.30949 0.027910 0.010489 -0.002851
8.20134 12.48482 9.76705 1.752807 -1.822227 0.202674
5.59938 10.47500 9.76705 -1.699698 1.705160 0.178059
7.79965 10.07716 11.35519 0.022659 0.006807 -0.023589
5.89546 12.78089 8.29605 1.786409 1.777213 0.156781
8.28423 12.39243 12.81367 0.001241 -0.004805 0.004172
5.49044 10.57456 12.81227 -0.013617 0.008688 -0.039543
7.90527 10.17893 8.29605 -1.844985 -1.852632 0.220193
5.89546 12.78089 5.35406 -0.358167 -0.361000 -0.242053
8.19772 12.50944 15.90940 0.015749 0.029378 0.010279
5.48789 10.53010 15.72138 -0.235154 0.221569 -0.226419
7.90527 10.17893 5.35406 0.349146 0.348487 -0.238639
10.58064 3.62007 14.27822 -0.007999 0.003679 -0.008371
12.81313 3.26126 6.82506 2.306515 -2.310084 -0.855315
10.21116 1.25144 6.82506 -2.318116 2.317336 -0.861834
12.44310 0.88038 14.29694 -0.007707 0.012350 -0.002560
10.60009 3.64295 11.30487 -0.011635 0.010423 -0.002497
12.81313 3.26126 9.76705 1.801439 -1.801521 0.198277
10.21116 1.25144 9.76705 -1.732909 1.721473 0.107611
12.42455 0.86188 11.31490 -0.010202 0.011621 -0.003999
10.50723 3.55733 8.29605 1.814093 1.806041 0.153422
12.90379 3.16721 12.80935 0.018200 -0.007892 -0.006378
10.10849 1.34807 12.81412 0.021787 -0.014921 0.006597
12.51705 0.95537 8.29605 -1.796554 -1.811746 0.159079
10.50723 3.55733 5.35406 -0.348127 -0.351952 -0.239523
12.83689 3.22847 15.90325 0.010648 0.004245 0.004766
10.19016 1.27429 15.88773 0.005738 0.002772 0.020916
12.51705 0.95537 5.35406 0.357824 0.346326 -0.240058
10.61870 8.22387 14.30339 0.252444 0.250886 0.149593
12.81313 7.87304 6.82506 2.300078 -2.311364 -0.858194
10.21116 5.86322 6.82506 -2.327851 2.313834 -0.848057
12.44585 5.46998 14.27424 0.038147 0.037273 -0.005927
10.60153 8.27048 11.32970 0.018101 0.019267 0.020388
12.81313 7.87304 9.76705 1.746166 -1.770460 0.226992
10.21116 5.86322 9.76705 -1.744626 1.757048 0.113762
12.42807 5.47211 11.30724 -0.000339 0.001377 -0.003923
10.50723 8.16911 8.29605 1.812912 1.819456 0.190342
12.91169 7.78095 12.80730 -0.003326 0.033339 0.033325
10.12051 5.94916 12.78633 0.031341 -0.001484 -0.023503
12.51705 5.56715 8.29605 -1.793830 -1.798618 0.157171
10.50723 8.16911 5.35406 -0.348171 -0.343725 -0.239983
12.87305 7.82577 15.83244 -0.254096 0.215188 0.325926
10.23123 5.82878 15.90810 0.050808 -0.020045 0.029096
12.51705 5.56715 5.35406 0.359252 0.358060 -0.240360
10.57379 12.87979 14.27865 0.002813 -0.005491 0.004392
12.81313 12.48482 6.82506 2.300740 -2.302698 -0.863795
10.21116 10.47500 6.82506 -2.324079 2.309941 -0.861048
12.44138 10.09960 14.34985 -0.215183 -0.236553 0.142605
10.59166 12.87041 11.31117 -0.007495 -0.010512 -0.003530
12.81313 12.48482 9.76705 1.740744 -1.773553 0.191018
10.21116 10.47500 9.76705 -1.768249 1.686954 0.161955
12.41908 10.09017 11.32040 -0.027739 -0.026816 0.020679
10.50723 12.78089 8.29605 1.800402 1.781749 0.151670
12.89391 12.38635 12.82511 0.013220 -0.021201 0.014606
10.10959 10.56840 12.82259 0.046253 -0.014892 0.025423
12.51705 10.17893 8.29605 -1.820906 -1.831208 0.178489
10.50723 12.78089 5.35406 -0.349474 -0.360857 -0.242665
12.81932 12.47315 15.90657 0.001705 -0.028639 -0.019231
10.18657 10.53321 15.82169 0.227696 -0.177220 0.121549
12.51705 10.17893 5.35406 0.355565 0.348751 -0.239844
7.04475 9.31477 17.57573 -0.362820 0.295717 2.818382
6.41875 9.61368 19.45037 -0.301104 -0.032351 -4.102534
10.55164 9.01127 18.35215 -2.997806 -0.400006 -3.704139
5.01050 8.44427 19.55233 0.574533 -0.541503 -0.245427
7.44731 9.33212 20.91234 1.502377 -0.504316 -0.926981
5.88209 11.38441 19.34579 1.160917 -1.253234 -0.422805
11.40412 10.04041 18.77281 -3.407406 0.584666 -2.537016
10.75754 7.70910 18.86941 -2.001361 1.557311 -2.315332
4.44065 8.49645 18.65056 -0.630052 -0.064803 -0.922361
5.32237 7.40614 19.69737 0.153762 -0.185367 -0.061040
4.37156 8.68945 20.36631 -0.799636 0.369744 1.071679
7.80523 8.30913 20.95875 0.370198 -0.431700 -0.016319
8.27515 10.01990 20.90866 0.812478 0.348797 0.199979
6.89786 9.48738 21.79779 -1.113768 0.403555 1.261184
5.31603 11.61677 20.18099 -1.374156 0.611724 2.071564
6.68864 12.06867 19.29568 1.282675 0.821741 0.053016
5.30542 11.56851 18.49120 -1.149802 0.101765 -1.602048
11.40625 10.14643 19.74300 0.067251 0.482346 5.924167
12.29188 9.76480 18.47568 5.590135 -1.020924 -1.390360
11.19624 11.00340 18.39588 -0.611954 1.156609 -1.026909
10.07929 6.98428 18.55006 -1.753254 -0.961295 -0.762963
11.63646 7.35389 18.57854 4.449648 -1.633829 -1.225061
10.74240 7.78587 19.84711 -0.072957 -0.113143 5.600443
9.62812 9.16724 17.86583 1.038360 0.286498 0.952982
-----------------------------------------------------------------------------------
total drift: -0.024043 0.076816 -0.178359
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2007.9338345950 eV
energy without entropy= -2007.9796166990 energy(sigma->0) = -2007.94909530
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.4 %
volume of typ 2: 5.0 %
volume of typ 3: 0.1 %
volume of typ 4: 0.0 %
volume of typ 5: 0.2 %
volume of typ 6: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 2.256 6.496 2.137 10.889
2 2.266 6.574 2.112 10.953
3 2.259 6.513 2.088 10.860
4 2.272 6.605 2.163 11.040
5 2.268 6.585 2.123 10.977
6 2.275 6.569 2.174 11.019
7 2.207 6.434 2.141 10.782
8 2.307 6.530 2.399 11.235
9 2.258 6.506 2.139 10.904
10 2.266 6.574 2.112 10.953
11 2.261 6.516 2.094 10.871
12 2.273 6.609 2.167 11.049
13 2.268 6.585 2.123 10.977
14 2.276 6.576 2.173 11.026
15 2.207 6.434 2.141 10.782
16 2.306 6.529 2.392 11.227
17 2.254 6.492 2.121 10.868
18 2.266 6.574 2.112 10.953
19 2.261 6.514 2.095 10.870
20 2.272 6.607 2.165 11.044
21 2.268 6.585 2.123 10.976
22 2.277 6.572 2.177 11.026
23 2.207 6.434 2.141 10.782
24 2.307 6.537 2.398 11.242
25 2.256 6.498 2.136 10.890
26 2.266 6.574 2.112 10.953
27 2.260 6.515 2.093 10.869
28 2.272 6.607 2.166 11.045
29 2.268 6.585 2.123 10.977
30 2.276 6.572 2.174 11.022
31 2.207 6.434 2.141 10.782
32 2.305 6.527 2.390 11.222
33 2.255 6.491 2.122 10.868
34 2.266 6.574 2.113 10.953
35 2.259 6.509 2.091 10.860
36 2.267 6.592 2.142 11.002
37 2.268 6.585 2.122 10.976
38 2.261 6.538 2.089 10.888
39 2.207 6.434 2.141 10.782
40 2.276 6.558 2.222 11.055
41 2.262 6.516 2.183 10.961
42 2.266 6.574 2.112 10.953
43 2.260 6.517 2.091 10.868
44 2.273 6.608 2.167 11.048
45 2.268 6.586 2.124 10.978
46 2.276 6.574 2.173 11.024
47 2.207 6.434 2.141 10.782
48 2.305 6.532 2.392 11.230
49 2.256 6.498 2.128 10.882
50 2.266 6.574 2.112 10.953
51 2.261 6.516 2.097 10.874
52 2.273 6.609 2.168 11.050
53 2.268 6.585 2.123 10.977
54 2.278 6.576 2.181 11.034
55 2.207 6.434 2.141 10.782
56 2.308 6.540 2.401 11.248
57 2.262 6.515 2.179 10.956
58 2.266 6.574 2.112 10.953
59 2.259 6.514 2.088 10.861
60 2.271 6.602 2.158 11.031
61 2.268 6.586 2.124 10.977
62 2.271 6.558 2.148 10.977
63 2.207 6.434 2.141 10.782
64 2.283 6.492 2.292 11.068
65 2.260 6.505 2.143 10.908
66 2.266 6.574 2.112 10.953
67 2.258 6.509 2.085 10.852
68 2.272 6.606 2.164 11.041
69 2.268 6.585 2.123 10.976
70 2.276 6.570 2.176 11.022
71 2.207 6.434 2.141 10.782
72 2.307 6.527 2.399 11.233
73 1.267 2.862 0.004 4.133
74 1.267 2.850 0.003 4.120
75 1.267 2.850 0.003 4.120
76 1.266 2.865 0.004 4.135
77 1.265 2.868 0.004 4.137
78 1.265 2.846 0.003 4.114
79 1.266 2.844 0.003 4.112
80 1.265 2.869 0.004 4.138
81 1.266 2.860 0.003 4.129
82 1.266 2.843 0.003 4.111
83 1.265 2.845 0.003 4.113
84 1.266 2.860 0.003 4.129
85 1.274 2.794 0.003 4.070
86 1.271 2.821 0.004 4.096
87 1.271 2.821 0.004 4.096
88 1.274 2.794 0.003 4.070
89 1.267 2.866 0.004 4.137
90 1.267 2.850 0.003 4.120
91 1.267 2.850 0.003 4.120
92 1.268 2.858 0.004 4.130
93 1.265 2.871 0.004 4.139
94 1.265 2.845 0.003 4.113
95 1.266 2.844 0.003 4.113
96 1.265 2.867 0.004 4.136
97 1.266 2.860 0.003 4.129
98 1.266 2.840 0.003 4.109
99 1.264 2.846 0.003 4.114
100 1.266 2.860 0.003 4.129
101 1.274 2.794 0.003 4.070
102 1.270 2.821 0.003 4.095
103 1.271 2.821 0.004 4.096
104 1.274 2.794 0.003 4.070
105 1.267 2.862 0.004 4.133
106 1.267 2.850 0.003 4.120
107 1.267 2.850 0.003 4.120
108 1.267 2.868 0.004 4.140
109 1.265 2.869 0.004 4.138
110 1.265 2.847 0.003 4.115
111 1.266 2.843 0.003 4.111
112 1.265 2.870 0.004 4.139
113 1.266 2.860 0.003 4.129
114 1.265 2.848 0.003 4.116
115 1.265 2.843 0.003 4.111
116 1.266 2.860 0.003 4.129
117 1.274 2.794 0.003 4.070
118 1.270 2.822 0.004 4.096
119 1.271 2.819 0.003 4.093
120 1.274 2.794 0.003 4.070
121 1.267 2.863 0.004 4.135
122 1.267 2.850 0.003 4.120
123 1.267 2.850 0.003 4.120
124 1.267 2.865 0.004 4.136
125 1.265 2.870 0.004 4.138
126 1.265 2.846 0.003 4.114
127 1.266 2.844 0.003 4.112
128 1.265 2.870 0.004 4.139
129 1.266 2.860 0.003 4.129
130 1.266 2.842 0.003 4.111
131 1.265 2.843 0.003 4.112
132 1.266 2.860 0.003 4.129
133 1.274 2.794 0.003 4.070
134 1.271 2.820 0.004 4.095
135 1.271 2.821 0.004 4.096
136 1.274 2.794 0.003 4.070
137 1.263 2.861 0.003 4.128
138 1.267 2.850 0.003 4.120
139 1.267 2.850 0.003 4.120
140 1.267 2.867 0.004 4.139
141 1.264 2.865 0.003 4.133
142 1.265 2.847 0.003 4.115
143 1.266 2.842 0.003 4.111
144 1.265 2.868 0.004 4.137
145 1.266 2.860 0.003 4.129
146 1.266 2.840 0.003 4.109
147 1.265 2.842 0.003 4.110
148 1.266 2.860 0.003 4.129
149 1.274 2.794 0.003 4.070
150 1.276 2.826 0.004 4.106
151 1.271 2.820 0.003 4.094
152 1.274 2.794 0.003 4.070
153 1.267 2.867 0.004 4.138
154 1.267 2.850 0.003 4.120
155 1.267 2.850 0.003 4.120
156 1.264 2.864 0.003 4.131
157 1.265 2.870 0.004 4.139
158 1.265 2.845 0.003 4.113
159 1.266 2.845 0.003 4.113
160 1.264 2.864 0.003 4.131
161 1.266 2.860 0.003 4.129
162 1.265 2.844 0.003 4.112
163 1.265 2.842 0.003 4.110
164 1.266 2.860 0.003 4.129
165 1.274 2.794 0.003 4.070
166 1.270 2.821 0.004 4.095
167 1.276 2.827 0.004 4.107
168 1.274 2.794 0.003 4.070
169 1.267 2.865 0.004 4.136
170 1.267 2.850 0.003 4.120
171 1.267 2.850 0.003 4.120
172 1.267 2.862 0.004 4.134
173 1.265 2.870 0.004 4.139
174 1.265 2.846 0.003 4.114
175 1.266 2.844 0.003 4.112
176 1.265 2.868 0.004 4.137
177 1.266 2.860 0.003 4.129
178 1.266 2.843 0.003 4.112
179 1.265 2.844 0.003 4.112
180 1.266 2.860 0.003 4.129
181 1.274 2.794 0.003 4.070
182 1.271 2.821 0.004 4.096
183 1.271 2.821 0.004 4.095
184 1.274 2.794 0.003 4.070
185 1.267 2.864 0.004 4.135
186 1.267 2.850 0.003 4.120
187 1.267 2.850 0.003 4.120
188 1.266 2.866 0.004 4.137
189 1.265 2.867 0.004 4.135
190 1.265 2.846 0.003 4.114
191 1.266 2.844 0.003 4.112
192 1.265 2.870 0.004 4.139
193 1.266 2.860 0.003 4.129
194 1.266 2.841 0.003 4.110
195 1.264 2.850 0.003 4.117
196 1.266 2.860 0.003 4.129
197 1.274 2.794 0.003 4.070
198 1.271 2.825 0.004 4.100
199 1.270 2.821 0.004 4.094
200 1.274 2.794 0.003 4.070
201 1.268 2.861 0.005 4.134
202 1.267 2.850 0.003 4.120
203 1.267 2.850 0.003 4.120
204 1.266 2.860 0.004 4.130
205 1.266 2.866 0.004 4.136
206 1.265 2.846 0.003 4.114
207 1.266 2.843 0.003 4.112
208 1.265 2.869 0.004 4.137
209 1.266 2.860 0.003 4.129
210 1.266 2.841 0.003 4.110
211 1.265 2.842 0.003 4.110
212 1.266 2.860 0.003 4.129
213 1.274 2.794 0.003 4.070
214 1.270 2.820 0.003 4.093
215 1.272 2.827 0.004 4.102
216 1.274 2.794 0.003 4.070
217 1.260 2.803 0.002 4.065
218 0.697 0.927 0.192 1.816
219 0.944 2.248 0.028 3.219
220 0.679 1.548 0.019 2.246
221 0.681 1.559 0.019 2.259
222 0.684 1.580 0.021 2.285
223 0.698 1.656 0.047 2.401
224 0.696 1.645 0.045 2.386
225 0.168 0.002 0.000 0.170
226 0.163 0.002 0.000 0.165
227 0.170 0.002 0.000 0.172
228 0.164 0.002 0.000 0.167
229 0.167 0.002 0.000 0.169
230 0.170 0.003 0.000 0.173
231 0.176 0.003 0.000 0.179
232 0.170 0.003 0.000 0.173
233 0.172 0.003 0.000 0.175
234 0.198 0.003 0.000 0.201
235 0.198 0.003 0.000 0.202
236 0.174 0.003 0.000 0.176
237 0.176 0.003 0.000 0.179
238 0.193 0.003 0.000 0.196
239 0.197 0.003 0.000 0.200
240 0.149 0.004 0.000 0.152
--------------------------------------------------
tot 354.61 894.25 156.57 1405.42
total amount of memory used by VASP MPI-rank0 809781. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 40172. kBytes
fftplans : 58450. kBytes
grid : 171640. kBytes
one-center: 3732. kBytes
wavefun : 505787. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 3197.143
User time (sec): 2776.897
System time (sec): 420.246
Elapsed time (sec): 3199.044
Maximum memory used (kb): 1422300.
Average memory used (kb): N/A
Minor page faults: 782451
Major page faults: 0
Voluntary context switches: 38336