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 19:28:35
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 0.162 0.594- 87 1.83 182 1.85 73 1.99 172 1.99 83 2.26 178 2.30 3 3.23 24 3.35
56 3.35 72 3.37 8 3.37
2 0.165 0.329 0.276- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.996 0.164 0.463- 178 1.85 83 1.88 176 1.98 77 1.98 174 2.20 79 2.23 5 3.17 1 3.23
54 3.45 22 3.45 6 3.48 70 3.48
4 0.165 0.329 0.395- 78 1.84 95 1.84 77 2.01 96 2.02 100 2.05 81 2.05 6 2.87 2 2.94
5 0.998 0.163 0.336- 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 0.164 0.331 0.511- 96 1.84 77 1.85 99 1.97 82 1.99 92 2.11 73 2.13 8 2.87 4 2.87
27 3.46 35 3.47 11 3.48 3 3.48
7 0.998 0.163 0.217- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.166 0.330 0.626- 92 1.78 73 1.79 103 1.89 86 1.90 6 2.87 9 3.34 25 3.35 1 3.37
33 3.40
9 1.000 0.494 0.592- 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 3.38 64 3.42
10 0.165 0.663 0.276- 90 1.84 107 1.84 101 2.05 120 2.05 116 2.05 97 2.05 12 2.94
11 0.997 0.498 0.463- 194 1.85 99 1.88 93 1.97 192 1.98 190 2.19 95 2.23 13 3.16 9 3.19
14 3.46 54 3.47 6 3.48
12 0.165 0.663 0.395- 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 0.998 0.496 0.336- 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 0.163 0.664 0.511- 112 1.85 93 1.85 115 1.96 98 2.00 108 2.08 89 2.10 16 2.86 12 2.87
11 3.46 19 3.46 35 3.46 43 3.47
15 0.998 0.496 0.217- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.164 0.663 0.626- 108 1.79 89 1.79 102 1.89 119 1.91 14 2.86 17 3.36 33 3.36 9 3.37
41 3.38
17 0.996 0.828 0.594- 119 1.85 214 1.85 204 1.95 105 2.01 210 2.28 115 2.28 19 3.23 16 3.36
72 3.36 24 3.38 64 3.39
18 0.165 0.996 0.276- 106 1.84 75 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.996 0.831 0.464- 210 1.85 115 1.87 208 1.97 109 1.98 206 2.20 111 2.24 21 3.18 17 3.23
62 3.45 70 3.46 22 3.46 14 3.46
20 0.165 0.996 0.395- 110 1.84 79 1.84 80 2.01 109 2.02 84 2.05 113 2.05 22 2.87 18 2.94
21 0.998 0.829 0.336- 113 1.84 212 1.84 206 2.05 111 2.05 202 2.05 107 2.05 23 2.94 19 3.18
22 0.162 0.998 0.511- 109 1.85 80 1.85 83 1.95 114 2.00 76 2.11 105 2.12 20 2.87 24 2.88
3 3.45 19 3.46 27 3.47
23 0.998 0.829 0.217- 117 1.84 216 1.84 202 2.05 107 2.05 21 2.94
24 0.164 0.995 0.627- 105 1.79 76 1.80 118 1.86 87 1.92 22 2.88 41 3.32 1 3.35 25 3.37
17 3.38
25 0.330 0.162 0.594- 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 0.498 0.329 0.276- 139 1.84 122 1.84 133 2.05 152 2.05 148 2.05 129 2.05 28 2.94
27 0.330 0.164 0.463- 82 1.85 131 1.87 125 1.97 80 1.98 78 2.19 127 2.23 29 3.17 25 3.22
6 3.46 46 3.46 30 3.47 22 3.47
28 0.498 0.329 0.395- 143 1.84 126 1.84 144 2.01 125 2.01 129 2.05 148 2.05 30 2.87 26 2.94
29 0.331 0.163 0.336- 84 1.84 129 1.84 127 2.05 78 2.05 123 2.05 74 2.05 31 2.94 27 3.17
30 0.496 0.331 0.511- 144 1.85 125 1.85 147 1.96 130 2.01 140 2.08 121 2.13 28 2.87 32 2.87
35 3.46 27 3.47 51 3.47 59 3.48
31 0.331 0.163 0.217- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.498 0.329 0.627- 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 0.499 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 3.40 8 3.40
34 0.498 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 0.331 0.499 0.464- 98 1.85 147 1.88 141 1.96 96 1.99 94 2.21 143 2.24 37 3.18 33 3.23
38 3.46 30 3.46 14 3.46 6 3.47
36 0.498 0.663 0.395- 142 1.84 159 1.84 141 2.04 160 2.04 145 2.05 164 2.05 34 2.94 38 2.97
37 0.331 0.496 0.336- 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 0.496 0.663 0.515- 141 1.88 160 1.89 163 1.96 146 2.01 137 2.11 156 2.12 36 2.97 40 3.01
35 3.46
39 0.331 0.496 0.217- 104 1.84 149 1.84 90 2.05 139 2.05 37 2.94
40 0.500 0.664 0.636- 217 1.84 156 1.87 137 1.91 150 1.96 167 1.97 38 3.01 65 3.36 33 3.40
41 0.328 0.832 0.590- 167 1.76 118 1.90 108 2.00 153 2.00 114 2.21 163 2.24 43 3.16 24 3.32
16 3.38 48 3.38
42 0.498 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 0.330 0.830 0.463- 114 1.85 163 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 0.498 0.996 0.395- 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 0.331 0.829 0.336- 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 0.496 0.998 0.511- 157 1.85 128 1.85 131 1.96 162 2.00 153 2.09 124 2.11 44 2.87 48 2.87
27 3.46 51 3.46 43 3.47 67 3.47
47 0.331 0.829 0.217- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.497 0.996 0.627- 153 1.79 124 1.80 166 1.87 135 1.91 46 2.87 65 3.34 25 3.36 49 3.36
41 3.38
49 0.664 0.162 0.593- 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 3.36
50 0.831 0.329 0.276- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.663 0.164 0.463- 130 1.85 179 1.88 128 1.97 173 1.98 126 2.20 175 2.23 53 3.17 49 3.21
70 3.46 46 3.46 54 3.46 30 3.47
52 0.831 0.329 0.395- 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 0.336- 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 0.831 0.330 0.510- 192 1.85 173 1.85 195 1.96 178 1.99 188 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 0.217- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94
56 0.832 0.328 0.626- 169 1.79 188 1.79 199 1.87 182 1.90 54 2.87 57 3.33 1 3.35 49 3.36
9 3.38
57 0.668 0.492 0.591- 150 1.77 199 1.90 185 1.98 140 2.01 195 2.19 146 2.25 59 3.16 56 3.33
64 3.37 32 3.39
58 0.831 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 0.663 0.498 0.463- 146 1.85 195 1.89 189 1.97 144 1.99 142 2.18 191 2.23 61 3.16 57 3.16
30 3.48
60 0.831 0.663 0.395- 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 0.336- 193 1.84 148 1.84 191 2.05 142 2.05 187 2.05 138 2.05 63 2.94 59 3.16
62 0.830 0.665 0.512- 208 1.86 189 1.86 211 1.96 194 2.01 185 2.10 204 2.13 60 2.90 64 2.92
19 3.45 67 3.47
63 0.665 0.496 0.217- 197 1.84 152 1.84 187 2.05 138 2.05 61 2.94
64 0.830 0.660 0.630- 185 1.80 204 1.83 198 1.92 215 1.94 219 2.58 62 2.92 57 3.37 17 3.39
9 3.42 65 3.45
65 0.660 0.829 0.593- 215 1.81 166 1.88 156 1.93 201 2.04 162 2.24 211 2.27 67 3.20 48 3.34
40 3.36 72 3.40 64 3.45
66 0.831 0.996 0.276- 171 1.84 202 1.84 184 2.05 213 2.05 209 2.05 180 2.05 68 2.94
67 0.662 0.829 0.464- 162 1.86 211 1.88 160 1.96 205 2.00 158 2.20 207 2.23 69 3.17 65 3.20
62 3.47 46 3.47 70 3.48
68 0.831 0.996 0.395- 175 1.84 206 1.84 176 2.01 205 2.02 180 2.05 209 2.05 70 2.86 66 2.94
69 0.665 0.829 0.336- 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 0.829 0.997 0.511- 205 1.84 176 1.86 179 1.96 210 2.00 201 2.09 172 2.13 68 2.86 72 2.87
19 3.46 51 3.46 67 3.48 3 3.48
71 0.665 0.829 0.217- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.830 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 0.098 0.262 0.578- 8 1.79 1 1.99 6 2.13
74 0.259 0.235 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 0.231 0.063 0.577- 24 1.80 25 1.98 22 2.11
77 0.099 0.263 0.457- 6 1.85 3 1.98 4 2.01
78 0.259 0.235 0.395- 4 1.84 29 2.05 27 2.19
79 0.071 0.090 0.395- 20 1.84 5 2.05 3 2.23
80 0.230 0.063 0.457- 22 1.85 27 1.98 20 2.01
81 0.092 0.257 0.336- 5 1.84 4 2.05 2 2.05
82 0.265 0.229 0.518- 27 1.85 6 1.99 25 2.27
83 0.063 0.097 0.518- 3 1.88 22 1.95 1 2.26
84 0.237 0.069 0.336- 29 1.84 20 2.05 18 2.05
85 0.092 0.257 0.217- 7 1.84 2 2.05
86 0.260 0.233 0.642- 25 1.84 8 1.90
87 0.069 0.091 0.643- 1 1.83 24 1.92
88 0.237 0.069 0.217- 31 1.84 18 2.05
89 0.098 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 0.423 0.276- 2 1.84 15 2.05 13 2.05
92 0.232 0.397 0.577- 8 1.78 33 2.05 6 2.11
93 0.098 0.597 0.457- 14 1.85 11 1.97 12 2.01
94 0.259 0.569 0.395- 12 1.84 37 2.05 35 2.21
95 0.071 0.423 0.395- 4 1.84 13 2.05 11 2.23
96 0.231 0.396 0.457- 6 1.84 35 1.99 4 2.02
97 0.092 0.590 0.336- 13 1.84 12 2.05 10 2.05
98 0.265 0.563 0.518- 35 1.85 14 2.00 33 2.29
99 0.064 0.430 0.518- 11 1.88 6 1.97 9 2.22
100 0.237 0.402 0.336- 37 1.84 4 2.05 2 2.05
101 0.092 0.590 0.217- 15 1.84 10 2.05
102 0.258 0.568 0.643- 33 1.86 16 1.89
103 0.070 0.423 0.642- 9 1.86 8 1.89
104 0.237 0.402 0.217- 39 1.84 2 2.05
105 0.096 0.928 0.578- 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 0.228 0.731 0.576- 16 1.79 41 2.00 14 2.08
109 0.097 0.930 0.457- 22 1.85 19 1.98 20 2.02
110 0.259 0.902 0.395- 20 1.84 45 2.05 43 2.19
111 0.071 0.757 0.395- 12 1.84 21 2.05 19 2.24
112 0.230 0.729 0.457- 14 1.85 43 1.97 12 2.01
113 0.092 0.923 0.336- 21 1.84 20 2.05 18 2.05
114 0.264 0.896 0.517- 43 1.85 22 2.00 41 2.21
115 0.062 0.763 0.518- 19 1.87 14 1.96 17 2.28
116 0.237 0.735 0.336- 45 1.84 12 2.05 10 2.05
117 0.092 0.923 0.217- 23 1.84 18 2.05
118 0.257 0.903 0.643- 24 1.86 41 1.90
119 0.069 0.758 0.643- 17 1.85 16 1.91
120 0.237 0.735 0.217- 47 1.84 10 2.05
121 0.430 0.262 0.578- 32 1.79 25 1.98 30 2.13
122 0.592 0.235 0.276- 26 1.84 55 2.05 53 2.05
123 0.404 0.090 0.276- 42 1.84 31 2.05 29 2.05
124 0.564 0.064 0.578- 48 1.80 49 1.98 46 2.11
125 0.431 0.263 0.457- 30 1.85 27 1.97 28 2.01
126 0.592 0.235 0.395- 28 1.84 53 2.05 51 2.20
127 0.404 0.090 0.395- 44 1.84 29 2.05 27 2.23
128 0.564 0.062 0.457- 46 1.85 51 1.97 44 2.01
129 0.425 0.257 0.336- 29 1.84 28 2.05 26 2.05
130 0.598 0.228 0.518- 51 1.85 30 2.01 49 2.27
131 0.397 0.097 0.518- 27 1.87 46 1.96 25 2.27
132 0.571 0.069 0.336- 53 1.84 44 2.05 42 2.05
133 0.425 0.257 0.217- 31 1.84 26 2.05
134 0.593 0.233 0.642- 49 1.85 32 1.91
135 0.402 0.092 0.642- 25 1.84 48 1.91
136 0.571 0.069 0.217- 55 1.84 42 2.05
137 0.431 0.595 0.582- 33 1.90 40 1.91 38 2.11
138 0.592 0.569 0.276- 34 1.84 63 2.05 61 2.05
139 0.404 0.423 0.276- 26 1.84 39 2.05 37 2.05
140 0.565 0.393 0.577- 32 1.79 57 2.01 30 2.08
141 0.432 0.597 0.459- 38 1.88 35 1.96 36 2.04
142 0.592 0.569 0.395- 36 1.84 61 2.05 59 2.18
143 0.404 0.423 0.395- 28 1.84 37 2.05 35 2.24
144 0.563 0.396 0.457- 30 1.85 59 1.99 28 2.01
145 0.425 0.590 0.336- 37 1.84 36 2.05 34 2.05
146 0.599 0.561 0.518- 59 1.85 38 2.01 57 2.25
147 0.397 0.431 0.519- 35 1.88 30 1.96 33 2.27
148 0.571 0.402 0.336- 61 1.84 28 2.05 26 2.05
149 0.425 0.590 0.217- 39 1.84 34 2.05
150 0.597 0.561 0.636- 57 1.77 40 1.96
151 0.403 0.423 0.643- 33 1.86 32 1.89
152 0.571 0.402 0.217- 63 1.84 26 2.05
153 0.430 0.931 0.577- 48 1.79 41 2.00 46 2.09
154 0.592 0.902 0.276- 42 1.84 71 2.05 69 2.05
155 0.404 0.757 0.276- 34 1.84 47 2.05 45 2.05
156 0.564 0.731 0.581- 40 1.87 65 1.93 38 2.12
157 0.431 0.930 0.457- 46 1.85 43 1.98 44 2.01
158 0.592 0.902 0.395- 44 1.84 69 2.05 67 2.20
159 0.404 0.757 0.395- 36 1.84 45 2.05 43 2.21
160 0.563 0.728 0.459- 38 1.89 67 1.96 36 2.04
161 0.425 0.923 0.336- 45 1.84 44 2.05 42 2.05
162 0.598 0.895 0.518- 67 1.86 46 2.00 65 2.24
163 0.396 0.764 0.518- 43 1.88 38 1.96 41 2.24
164 0.571 0.735 0.336- 69 1.84 36 2.05 34 2.05
165 0.425 0.923 0.217- 47 1.84 42 2.05
166 0.592 0.904 0.643- 48 1.87 65 1.88
167 0.395 0.760 0.635- 41 1.76 40 1.97
168 0.571 0.735 0.217- 71 1.84 34 2.05
169 0.764 0.261 0.577- 56 1.79 49 1.98 54 2.12
170 0.925 0.235 0.276- 50 1.84 7 2.05 5 2.05
171 0.737 0.090 0.276- 66 1.84 55 2.05 53 2.05
172 0.898 0.063 0.578- 72 1.79 1 1.99 70 2.13
173 0.765 0.263 0.457- 54 1.85 51 1.98 52 2.01
174 0.925 0.235 0.395- 52 1.84 5 2.05 3 2.20
175 0.737 0.090 0.395- 68 1.84 53 2.05 51 2.23
176 0.897 0.062 0.457- 70 1.86 3 1.98 68 2.01
177 0.759 0.257 0.336- 53 1.84 52 2.05 50 2.05
178 0.932 0.229 0.518- 3 1.85 54 1.99 1 2.30
179 0.730 0.097 0.518- 51 1.88 70 1.96 49 2.26
180 0.904 0.069 0.336- 5 1.84 68 2.05 66 2.05
181 0.759 0.257 0.217- 55 1.84 50 2.05
182 0.927 0.233 0.643- 1 1.85 56 1.90
183 0.736 0.092 0.642- 49 1.85 72 1.90
184 0.904 0.069 0.217- 7 1.84 66 2.05
185 0.766 0.594 0.578- 64 1.80 57 1.98 62 2.10
186 0.925 0.569 0.276- 58 1.84 15 2.05 13 2.05
187 0.737 0.423 0.276- 50 1.84 63 2.05 61 2.05
188 0.899 0.395 0.577- 56 1.79 9 1.99 54 2.10
189 0.765 0.597 0.458- 62 1.86 59 1.97 60 2.02
190 0.925 0.569 0.395- 60 1.84 13 2.05 11 2.19
191 0.737 0.423 0.395- 52 1.84 61 2.05 59 2.23
192 0.897 0.395 0.457- 54 1.85 11 1.98 52 2.01
193 0.759 0.590 0.336- 61 1.84 60 2.05 58 2.05
194 0.932 0.562 0.518- 11 1.85 62 2.01 9 2.27
195 0.730 0.430 0.517- 59 1.89 54 1.96 57 2.19
196 0.904 0.402 0.336- 13 1.84 52 2.05 50 2.05
197 0.759 0.590 0.217- 63 1.84 58 2.05
198 0.930 0.565 0.640- 9 1.82 64 1.92
199 0.739 0.421 0.643- 56 1.87 57 1.90
200 0.904 0.402 0.217- 15 1.84 50 2.05
201 0.763 0.931 0.577- 72 1.78 65 2.04 70 2.09
202 0.925 0.902 0.276- 66 1.84 23 2.05 21 2.05
203 0.737 0.757 0.276- 58 1.84 71 2.05 69 2.05
204 0.898 0.730 0.580- 64 1.83 17 1.95 62 2.13
205 0.765 0.930 0.457- 70 1.84 67 2.00 68 2.02
206 0.925 0.902 0.395- 68 1.84 21 2.05 19 2.20
207 0.737 0.757 0.395- 60 1.84 69 2.05 67 2.23
208 0.897 0.729 0.458- 62 1.86 19 1.97 60 2.02
209 0.759 0.923 0.336- 69 1.84 68 2.05 66 2.05
210 0.931 0.895 0.518- 19 1.85 70 2.00 17 2.28
211 0.730 0.764 0.518- 67 1.88 62 1.96 65 2.27
212 0.904 0.735 0.336- 21 1.84 60 2.05 58 2.05
213 0.759 0.923 0.217- 71 1.84 66 2.05
214 0.925 0.901 0.643- 17 1.85 72 1.91
215 0.735 0.761 0.639- 65 1.81 64 1.94
216 0.904 0.735 0.217- 23 1.84 58 2.05
217 0.511 0.676 0.710- 218 1.82 40 1.84
218 0.463 0.700 0.777- 217 1.82 221 1.84 220 1.85 222 1.87
219 0.784 0.652 0.731- 240 1.00 223 1.44 224 1.44 64 2.58
220 0.357 0.618 0.785- 227 1.08 225 1.08 226 1.10 218 1.85
221 0.545 0.677 0.834- 230 1.08 229 1.09 228 1.09 218 1.84
222 0.426 0.830 0.776- 231 1.06 233 1.07 232 1.08 218 1.87
223 0.846 0.725 0.752- 235 1.03 234 1.03 236 1.07 219 1.44
224 0.794 0.557 0.755- 239 1.04 238 1.04 237 1.07 219 1.44
225 0.311 0.623 0.749- 220 1.08
226 0.379 0.542 0.790- 220 1.10
227 0.314 0.637 0.820- 220 1.08
228 0.570 0.602 0.834- 221 1.09
229 0.607 0.725 0.832- 221 1.09
230 0.510 0.689 0.872- 221 1.08
231 0.390 0.848 0.812- 222 1.06
232 0.487 0.877 0.772- 222 1.08
233 0.379 0.844 0.743- 222 1.07
234 0.838 0.733 0.794- 223 1.03
235 0.916 0.704 0.744- 223 1.03
236 0.834 0.795 0.735- 223 1.07
237 0.744 0.506 0.738- 224 1.07
238 0.863 0.531 0.747- 224 1.04
239 0.784 0.563 0.796- 224 1.04
240 0.715 0.670 0.722- 219 1.00
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)
0.998830900 0.162038350 0.593988760
0.164533380 0.329305140 0.276201780
0.996490410 0.163915250 0.463438880
0.164533380 0.329305140 0.394983870
0.997866710 0.162638470 0.335592830
0.164393100 0.330962300 0.510729330
0.997866710 0.162638470 0.216810740
0.165713600 0.330006170 0.626459940
0.999658930 0.493689280 0.591867900
0.164533380 0.662638470 0.276201780
0.996553350 0.497507860 0.463239420
0.164533380 0.662638470 0.394983870
0.997866710 0.495971810 0.335592830
0.162600520 0.664104820 0.510736240
0.997866710 0.495971810 0.216810740
0.164168260 0.662649550 0.626385970
0.995905520 0.828003660 0.594183270
0.164533380 0.995971810 0.276201780
0.995698150 0.830555890 0.463868990
0.164533380 0.995971810 0.394983870
0.997866710 0.829305140 0.335592830
0.161948340 0.997724520 0.510659380
0.997866710 0.829305140 0.216810740
0.163969230 0.995015180 0.626735310
0.330307330 0.162330240 0.593582950
0.497866710 0.329305140 0.276201780
0.329770030 0.164076530 0.463429070
0.497866710 0.329305140 0.394983870
0.331200040 0.162638470 0.335592830
0.496380270 0.330956750 0.510689010
0.331200040 0.162638470 0.216810740
0.497570930 0.328728270 0.626564450
0.334681550 0.499428110 0.594320130
0.497866710 0.662638470 0.276201780
0.330802290 0.498658590 0.464112700
0.497866710 0.662638470 0.394983870
0.331200040 0.495971810 0.335592830
0.495546500 0.663321310 0.514704270
0.331200040 0.495971810 0.216810740
0.500381580 0.664168750 0.636362370
0.327647990 0.831963960 0.590443590
0.497866710 0.995971810 0.276201780
0.329928020 0.830273140 0.462776910
0.497866710 0.995971810 0.394983870
0.331200040 0.829305140 0.335592830
0.496089020 0.997524130 0.510722690
0.331200040 0.829305140 0.216810740
0.496851350 0.996202150 0.626707800
0.663929460 0.162343440 0.593095370
0.831200040 0.329305140 0.276201780
0.662971300 0.163728480 0.463425610
0.831200040 0.329305140 0.394983870
0.664533380 0.162638470 0.335592830
0.830523650 0.329658010 0.510372000
0.664533380 0.162638470 0.216810740
0.831776140 0.327651240 0.626265760
0.668205180 0.491944960 0.590531810
0.831200040 0.662638470 0.276201780
0.663253640 0.498480090 0.463020450
0.831200040 0.662638470 0.394983870
0.664533380 0.495971810 0.335592830
0.830278600 0.664826130 0.512208810
0.664533380 0.495971810 0.216810740
0.829617880 0.659539050 0.630134350
0.660152390 0.829397760 0.592687570
0.831200040 0.995971810 0.276201780
0.661735150 0.828767320 0.463651380
0.831200040 0.995971810 0.394983870
0.664533380 0.829305140 0.335592830
0.828805510 0.996557340 0.510634720
0.664533380 0.829305140 0.216810740
0.830294200 0.996157310 0.626320310
0.097660940 0.262074100 0.577852490
0.258566710 0.235271810 0.276201780
0.070500040 0.090005140 0.276201780
0.230909430 0.062964030 0.577494360
0.098612900 0.263432770 0.457493090
0.258566710 0.235271810 0.394983870
0.070500040 0.090005140 0.394983870
0.229575370 0.062500740 0.457345810
0.091900040 0.256671810 0.335592830
0.264957870 0.228802580 0.518068500
0.062981080 0.097340300 0.518371210
0.237166710 0.068605140 0.335592830
0.091900040 0.256671810 0.216810740
0.259514020 0.233378720 0.642429780
0.068769130 0.091382240 0.642870980
0.237166710 0.068605140 0.216810740
0.098076130 0.594984310 0.577150030
0.258566710 0.568605140 0.276201780
0.070500040 0.423338470 0.276201780
0.231939240 0.396857560 0.577496880
0.098230140 0.596564310 0.457074460
0.258566710 0.568605140 0.394983870
0.070500040 0.423338470 0.394983870
0.230608700 0.395807620 0.457357160
0.091900040 0.590005140 0.335592830
0.265336860 0.562874580 0.518270460
0.063504080 0.430413220 0.517789930
0.237166710 0.401938470 0.335592830
0.091900040 0.590005140 0.216810740
0.258210930 0.568330580 0.642856640
0.069916710 0.423351430 0.642241790
0.237166710 0.401938470 0.216810740
0.096316980 0.928460470 0.577571610
0.258566710 0.901938470 0.276201780
0.070500040 0.756671810 0.276201780
0.227526880 0.730974930 0.576457130
0.097462730 0.930468420 0.457276120
0.258566710 0.901938470 0.394983870
0.070500040 0.756671810 0.394983870
0.229924940 0.728989410 0.457245210
0.091900040 0.923338470 0.335592830
0.264039930 0.895996340 0.516656130
0.061991780 0.763148630 0.518016600
0.237166710 0.735271810 0.335592830
0.091900040 0.923338470 0.216810740
0.257190430 0.902695410 0.642930470
0.068598630 0.757501570 0.643021930
0.237166710 0.735271810 0.216810740
0.429714340 0.261694290 0.577751820
0.591900040 0.235271810 0.276201780
0.403833380 0.090005140 0.276201780
0.564301280 0.063616280 0.577518700
0.431195320 0.263496120 0.457216990
0.591900040 0.235271810 0.394983870
0.403833380 0.090005140 0.394983870
0.563579450 0.062047500 0.457178240
0.425233380 0.256671810 0.335592830
0.597962900 0.228260270 0.517735680
0.396511100 0.097450990 0.517717220
0.570500040 0.068605140 0.335592830
0.425233380 0.256671810 0.216810740
0.592551160 0.233021920 0.642163470
0.401528640 0.091925940 0.642446830
0.570500040 0.068605140 0.216810740
0.430507760 0.595243490 0.581852370
0.591900040 0.568605140 0.276201780
0.403833380 0.423338470 0.276201780
0.565285650 0.392776760 0.576720160
0.432103760 0.597447790 0.458825550
0.591900040 0.568605140 0.394983870
0.403833380 0.423338470 0.394983870
0.563465670 0.395615300 0.457333760
0.425233380 0.590005140 0.335592830
0.598762380 0.561496410 0.518135350
0.397121190 0.430989530 0.518552040
0.570500040 0.401938470 0.335592830
0.425233380 0.590005140 0.216810740
0.597034320 0.561076440 0.635547270
0.402786050 0.423147700 0.642827930
0.570500040 0.401938470 0.216810740
0.429504180 0.931492330 0.576787980
0.591900040 0.901938470 0.276201780
0.403833380 0.756671810 0.276201780
0.563869210 0.730830670 0.581308450
0.431435860 0.930204320 0.457242170
0.591900040 0.901938470 0.394983870
0.403833380 0.756671810 0.394983870
0.562709910 0.728001050 0.459132860
0.425233380 0.923338470 0.335592830
0.597711950 0.895473660 0.517915690
0.395752970 0.763983690 0.517955890
0.570500040 0.735271810 0.335592830
0.425233380 0.923338470 0.216810740
0.591516410 0.904037320 0.642988040
0.395484170 0.760229210 0.635301770
0.570500040 0.735271810 0.216810740
0.763831280 0.261182530 0.577079810
0.925233380 0.235271810 0.276201780
0.737166710 0.090005140 0.276201780
0.898499190 0.063328090 0.577855210
0.765134590 0.262984760 0.457042450
0.925233380 0.235271810 0.394983870
0.737166710 0.090005140 0.394983870
0.897090900 0.061928680 0.457448410
0.758566710 0.256671810 0.335592830
0.931599870 0.228664640 0.517709570
0.729594070 0.097171250 0.517970220
0.903833380 0.068605140 0.335592830
0.758566710 0.256671810 0.216810740
0.926986750 0.232847180 0.642749370
0.735586370 0.091776100 0.642090930
0.903833380 0.068605140 0.216810740
0.766458030 0.593948700 0.578308680
0.925233380 0.568605140 0.276201780
0.737166710 0.423338470 0.276201780
0.898686230 0.394781950 0.576903390
0.765327240 0.597489030 0.458161830
0.925233380 0.568605140 0.394983870
0.737166710 0.423338470 0.394983870
0.897261190 0.395203230 0.457146460
0.758566710 0.590005140 0.335592830
0.932188560 0.562102380 0.517716520
0.730427020 0.429709060 0.516960940
0.903833380 0.401938470 0.335592830
0.758566710 0.590005140 0.216810740
0.929802500 0.564970720 0.639581880
0.738648060 0.420706040 0.642901780
0.903833380 0.401938470 0.216810740
0.763281870 0.930860150 0.577046060
0.925233380 0.901938470 0.276201780
0.737166710 0.756671810 0.276201780
0.898270320 0.729553890 0.580306620
0.764564830 0.929911240 0.457302560
0.925233380 0.901938470 0.394983870
0.737166710 0.756671810 0.394983870
0.896622130 0.728933400 0.457751050
0.758566710 0.923338470 0.335592830
0.930840260 0.894950000 0.518462080
0.729665170 0.763635260 0.518345680
0.903833380 0.735271810 0.335592830
0.758566710 0.923338470 0.216810740
0.925498800 0.901208620 0.642967750
0.735092800 0.761436310 0.638954860
0.903833380 0.735271810 0.216810740
0.510799400 0.675635920 0.710252290
0.462527290 0.699821170 0.777460900
0.783742160 0.651917700 0.730880700
0.356992430 0.618270370 0.784848140
0.545269330 0.676717620 0.834338360
0.426029210 0.829560760 0.775890050
0.846171290 0.725322010 0.752359370
0.793988000 0.557352400 0.754772040
0.311422100 0.622815840 0.749422790
0.378579800 0.542478180 0.789647990
0.314233860 0.637489750 0.819723150
0.570093840 0.601791960 0.834475860
0.607306220 0.724852790 0.832375910
0.509700440 0.688711700 0.872342990
0.389558770 0.848301830 0.812274570
0.487374700 0.876970520 0.771593360
0.378793580 0.844282970 0.742622790
0.837751850 0.733033600 0.793602410
0.916062620 0.703832020 0.744276540
0.834422160 0.795225320 0.734664040
0.744421170 0.505955840 0.738465560
0.862678500 0.530504270 0.746817280
0.784365750 0.563368650 0.796133070
0.715304000 0.669851140 0.721853960
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
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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)
0.99883090 0.16203835 0.59398876
0.16453338 0.32930514 0.27620178
0.99649041 0.16391525 0.46343888
0.16453338 0.32930514 0.39498387
0.99786671 0.16263847 0.33559283
0.16439310 0.33096230 0.51072933
0.99786671 0.16263847 0.21681074
0.16571360 0.33000617 0.62645994
0.99965893 0.49368928 0.59186790
0.16453338 0.66263847 0.27620178
0.99655335 0.49750786 0.46323942
0.16453338 0.66263847 0.39498387
0.99786671 0.49597181 0.33559283
0.16260052 0.66410482 0.51073624
0.99786671 0.49597181 0.21681074
0.16416826 0.66264955 0.62638597
0.99590552 0.82800366 0.59418327
0.16453338 0.99597181 0.27620178
0.99569815 0.83055589 0.46386899
0.16453338 0.99597181 0.39498387
0.99786671 0.82930514 0.33559283
0.16194834 0.99772452 0.51065938
0.99786671 0.82930514 0.21681074
0.16396923 0.99501518 0.62673531
0.33030733 0.16233024 0.59358295
0.49786671 0.32930514 0.27620178
0.32977003 0.16407653 0.46342907
0.49786671 0.32930514 0.39498387
0.33120004 0.16263847 0.33559283
0.49638027 0.33095675 0.51068901
0.33120004 0.16263847 0.21681074
0.49757093 0.32872827 0.62656445
0.33468155 0.49942811 0.59432013
0.49786671 0.66263847 0.27620178
0.33080229 0.49865859 0.46411270
0.49786671 0.66263847 0.39498387
0.33120004 0.49597181 0.33559283
0.49554650 0.66332131 0.51470427
0.33120004 0.49597181 0.21681074
0.50038158 0.66416875 0.63636237
0.32764799 0.83196396 0.59044359
0.49786671 0.99597181 0.27620178
0.32992802 0.83027314 0.46277691
0.49786671 0.99597181 0.39498387
0.33120004 0.82930514 0.33559283
0.49608902 0.99752413 0.51072269
0.33120004 0.82930514 0.21681074
0.49685135 0.99620215 0.62670780
0.66392946 0.16234344 0.59309537
0.83120004 0.32930514 0.27620178
0.66297130 0.16372848 0.46342561
0.83120004 0.32930514 0.39498387
0.66453338 0.16263847 0.33559283
0.83052365 0.32965801 0.51037200
0.66453338 0.16263847 0.21681074
0.83177614 0.32765124 0.62626576
0.66820518 0.49194496 0.59053181
0.83120004 0.66263847 0.27620178
0.66325364 0.49848009 0.46302045
0.83120004 0.66263847 0.39498387
0.66453338 0.49597181 0.33559283
0.83027860 0.66482613 0.51220881
0.66453338 0.49597181 0.21681074
0.82961788 0.65953905 0.63013435
0.66015239 0.82939776 0.59268757
0.83120004 0.99597181 0.27620178
0.66173515 0.82876732 0.46365138
0.83120004 0.99597181 0.39498387
0.66453338 0.82930514 0.33559283
0.82880551 0.99655734 0.51063472
0.66453338 0.82930514 0.21681074
0.83029420 0.99615731 0.62632031
0.09766094 0.26207410 0.57785249
0.25856671 0.23527181 0.27620178
0.07050004 0.09000514 0.27620178
0.23090943 0.06296403 0.57749436
0.09861290 0.26343277 0.45749309
0.25856671 0.23527181 0.39498387
0.07050004 0.09000514 0.39498387
0.22957537 0.06250074 0.45734581
0.09190004 0.25667181 0.33559283
0.26495787 0.22880258 0.51806850
0.06298108 0.09734030 0.51837121
0.23716671 0.06860514 0.33559283
0.09190004 0.25667181 0.21681074
0.25951402 0.23337872 0.64242978
0.06876913 0.09138224 0.64287098
0.23716671 0.06860514 0.21681074
0.09807613 0.59498431 0.57715003
0.25856671 0.56860514 0.27620178
0.07050004 0.42333847 0.27620178
0.23193924 0.39685756 0.57749688
0.09823014 0.59656431 0.45707446
0.25856671 0.56860514 0.39498387
0.07050004 0.42333847 0.39498387
0.23060870 0.39580762 0.45735716
0.09190004 0.59000514 0.33559283
0.26533686 0.56287458 0.51827046
0.06350408 0.43041322 0.51778993
0.23716671 0.40193847 0.33559283
0.09190004 0.59000514 0.21681074
0.25821093 0.56833058 0.64285664
0.06991671 0.42335143 0.64224179
0.23716671 0.40193847 0.21681074
0.09631698 0.92846047 0.57757161
0.25856671 0.90193847 0.27620178
0.07050004 0.75667181 0.27620178
0.22752688 0.73097493 0.57645713
0.09746273 0.93046842 0.45727612
0.25856671 0.90193847 0.39498387
0.07050004 0.75667181 0.39498387
0.22992494 0.72898941 0.45724521
0.09190004 0.92333847 0.33559283
0.26403993 0.89599634 0.51665613
0.06199178 0.76314863 0.51801660
0.23716671 0.73527181 0.33559283
0.09190004 0.92333847 0.21681074
0.25719043 0.90269541 0.64293047
0.06859863 0.75750157 0.64302193
0.23716671 0.73527181 0.21681074
0.42971434 0.26169429 0.57775182
0.59190004 0.23527181 0.27620178
0.40383338 0.09000514 0.27620178
0.56430128 0.06361628 0.57751870
0.43119532 0.26349612 0.45721699
0.59190004 0.23527181 0.39498387
0.40383338 0.09000514 0.39498387
0.56357945 0.06204750 0.45717824
0.42523338 0.25667181 0.33559283
0.59796290 0.22826027 0.51773568
0.39651110 0.09745099 0.51771722
0.57050004 0.06860514 0.33559283
0.42523338 0.25667181 0.21681074
0.59255116 0.23302192 0.64216347
0.40152864 0.09192594 0.64244683
0.57050004 0.06860514 0.21681074
0.43050776 0.59524349 0.58185237
0.59190004 0.56860514 0.27620178
0.40383338 0.42333847 0.27620178
0.56528565 0.39277676 0.57672016
0.43210376 0.59744779 0.45882555
0.59190004 0.56860514 0.39498387
0.40383338 0.42333847 0.39498387
0.56346567 0.39561530 0.45733376
0.42523338 0.59000514 0.33559283
0.59876238 0.56149641 0.51813535
0.39712119 0.43098953 0.51855204
0.57050004 0.40193847 0.33559283
0.42523338 0.59000514 0.21681074
0.59703432 0.56107644 0.63554727
0.40278605 0.42314770 0.64282793
0.57050004 0.40193847 0.21681074
0.42950418 0.93149233 0.57678798
0.59190004 0.90193847 0.27620178
0.40383338 0.75667181 0.27620178
0.56386921 0.73083067 0.58130845
0.43143586 0.93020432 0.45724217
0.59190004 0.90193847 0.39498387
0.40383338 0.75667181 0.39498387
0.56270991 0.72800105 0.45913286
0.42523338 0.92333847 0.33559283
0.59771195 0.89547366 0.51791569
0.39575297 0.76398369 0.51795589
0.57050004 0.73527181 0.33559283
0.42523338 0.92333847 0.21681074
0.59151641 0.90403732 0.64298804
0.39548417 0.76022921 0.63530177
0.57050004 0.73527181 0.21681074
0.76383128 0.26118253 0.57707981
0.92523338 0.23527181 0.27620178
0.73716671 0.09000514 0.27620178
0.89849919 0.06332809 0.57785521
0.76513459 0.26298476 0.45704245
0.92523338 0.23527181 0.39498387
0.73716671 0.09000514 0.39498387
0.89709090 0.06192868 0.45744841
0.75856671 0.25667181 0.33559283
0.93159987 0.22866464 0.51770957
0.72959407 0.09717125 0.51797022
0.90383338 0.06860514 0.33559283
0.75856671 0.25667181 0.21681074
0.92698675 0.23284718 0.64274937
0.73558637 0.09177610 0.64209093
0.90383338 0.06860514 0.21681074
0.76645803 0.59394870 0.57830868
0.92523338 0.56860514 0.27620178
0.73716671 0.42333847 0.27620178
0.89868623 0.39478195 0.57690339
0.76532724 0.59748903 0.45816183
0.92523338 0.56860514 0.39498387
0.73716671 0.42333847 0.39498387
0.89726119 0.39520323 0.45714646
0.75856671 0.59000514 0.33559283
0.93218856 0.56210238 0.51771652
0.73042702 0.42970906 0.51696094
0.90383338 0.40193847 0.33559283
0.75856671 0.59000514 0.21681074
0.92980250 0.56497072 0.63958188
0.73864806 0.42070604 0.64290178
0.90383338 0.40193847 0.21681074
0.76328187 0.93086015 0.57704606
0.92523338 0.90193847 0.27620178
0.73716671 0.75667181 0.27620178
0.89827032 0.72955389 0.58030662
0.76456483 0.92991124 0.45730256
0.92523338 0.90193847 0.39498387
0.73716671 0.75667181 0.39498387
0.89662213 0.72893340 0.45775105
0.75856671 0.92333847 0.33559283
0.93084026 0.89495000 0.51846208
0.72966517 0.76363526 0.51834568
0.90383338 0.73527181 0.33559283
0.75856671 0.92333847 0.21681074
0.92549880 0.90120862 0.64296775
0.73509280 0.76143631 0.63895486
0.90383338 0.73527181 0.21681074
0.51079940 0.67563592 0.71025229
0.46252729 0.69982117 0.77746090
0.78374216 0.65191770 0.73088070
0.35699243 0.61827037 0.78484814
0.54526933 0.67671762 0.83433836
0.42602921 0.82956076 0.77589005
0.84617129 0.72532201 0.75235937
0.79398800 0.55735240 0.75477204
0.31142210 0.62281584 0.74942279
0.37857980 0.54247818 0.78964799
0.31423386 0.63748975 0.81972315
0.57009384 0.60179196 0.83447586
0.60730622 0.72485279 0.83237591
0.50970044 0.68871170 0.87234299
0.38955877 0.84830183 0.81227457
0.48737470 0.87697052 0.77159336
0.37879358 0.84428297 0.74262279
0.83775185 0.73303360 0.79360241
0.91606262 0.70383202 0.74427654
0.83442216 0.79522532 0.73466404
0.74442117 0.50595584 0.73846556
0.86267850 0.53050427 0.74681728
0.78436575 0.56336865 0.79613307
0.71530400 0.66985114 0.72185396
position of ions in cartesian coordinates (Angst):
13.81916510 2.24185567 14.71188985
2.27637525 4.55604858 6.84095464
13.78678363 2.26782321 11.47843564
2.27637525 4.55604858 9.78294469
13.80582521 2.25015853 8.31194979
2.27443443 4.57897595 12.64972362
13.80582521 2.25015853 5.36995974
2.29270400 4.56574756 15.51613474
13.83062118 6.83035904 14.65936047
2.27637525 9.16782853 6.84095464
13.78765443 6.88319040 11.47349542
2.27637525 9.16782853 9.78294469
13.80582521 6.86193862 8.31194979
2.24963348 9.18811598 12.64989476
13.80582521 6.86193862 5.36995974
2.27132369 9.16798183 15.51430265
13.77869148 11.45571216 14.71670746
2.27637525 13.77960862 6.84095464
13.77582244 11.49102313 11.48908859
2.27637525 13.77960862 9.78294469
13.80582521 11.47371858 8.31194979
2.24061035 13.80385796 12.64799110
13.80582521 11.47371858 5.36995974
2.26857005 13.76637332 15.52295509
4.56991422 2.24589406 14.70183876
6.88815521 4.55604858 6.84095464
4.56248049 2.27005458 11.47819267
6.88815521 4.55604858 9.78294469
4.58226516 2.25015853 8.31194979
6.86758980 4.57889916 12.64872497
4.58226516 2.25015853 5.36995974
6.88406299 4.54806738 15.51872324
4.63043304 6.90975771 14.72009721
6.88815521 9.16782853 6.84095464
4.57676215 6.89911114 11.49512479
6.88815521 9.16782853 9.78294469
4.58226516 6.86193862 8.31194979
6.85605431 9.17727585 12.74817477
4.58226516 6.86193862 5.36995974
6.92294929 9.18900047 15.76139773
4.53312134 11.51050425 14.62408322
6.88815521 13.77960862 6.84095464
4.56466633 11.48711118 11.46204000
6.88815521 13.77960862 9.78294469
4.58226516 11.47371858 8.31194979
6.86356026 13.80108550 12.64955916
4.58226516 11.47371858 5.36995974
6.87410736 13.78279545 15.52227372
9.18568982 2.24607669 14.68976240
11.49993516 4.55604858 6.84095464
9.17243335 2.26523919 11.47810697
11.49993516 4.55604858 9.78294469
9.19404525 2.25015853 8.31194979
11.49057708 4.56093065 12.64087328
9.19404525 2.25015853 5.36995974
11.50790570 4.53316631 15.51132529
9.24484586 6.80622578 14.62626825
11.49993516 9.16782853 6.84095464
9.17633962 6.89664153 11.46807198
11.49993516 9.16782853 9.78294469
9.19404525 6.86193862 8.31194979
11.48718673 9.19809555 12.68636732
9.19404525 6.86193862 5.36995974
11.47804544 9.12494700 15.60714238
9.13343277 11.47500000 14.67966203
11.49993516 13.77960862 6.84095464
9.15533079 11.46627765 11.48369883
11.49993516 13.77960862 9.78294469
9.19404525 11.47371858 8.31194979
11.46680602 13.78770963 12.64738032
9.19404525 11.47371858 5.36995974
11.48740256 13.78217508 15.51267639
1.35117231 3.62588428 14.31222736
3.57735835 3.25506548 6.84095464
0.97539202 1.24525171 6.84095464
3.19471047 0.87112876 14.30335721
1.36434300 3.64468194 11.33117055
3.57735835 3.25506548 9.78294469
0.97539202 1.24525171 9.78294469
3.17625330 0.86471899 11.32752273
1.27146830 3.55114176 8.31194979
3.66578222 3.16556149 12.83149989
0.87136466 1.34673615 12.83899739
3.28128207 0.94917544 8.31194979
1.27146830 3.55114176 5.36995974
3.59046470 3.22887394 15.91167509
0.95144430 1.26430436 15.92260272
3.28128207 0.94917544 5.36995974
1.35691660 8.23181022 14.29482886
3.57735835 7.86684544 6.84095464
0.97539202 5.85703167 6.84095464
3.20895824 5.49065927 14.30341962
1.35904739 8.25367006 11.32080194
3.57735835 7.86684544 9.78294469
0.97539202 5.85703167 9.78294469
3.19054977 5.47613300 11.32780384
1.27146830 8.16292171 8.31194979
3.67102567 7.78756119 12.83650202
0.87860054 5.95491324 12.82460027
3.28128207 5.56095539 8.31194979
1.27146830 8.16292171 5.36995974
3.57243601 7.86304681 15.92224755
0.96732145 5.85721097 15.90701897
3.28128207 5.56095539 5.36995974
1.33257817 12.84556628 14.30527053
3.57735835 12.47862539 6.84095464
0.97539202 10.46881176 6.84095464
3.14791174 10.11328669 14.27766714
1.34843001 12.87334695 11.32579665
3.57735835 12.47862539 9.78294469
0.97539202 10.46881176 9.78294469
3.18108972 10.08581634 11.32503107
1.27146830 12.77470167 8.31194979
3.65308221 12.39641400 12.79651836
0.85767735 10.55842077 12.83021443
3.28128207 10.17273548 8.31194979
1.27146830 12.77470167 5.36995974
3.55831704 12.48909791 15.92407616
0.94908537 10.48029177 15.92634144
3.28128207 10.17273548 5.36995974
5.94524400 3.62062948 14.30973397
8.18913830 3.25506548 6.84095464
5.58717212 1.24525171 6.84095464
7.80730007 0.88015286 14.30396006
5.96573386 3.64555841 11.32433212
8.18913830 3.25506548 9.78294469
5.58717212 1.24525171 9.78294469
7.79731331 0.85844826 11.32337236
5.88324839 3.55114176 8.31194979
8.27302003 3.15805844 12.82325661
5.48586588 1.34826758 12.82279940
7.89306202 0.94917544 8.31194979
5.88324839 3.55114176 5.36995974
8.19814677 3.22393749 15.90507914
5.55528525 1.27182663 15.91209739
7.89306202 0.94917544 5.36995974
5.95622123 8.23539607 14.41129623
8.18913830 7.86684544 6.84095464
5.58717212 5.85703167 6.84095464
7.82091916 5.43420002 14.28418185
5.97830243 8.26589331 11.36417287
8.18913830 7.86684544 9.78294469
5.58717212 5.85703167 9.78294469
7.79573912 5.47347218 11.32722427
5.88324839 8.16292171 8.31194979
8.28408111 7.76849374 12.83315562
5.49430668 5.96288668 12.84347618
7.89306202 5.56095539 8.31194979
5.88324839 8.16292171 5.36995974
8.26017281 7.76268331 15.74120936
5.57268195 5.85439230 15.92153646
7.89306202 5.56095539 5.36995974
5.94233636 12.88751309 14.28586162
8.18913830 12.47862539 6.84095464
5.58717212 10.46881176 6.84095464
7.80132224 10.11129080 14.39782444
5.96906181 12.86969304 11.32495578
8.18913830 12.47862539 9.78294469
5.58717212 10.46881176 9.78294469
7.78528293 10.07214205 11.37178431
5.88324839 12.77470167 8.31194979
8.26954805 12.38918255 12.82771509
5.47537690 10.56997411 12.82871077
7.89306202 10.17273548 8.31194979
5.88324839 12.77470167 5.36995974
8.18383065 12.50766369 15.92550206
5.47165796 10.51802960 15.73512883
7.89306202 10.17273548 5.36995974
10.56786546 3.61354910 14.29308965
12.80091839 3.25506548 6.84095464
10.19895207 1.24525171 6.84095464
12.43104178 0.87616566 14.31229473
10.58589720 3.63848357 11.32000912
12.80091839 3.25506548 9.78294469
10.19895207 1.24525171 9.78294469
12.41155761 0.85680434 11.33006392
10.49502835 3.55114176 8.31194979
12.88900095 3.16365304 12.82260992
10.09418202 1.34439728 12.82906569
12.50484212 0.94917544 8.31194979
10.49502835 3.55114176 5.36995974
12.82517686 3.22151990 15.91959069
10.17708753 1.26975355 15.90328247
12.50484212 0.94917544 5.36995974
10.60420744 8.21748221 14.32352625
12.80091839 7.86684544 6.84095464
10.19895207 5.85703167 6.84095464
12.43362955 5.46194250 14.28872009
10.58856258 8.26646388 11.34773388
12.80091839 7.86684544 9.78294469
10.19895207 5.85703167 9.78294469
12.41391363 5.46777106 11.32258524
10.49502835 8.16292171 8.31194979
12.89714567 7.77687754 12.82278206
10.10570617 5.94517095 12.80406788
12.50484212 5.56095539 8.31194979
10.49502835 8.16292171 5.36995974
12.86413372 7.81656200 15.84113842
10.21944705 5.82061110 15.92336557
12.50484212 5.56095539 5.36995974
10.56026419 12.87876667 14.29225373
12.80091839 12.47862539 6.84095464
10.19895207 10.46881176 6.84095464
12.42787529 10.09362612 14.37301115
10.57801438 12.86563818 11.32645151
12.80091839 12.47862539 9.78294469
10.19895207 10.46881176 9.78294469
12.40507202 10.08504143 11.33755970
10.49502835 12.77470167 8.31194979
12.87849148 12.38193753 12.84124806
10.09516571 10.56515346 12.83836507
12.50484212 10.17273548 8.31194979
10.49502835 12.77470167 5.36995974
12.80459057 12.46852767 15.92499951
10.17025882 10.53473024 15.82560841
12.50484212 10.17273548 5.36995974
7.06708337 9.34765267 17.59150031
6.39922232 9.68226383 19.25612047
10.84333926 9.01950303 18.10242394
4.93911165 8.55398078 19.43908734
7.54398657 9.36261836 20.66485913
5.89425897 11.47725517 19.21721372
11.70706750 10.03507662 18.63440678
10.98509394 7.71115995 18.69416370
4.30863064 8.61686890 18.56167369
5.23778025 7.50537006 19.55796983
4.34753229 8.81988744 20.30287019
7.88744211 8.32599638 20.66826472
8.40228804 10.02858480 20.61625324
7.05187889 9.52856053 21.60615628
5.38967803 11.73654424 20.11838406
6.74299468 12.13318531 19.11079348
5.24073797 11.68094195 18.39325156
11.59058168 10.14176909 19.65591275
12.67403781 9.73775530 18.43421157
11.54451429 11.00221268 18.19612956
10.29931999 7.00007107 18.29028545
11.93545036 7.33970695 18.49714052
10.85196684 7.79439682 19.71859203
9.89647404 9.26761827 17.87885001
--------------------------------------------------------------------------------------------------------
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 809779. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 40170. 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 2373
Maximum index for augmentation-charges 1762 (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) : 0.2461239E+05 (-0.7836476E+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 = 625372.98085016
-Hartree energ DENC = -786303.57381019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8569.83798844
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.01059967
eigenvalues EBANDS = -6074.84692691
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24612.38749271 eV
energy without entropy = 24612.39809237 energy(sigma->0) = 24612.39102593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2433
total energy-change (2. order) :-0.2238311E+05 (-0.2138990E+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 = 625372.98085016
-Hartree energ DENC = -786303.57381019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8569.83798844
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = 0.00153054
eigenvalues EBANDS = -28457.96673708
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2229.27981274 eV
energy without entropy = 2229.27828220 energy(sigma->0) = 2229.27930256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2565
total energy-change (2. order) :-0.4401366E+04 (-0.4354590E+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 = 625372.98085016
-Hartree energ DENC = -786303.57381019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8569.83798844
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.05641871
eigenvalues EBANDS = -32859.27509951
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2172.08649894 eV
energy without entropy = -2172.03008023 energy(sigma->0) = -2172.06769270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4363108E+03 (-0.4355523E+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 = 625372.98085016
-Hartree energ DENC = -786303.57381019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8569.83798844
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -33295.58592122
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2608.39732088 eV
energy without entropy = -2608.34090194 energy(sigma->0) = -2608.37851457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) :-0.5878908E+02 (-0.5877349E+02)
number of electron 1778.9998142 magnetization
augmentation part 361.8024718 magnetization
Broyden mixing:
rms(total) = 0.19075E+02 rms(broyden)= 0.19071E+02
rms(prec ) = 0.19889E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -786303.57381019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8569.83798844
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -33354.37500217
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2667.18640184 eV
energy without entropy = -2667.12998289 energy(sigma->0) = -2667.16759552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3051
total energy-change (2. order) : 0.6153127E+03 (-0.4385253E+03)
number of electron 1778.9999012 magnetization
augmentation part 377.7900488 magnetization
Broyden mixing:
rms(total) = 0.87119E+01 rms(broyden)= 0.87020E+01
rms(prec ) = 0.90902E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7673
0.7673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -786522.68710634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8647.77045914
PAW double counting = 164353.82710021 -163458.51206783
entropy T*S EENTRO = 0.07633306
eigenvalues EBANDS = -32330.61129671
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2051.87368755 eV
energy without entropy = -2051.95002061 energy(sigma->0) = -2051.89913190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) : 0.1188350E+02 (-0.1173819E+03)
number of electron 1778.9998658 magnetization
augmentation part 345.1168827 magnetization
Broyden mixing:
rms(total) = 0.52498E+01 rms(broyden)= 0.52483E+01
rms(prec ) = 0.54191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1199
1.6291 0.6106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -787223.12533412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8625.39841335
PAW double counting = 174970.35733965 -174037.59342763
entropy T*S EENTRO = 0.04654936
eigenvalues EBANDS = -31633.33662353
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2039.99019200 eV
energy without entropy = -2040.03674135 energy(sigma->0) = -2040.00570845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.2815105E+02 (-0.2038493E+02)
number of electron 1778.9998809 magnetization
augmentation part 353.3212154 magnetization
Broyden mixing:
rms(total) = 0.22998E+01 rms(broyden)= 0.22987E+01
rms(prec ) = 0.23991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2130
2.1270 0.9796 0.5324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -787213.74082896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8620.38365822
PAW double counting = 190999.88173072 -189941.87509181
entropy T*S EENTRO = 0.05728197
eigenvalues EBANDS = -31734.80878591
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2011.83914484 eV
energy without entropy = -2011.89642682 energy(sigma->0) = -2011.85823884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2336065E+00 (-0.5271157E+01)
number of electron 1778.9998764 magnetization
augmentation part 348.9543453 magnetization
Broyden mixing:
rms(total) = 0.12755E+01 rms(broyden)= 0.12752E+01
rms(prec ) = 0.13548E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0877
2.0557 1.1753 0.5599 0.5599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -787557.40725072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8623.43792059
PAW double counting = 199653.55005665 -198463.37677493
entropy T*S EENTRO = 0.05782179
eigenvalues EBANDS = -31526.59741559
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2012.07275129 eV
energy without entropy = -2012.13057308 energy(sigma->0) = -2012.09202522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.1558169E+01 (-0.1175821E+01)
number of electron 1778.9998743 magnetization
augmentation part 347.0046973 magnetization
Broyden mixing:
rms(total) = 0.54865E+00 rms(broyden)= 0.54829E+00
rms(prec ) = 0.56991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2281
2.3023 1.7657 0.9654 0.5535 0.5535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -787831.91705626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8627.33936772
PAW double counting = 200248.14487131 -199008.30006800
entropy T*S EENTRO = 0.05133054
eigenvalues EBANDS = -31304.09591826
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2010.51458203 eV
energy without entropy = -2010.56591257 energy(sigma->0) = -2010.53169221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2958
total energy-change (2. order) :-0.1496065E+00 (-0.2753937E+00)
number of electron 1778.9998745 magnetization
augmentation part 346.2496835 magnetization
Broyden mixing:
rms(total) = 0.23606E+00 rms(broyden)= 0.23576E+00
rms(prec ) = 0.25539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1835
2.5771 1.7329 0.9752 0.6361 0.6361 0.5433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -788178.27140571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8635.85055259
PAW double counting = 202113.01713311 -200779.41135799
entropy T*S EENTRO = 0.03276955
eigenvalues EBANDS = -31060.14477095
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2010.66418850 eV
energy without entropy = -2010.69695804 energy(sigma->0) = -2010.67511168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.8068343E-01 (-0.5364797E-01)
number of electron 1778.9998748 magnetization
augmentation part 346.3401152 magnetization
Broyden mixing:
rms(total) = 0.11048E+00 rms(broyden)= 0.11043E+00
rms(prec ) = 0.12736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1677
2.6447 1.5497 1.1521 0.8590 0.8590 0.5545 0.5545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -788283.86198003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8637.35373982
PAW double counting = 202707.19938883 -201351.26799782
entropy T*S EENTRO = 0.04197541
eigenvalues EBANDS = -30978.31152220
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2010.58350507 eV
energy without entropy = -2010.62548048 energy(sigma->0) = -2010.59749687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.1181322E-01 (-0.2283250E-01)
number of electron 1778.9998745 magnetization
augmentation part 346.3485294 magnetization
Broyden mixing:
rms(total) = 0.67484E-01 rms(broyden)= 0.67405E-01
rms(prec ) = 0.85333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1296
2.6826 1.4909 1.4909 0.8862 0.6997 0.6997 0.5436 0.5436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -788353.85319559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8637.48270796
PAW double counting = 202835.80606628 -201474.27516490
entropy T*S EENTRO = 0.04607092
eigenvalues EBANDS = -30914.04106744
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2010.57169185 eV
energy without entropy = -2010.61776277 energy(sigma->0) = -2010.58704882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.1020406E-01 (-0.3860483E-02)
number of electron 1778.9998747 magnetization
augmentation part 346.3155724 magnetization
Broyden mixing:
rms(total) = 0.44813E-01 rms(broyden)= 0.44805E-01
rms(prec ) = 0.62272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1798
2.7488 1.8777 1.5941 0.9462 0.8718 0.8718 0.5351 0.6008 0.5718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -788401.29581524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8637.67190450
PAW double counting = 202855.33017780 -201490.21013763
entropy T*S EENTRO = 0.04385624
eigenvalues EBANDS = -30870.36436438
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2010.56148779 eV
energy without entropy = -2010.60534403 energy(sigma->0) = -2010.57610654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.8055335E-02 (-0.3546569E-02)
number of electron 1778.9998747 magnetization
augmentation part 346.2459324 magnetization
Broyden mixing:
rms(total) = 0.28014E-01 rms(broyden)= 0.27983E-01
rms(prec ) = 0.41666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1844
2.8345 2.4024 1.4173 1.1322 0.8775 0.7506 0.7506 0.5303 0.5740 0.5740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -788499.54356545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.11022694
PAW double counting = 202822.00510840 -201450.54615206
entropy T*S EENTRO = 0.04194220
eigenvalues EBANDS = -30778.88388339
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2010.55343245 eV
energy without entropy = -2010.59537465 energy(sigma->0) = -2010.56741319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2958
total energy-change (2. order) : 0.2407103E-02 (-0.1082798E-02)
number of electron 1778.9998747 magnetization
augmentation part 346.2157691 magnetization
Broyden mixing:
rms(total) = 0.22452E-01 rms(broyden)= 0.22442E-01
rms(prec ) = 0.32606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1611
2.8117 2.5571 1.3306 1.3306 0.8088 0.8088 0.8150 0.6719 0.5910 0.5231
0.5231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -788561.06811687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.31407292
PAW double counting = 202785.14018296 -201411.42908825
entropy T*S EENTRO = 0.04254741
eigenvalues EBANDS = -30719.81351443
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2010.55102535 eV
energy without entropy = -2010.59357276 energy(sigma->0) = -2010.56520782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.5284197E-03 (-0.6334458E-03)
number of electron 1778.9998746 magnetization
augmentation part 346.2096067 magnetization
Broyden mixing:
rms(total) = 0.14718E-01 rms(broyden)= 0.14709E-01
rms(prec ) = 0.24079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1885
2.9424 2.6330 1.5133 1.5133 0.9211 0.9211 0.8153 0.8153 0.6139 0.5449
0.5449 0.4830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -788594.80370198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.35961487
PAW double counting = 202763.72302085 -201390.23070738
entropy T*S EENTRO = 0.04315462
eigenvalues EBANDS = -30685.90582566
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2010.55155377 eV
energy without entropy = -2010.59470839 energy(sigma->0) = -2010.56593865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2886
total energy-change (2. order) :-0.4380443E-02 (-0.6385368E-03)
number of electron 1778.9998747 magnetization
augmentation part 346.2238957 magnetization
Broyden mixing:
rms(total) = 0.13440E-01 rms(broyden)= 0.13430E-01
rms(prec ) = 0.18205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2573
3.6309 2.6352 2.2544 1.4081 1.1575 0.8035 0.8035 0.8650 0.6238 0.6238
0.5298 0.5298 0.4794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -788655.57089172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.42115470
PAW double counting = 202753.00986567 -201380.21797402
entropy T*S EENTRO = 0.04332063
eigenvalues EBANDS = -30624.50430039
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2010.55593421 eV
energy without entropy = -2010.59925484 energy(sigma->0) = -2010.57037442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.3739980E-02 (-0.3593998E-03)
number of electron 1778.9998747 magnetization
augmentation part 346.2337963 magnetization
Broyden mixing:
rms(total) = 0.97663E-02 rms(broyden)= 0.97607E-02
rms(prec ) = 0.12268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3333
4.8430 2.8156 2.2831 1.4951 1.0753 0.8399 0.8399 0.9511 0.6995 0.6995
0.5648 0.5648 0.5345 0.4604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -788699.60421342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.45192603
PAW double counting = 202750.08101555 -201377.91359076
entropy T*S EENTRO = 0.04297834
eigenvalues EBANDS = -30579.88068086
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2010.55967419 eV
energy without entropy = -2010.60265254 energy(sigma->0) = -2010.57400031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2895
total energy-change (2. order) :-0.1600924E-02 (-0.1657142E-03)
number of electron 1778.9998747 magnetization
augmentation part 346.2245192 magnetization
Broyden mixing:
rms(total) = 0.41791E-02 rms(broyden)= 0.41728E-02
rms(prec ) = 0.63731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3404
5.3888 2.8140 2.2702 1.5146 1.0771 1.0771 0.8286 0.8286 0.8746 0.6410
0.6410 0.5789 0.5789 0.5314 0.4606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -788720.32272737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.44836300
PAW double counting = 202736.76720768 -201364.98269317
entropy T*S EENTRO = 0.04272987
eigenvalues EBANDS = -30558.77704605
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2010.56127512 eV
energy without entropy = -2010.60400499 energy(sigma->0) = -2010.57551841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2922
total energy-change (2. order) :-0.2019205E-02 (-0.3910647E-04)
number of electron 1778.9998747 magnetization
augmentation part 346.2244913 magnetization
Broyden mixing:
rms(total) = 0.39759E-02 rms(broyden)= 0.39742E-02
rms(prec ) = 0.55766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3542
5.7613 2.8466 2.2677 1.5448 1.5448 1.0696 0.9730 0.8317 0.8317 0.6502
0.6502 0.5813 0.5813 0.5370 0.5370 0.4599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -788727.88517842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.44190513
PAW double counting = 202738.44613571 -201366.69674054
entropy T*S EENTRO = 0.04270730
eigenvalues EBANDS = -30551.17501442
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2010.56329432 eV
energy without entropy = -2010.60600163 energy(sigma->0) = -2010.57753009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.2848521E-02 (-0.2102965E-04)
number of electron 1778.9998747 magnetization
augmentation part 346.2254029 magnetization
Broyden mixing:
rms(total) = 0.24823E-02 rms(broyden)= 0.24814E-02
rms(prec ) = 0.37070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4057
6.3732 2.9341 2.4189 2.0634 1.5609 1.0438 1.0438 0.8498 0.8498 0.7208
0.7208 0.6079 0.6079 0.5661 0.5515 0.5284 0.4558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -788733.08775056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.42551460
PAW double counting = 202741.35560073 -201369.79878736
entropy T*S EENTRO = 0.04278359
eigenvalues EBANDS = -30545.76639477
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2010.56614285 eV
energy without entropy = -2010.60892644 energy(sigma->0) = -2010.58040404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) :-0.2717284E-02 (-0.2024187E-04)
number of electron 1778.9998747 magnetization
augmentation part 346.2264491 magnetization
Broyden mixing:
rms(total) = 0.16098E-02 rms(broyden)= 0.16086E-02
rms(prec ) = 0.23540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4262
6.7652 3.1530 2.6148 2.2285 1.4197 1.1900 0.8480 0.8480 1.0184 0.8977
0.6762 0.6762 0.6248 0.6248 0.5578 0.5578 0.5150 0.4555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -788737.07121702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.41769311
PAW double counting = 202744.76778663 -201373.31833444
entropy T*S EENTRO = 0.04283547
eigenvalues EBANDS = -30541.67051479
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2010.56886013 eV
energy without entropy = -2010.61169560 energy(sigma->0) = -2010.58313862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) :-0.1566221E-02 (-0.9539482E-05)
number of electron 1778.9998747 magnetization
augmentation part 346.2251512 magnetization
Broyden mixing:
rms(total) = 0.13362E-02 rms(broyden)= 0.13356E-02
rms(prec ) = 0.17499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4499
7.1211 3.4477 2.7537 2.2644 1.4719 1.4719 0.9797 0.9797 0.8513 0.8513
0.7651 0.7651 0.5919 0.5919 0.6067 0.5446 0.5446 0.4546 0.4913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -788738.32718974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.41804894
PAW double counting = 202745.22685078 -201373.73892936
entropy T*S EENTRO = 0.04282071
eigenvalues EBANDS = -30540.45491861
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2010.57042635 eV
energy without entropy = -2010.61324707 energy(sigma->0) = -2010.58469992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) :-0.9857756E-03 (-0.5447149E-05)
number of electron 1778.9998747 magnetization
augmentation part 346.2247371 magnetization
Broyden mixing:
rms(total) = 0.80854E-03 rms(broyden)= 0.80819E-03
rms(prec ) = 0.10709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4886
7.5515 3.9549 2.8401 2.2393 1.5840 1.5840 1.1138 1.0048 1.0048 0.8440
0.8440 0.6902 0.6902 0.5902 0.5902 0.6073 0.5489 0.5489 0.4872 0.4547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -788738.97613670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.42006962
PAW double counting = 202745.58230125 -201373.99641733
entropy T*S EENTRO = 0.04279747
eigenvalues EBANDS = -30539.90691734
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2010.57141213 eV
energy without entropy = -2010.61420960 energy(sigma->0) = -2010.58567795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) :-0.6378594E-03 (-0.3743125E-05)
number of electron 1778.9998747 magnetization
augmentation part 346.2253297 magnetization
Broyden mixing:
rms(total) = 0.61484E-03 rms(broyden)= 0.61442E-03
rms(prec ) = 0.75316E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5259
7.9225 4.7355 2.7810 2.3867 1.8712 1.5229 1.2896 1.0583 0.8493 0.8493
0.8835 0.7458 0.7458 0.6595 0.5816 0.5816 0.5519 0.5519 0.5359 0.4545
0.4863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -788739.35216747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.41941656
PAW double counting = 202745.62154383 -201373.97084352
entropy T*S EENTRO = 0.04278543
eigenvalues EBANDS = -30539.59567573
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2010.57204999 eV
energy without entropy = -2010.61483542 energy(sigma->0) = -2010.58631180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1833
total energy-change (2. order) :-0.2909665E-03 (-0.1266220E-05)
number of electron 1778.9998747 magnetization
augmentation part 346.2250557 magnetization
Broyden mixing:
rms(total) = 0.39924E-03 rms(broyden)= 0.39911E-03
rms(prec ) = 0.48705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5565
8.1800 5.3358 2.7874 2.6132 2.0947 1.3700 1.3700 1.1879 0.8537 0.8537
0.8853 0.8853 0.7116 0.7116 0.6022 0.6022 0.6378 0.5542 0.5542 0.5225
0.4544 0.4759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -788739.37926148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.41795338
PAW double counting = 202744.37272969 -201372.72117462
entropy T*S EENTRO = 0.04279248
eigenvalues EBANDS = -30539.56827133
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2010.57234095 eV
energy without entropy = -2010.61513343 energy(sigma->0) = -2010.58660511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1707
total energy-change (2. order) :-0.1519154E-03 (-0.9438323E-06)
number of electron 1778.9998747 magnetization
augmentation part 346.2251623 magnetization
Broyden mixing:
rms(total) = 0.22032E-03 rms(broyden)= 0.22009E-03
rms(prec ) = 0.28337E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5563
8.4269 5.6129 2.8681 2.5435 2.2534 1.4831 1.4831 1.0265 1.0265 0.8511
0.8511 0.8395 0.8395 0.7060 0.7060 0.5840 0.5840 0.5817 0.5478 0.5478
0.5058 0.4537 0.4726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -788739.41129021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.41828460
PAW double counting = 202744.11480598 -201372.45165920
entropy T*S EENTRO = 0.04280266
eigenvalues EBANDS = -30539.54832762
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2010.57249287 eV
energy without entropy = -2010.61529553 energy(sigma->0) = -2010.58676042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1599
total energy-change (2. order) :-0.5627060E-04 (-0.3039189E-06)
number of electron 1778.9998747 magnetization
augmentation part 346.2254076 magnetization
Broyden mixing:
rms(total) = 0.15278E-03 rms(broyden)= 0.15271E-03
rms(prec ) = 0.20655E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5497
8.5711 5.7182 2.8719 2.7041 2.2709 1.4964 1.4964 1.1263 1.1263 0.8576
0.8576 0.8144 0.8144 0.8020 0.6754 0.6754 0.5913 0.5913 0.5907 0.5709
0.5398 0.5084 0.4537 0.4694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -788739.47892243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.41860492
PAW double counting = 202744.26484463 -201372.60416320
entropy T*S EENTRO = 0.04280668
eigenvalues EBANDS = -30539.47861065
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2010.57254914 eV
energy without entropy = -2010.61535582 energy(sigma->0) = -2010.58681803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1545
total energy-change (2. order) :-0.3811091E-04 (-0.2757655E-06)
number of electron 1778.9998747 magnetization
augmentation part 346.2252920 magnetization
Broyden mixing:
rms(total) = 0.13473E-03 rms(broyden)= 0.13469E-03
rms(prec ) = 0.17449E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5516
8.6520 5.8363 3.0079 2.7126 2.2881 1.5531 1.5531 1.2428 1.0942 1.0601
0.9067 0.9067 0.8475 0.8475 0.6945 0.6945 0.5848 0.5848 0.6232 0.5926
0.5511 0.5404 0.5004 0.4532 0.4627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -788739.55208631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.41922180
PAW double counting = 202744.08345943 -201372.42637248
entropy T*S EENTRO = 0.04280693
eigenvalues EBANDS = -30539.40250754
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2010.57258725 eV
energy without entropy = -2010.61539418 energy(sigma->0) = -2010.58685623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1554
total energy-change (2. order) :-0.2759887E-04 (-0.1797665E-06)
number of electron 1778.9998747 magnetization
augmentation part 346.2252590 magnetization
Broyden mixing:
rms(total) = 0.86484E-04 rms(broyden)= 0.86461E-04
rms(prec ) = 0.11773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5669
8.7290 5.9486 3.2711 2.7002 2.4031 1.8988 1.5091 1.5091 1.0394 1.0394
0.8458 0.8458 0.9053 0.9053 0.9097 0.6961 0.6961 0.5887 0.5887 0.6409
0.5647 0.5647 0.5341 0.4927 0.4603 0.4522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -788739.60068162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.41934648
PAW double counting = 202744.12480734 -201372.46878109
entropy T*S EENTRO = 0.04280403
eigenvalues EBANDS = -30539.35300090
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2010.57261485 eV
energy without entropy = -2010.61541888 energy(sigma->0) = -2010.58688286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1828198E-04 (-0.2106464E-06)
number of electron 1778.9998747 magnetization
augmentation part 346.2251844 magnetization
Broyden mixing:
rms(total) = 0.53282E-04 rms(broyden)= 0.53229E-04
rms(prec ) = 0.74263E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5689
8.7761 6.0299 3.5877 2.7933 2.4236 2.1345 1.4472 1.4472 1.1003 1.1003
0.9576 0.9576 0.8490 0.8490 0.9510 0.7008 0.7008 0.7329 0.5909 0.5909
0.6054 0.5555 0.5555 0.5289 0.4891 0.4564 0.4480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -788739.65618868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.41913692
PAW double counting = 202744.18992105 -201372.53686908
entropy T*S EENTRO = 0.04279997
eigenvalues EBANDS = -30539.29432424
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2010.57263313 eV
energy without entropy = -2010.61543310 energy(sigma->0) = -2010.58689979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1383
total energy-change (2. order) :-0.5811686E-05 (-0.8835210E-07)
number of electron 1778.9998747 magnetization
augmentation part 346.2251844 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 625372.98085016
-Hartree energ DENC = -788739.68013006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.41887541
PAW double counting = 202744.18302744 -201372.53286862
entropy T*S EENTRO = 0.04279902
eigenvalues EBANDS = -30539.26723305
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2010.57263894 eV
energy without entropy = -2010.61543796 energy(sigma->0) = -2010.58690528
--------------------------------------------------------------------------------------------------------
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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11 -81.4605 12 -81.1077 13 -81.1755 14 -81.4959 15 -81.4408
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21 -81.1692 22 -81.4933 23 -81.4404 24 -81.2495 25 -81.5273
26 -81.1085 27 -81.4612 28 -81.1131 29 -81.1733 30 -81.4838
31 -81.4403 32 -81.3297 33 -81.4684 34 -81.1143 35 -81.4430
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46 -81.5017 47 -81.4418 48 -81.2961 49 -81.5592 50 -81.1083
51 -81.4421 52 -81.1223 53 -81.1694 54 -81.4905 55 -81.4396
56 -81.2490 57 -81.2378 58 -81.1112 59 -81.4768 60 -81.1508
61 -81.1863 62 -81.5617 63 -81.4418 64 -81.4062 65 -81.3377
66 -81.1084 67 -81.4746 68 -81.1165 69 -81.1805 70 -81.4633
71 -81.4416 72 -81.3025 73 -75.2181 74 -74.6241 75 -74.6287
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91 -74.6299 92 -75.1556 93 -74.9246 94 -74.1060 95 -74.0744
96 -74.9079 97 -74.3399 98 -74.4468 99 -74.4666 100 -74.3424
101 -73.8037 102 -74.5060 103 -74.5167 104 -73.8038 105 -75.1972
106 -74.6263 107 -74.6271 108 -75.2361 109 -74.9276 110 -74.1519
111 -74.0472 112 -74.9314 113 -74.3419 114 -74.4591 115 -74.4603
116 -74.3435 117 -73.8033 118 -74.3865 119 -74.5560 120 -73.8037
121 -75.2470 122 -74.6227 123 -74.6274 124 -75.2499 125 -74.9106
126 -74.1196 127 -74.0712 128 -74.9261 129 -74.3414 130 -74.4448
131 -74.4625 132 -74.3407 133 -73.8035 134 -74.5642 135 -74.5526
136 -73.8028 137 -74.7683 138 -74.6247 139 -74.6272 140 -75.2325
141 -74.8201 142 -74.1865 143 -74.0446 144 -74.9186 145 -74.3594
146 -74.4549 147 -74.4516 148 -74.3458 149 -73.8042 150 -74.3075
151 -74.5061 152 -73.8039 153 -75.2195 154 -74.6239 155 -74.6297
156 -74.8372 157 -74.9345 158 -74.1226 159 -74.1239 160 -74.7979
161 -74.3442 162 -74.4608 163 -74.4587 164 -74.3636 165 -73.8031
166 -74.4347 167 -74.2965 168 -73.8044 169 -75.2432 170 -74.6236
171 -74.6275 172 -75.2375 173 -74.9317 174 -74.1312 175 -74.0637
176 -74.8944 177 -74.3392 178 -74.4686 179 -74.4531 180 -74.3441
181 -73.8024 182 -74.5338 183 -74.5747 184 -73.8038 185 -75.1979
186 -74.6234 187 -74.6300 188 -75.2340 189 -74.8944 190 -74.1468
191 -74.0787 192 -74.9405 193 -74.3547 194 -74.4556 195 -74.4676
196 -74.3414 197 -73.8037 198 -74.5214 199 -74.3909 200 -73.8024
201 -75.1879 202 -74.6231 203 -74.6280 204 -75.1065 205 -74.8962
206 -74.1143 207 -74.0866 208 -74.9067 209 -74.3433 210 -74.4521
211 -74.4701 212 -74.3486 213 -73.8044 214 -74.5578 215 -74.4090
216 -73.8040 217 -74.1025 218 -88.0723 219 -68.9688 220 -52.6139
221 -53.0106 222 -52.5742 223 -54.0648 224 -53.8808 225 -36.5100
226 -36.5018 227 -36.7378 228 -36.9035 229 -36.9459 230 -37.1828
231 -36.8444 232 -36.6692 233 -36.5498 234 -37.5985 235 -37.6540
236 -37.2424 237 -37.0852 238 -37.3591 239 -37.4395 240 -38.7602
E-fermi : -0.2313 XC(G=0): -6.4815 alpha+bet : -6.8242
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-2.720 -24.527 0.001 -0.021 -0.001 -0.001 0.017 0.001
-24.527 11.755 -0.000 0.004 -0.000 0.000 -0.003 -0.000
0.001 -0.000 -28.011 -0.001 -0.036 10.961 0.001 0.025
-0.021 0.004 -0.001 -28.017 -0.000 0.001 10.965 -0.000
-0.001 -0.000 -0.036 -0.000 -28.010 0.025 -0.000 10.960
-0.001 0.000 10.961 0.001 0.025 4.772 -0.001 -0.011
0.017 -0.003 0.001 10.965 -0.000 -0.001 4.768 0.000
0.001 -0.000 0.025 -0.000 10.960 -0.011 0.000 4.772
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 3562.86108 3562.86108 3562.86108
Ewald 706276.98429705225.54199************ 111.55361 30.33162 -103.25110
Hartree754590.61404753540.44225************ -13.06808 13.44158 -96.84718
E(xc) -9064.41971 -9064.25235 -9074.12581 0.23619 0.17726 -0.09958
Local ************************************ -93.11400 -42.85676 200.91581
n-local -5806.20648 -5802.06016 -5691.72728 12.43871 -4.94978 5.79002
augment 5301.12797 5301.17037 5179.18333 0.62906 1.29093 -1.27632
Kinetic 32550.17872 32546.99164 32093.85477 -14.44573 3.73577 -3.59289
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -75.0113672 -80.5830525 -122.2231365 4.2297505 1.1706098 1.6387667
in kB -25.3494040 -27.2323040 -41.3041888 1.4294054 0.3955968 0.5538062
external PRESSURE = -31.2952989 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4741.00
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length of vectors
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0.155E+02 -.359E+02 -.944E+03 -.174E+02 0.378E+02 0.951E+03 0.189E+01 -.196E+01 -.710E+01 -.930E-05 -.416E-04 -.557E-04
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0.209E+01 0.160E+01 0.960E+03 -.200E+01 -.150E+01 -.960E+03 -.192E+01 -.193E+01 0.224E+00 -.547E-04 -.278E-05 0.124E-06
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0.719E+02 0.722E+02 0.217E+04 -.770E+02 -.773E+02 -.217E+04 0.546E+01 0.546E+01 0.621E+01 0.109E-03 0.145E-03 0.246E-03
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-----------------------------------------------------------------------------------------------
0.350E+01 0.288E+01 0.122E+03 0.104E-11 -.127E-11 -.105E-10 -.358E+01 -.278E+01 -.122E+03 0.799E-04 -.337E-04 0.309E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.81917 2.24186 14.71189 -0.011743 0.017387 0.001479
2.27638 4.55605 6.84095 0.010572 -0.005589 -2.340857
13.78678 2.26782 11.47844 -0.017829 0.004167 0.037269
2.27638 4.55605 9.78294 -0.097878 0.112168 -0.857688
13.80583 2.25016 8.31195 0.034418 -0.040314 1.444896
2.27443 4.57898 12.64972 0.009416 0.005872 0.025841
13.80583 2.25016 5.36996 -0.004104 0.005890 3.294141
2.29270 4.56575 15.51613 -0.006065 -0.007628 -0.011263
13.83062 6.83036 14.65936 0.017104 -0.030246 -0.006141
2.27638 9.16783 6.84095 0.001774 -0.004934 -2.348068
13.78765 6.88319 11.47350 -0.010467 0.000378 0.033863
2.27638 9.16783 9.78294 -0.120469 0.105046 -0.937896
13.80583 6.86194 8.31195 0.061407 -0.056372 1.425793
2.24963 9.18812 12.64989 0.022586 0.003733 0.027814
13.80583 6.86194 5.36996 -0.003783 -0.009759 3.297527
2.27132 9.16798 15.51430 0.017765 0.026794 0.006043
13.77869 11.45571 14.71671 0.000812 0.035725 0.039180
2.27638 13.77961 6.84095 -0.000326 -0.011335 -2.350300
13.77582 11.49102 11.48909 -0.003871 0.008120 0.034215
2.27638 13.77961 9.78294 -0.141190 0.116953 -0.919448
13.80583 11.47372 8.31195 0.056896 -0.039445 1.512130
2.24061 13.80386 12.64799 0.015272 -0.009821 0.041685
13.80583 11.47372 5.36996 -0.007181 0.003605 3.305101
2.26857 13.76637 15.52296 0.021239 -0.022628 -0.018583
4.56991 2.24589 14.70184 -0.001335 0.007741 -0.019851
6.88816 4.55605 6.84095 -0.006563 -0.009046 -2.348668
4.56248 2.27005 11.47819 0.007443 -0.003975 0.036519
6.88816 4.55605 9.78294 -0.156451 0.131997 -0.901372
4.58227 2.25016 8.31195 0.054538 -0.029963 1.452706
6.86759 4.57890 12.64872 -0.014292 0.008412 0.030666
4.58227 2.25016 5.36996 0.004849 0.002741 3.293616
6.88406 4.54807 15.51872 -0.011362 0.017239 -0.003382
4.63043 6.90976 14.72010 0.051993 0.032773 -0.010035
6.88816 9.16783 6.84095 0.000917 -0.003038 -2.384452
4.57676 6.89911 11.49512 0.012925 0.009649 0.039805
6.88816 9.16783 9.78294 -0.121811 0.131141 -0.303475
4.58227 6.86194 8.31195 0.013986 -0.087555 1.528873
6.85605 9.17728 12.74817 -0.008554 0.015445 0.065792
4.58227 6.86194 5.36996 -0.003430 -0.012264 3.299119
6.92295 9.18900 15.76140 -0.016166 0.017292 0.744907
4.53312 11.51050 14.62408 0.077589 -0.078892 0.086103
6.88816 13.77961 6.84095 0.010015 -0.004924 -2.345269
4.56467 11.48711 11.46204 0.011395 -0.003497 0.072938
6.88816 13.77961 9.78294 -0.076045 0.098857 -0.927897
4.58227 11.47372 8.31195 0.026976 -0.020189 1.359344
6.86356 13.80109 12.64956 -0.016626 -0.003888 0.032035
4.58227 11.47372 5.36996 0.007491 0.003983 3.301515
6.87411 13.78280 15.52227 -0.000746 -0.037938 -0.036392
9.18569 2.24608 14.68976 0.011325 0.015043 -0.009743
11.49994 4.55605 6.84095 0.011610 -0.005318 -2.345377
9.17243 2.26524 11.47811 0.006062 0.006444 0.040361
11.49994 4.55605 9.78294 -0.114308 0.105574 -0.985477
9.19405 2.25016 8.31195 0.045419 -0.034688 1.464878
11.49058 4.56093 12.64087 0.003894 0.001678 0.051116
9.19405 2.25016 5.36996 -0.000671 0.009185 3.299638
11.50791 4.53317 15.51133 -0.018491 0.045380 0.024682
9.24485 6.80623 14.62627 -0.109764 0.030111 0.136743
11.49994 9.16783 6.84095 0.013023 0.005787 -2.362562
9.17634 6.89664 11.46807 -0.010674 -0.007399 0.056455
11.49994 9.16783 9.78294 -0.105162 0.127109 -0.687302
9.19405 6.86194 8.31195 0.060759 -0.112765 1.377274
11.48719 9.19810 12.68637 0.004457 0.007604 -0.015962
9.19405 6.86194 5.36996 0.000864 -0.015100 3.293310
11.47805 9.12495 15.60714 -0.382946 -0.054723 0.520189
9.13343 11.47500 14.67966 -0.032824 -0.055617 0.006111
11.49994 13.77961 6.84095 0.006936 -0.010095 -2.343180
9.15533 11.46628 11.48370 -0.011692 -0.004841 0.039021
11.49994 13.77961 9.78294 -0.102249 0.086125 -0.857461
9.19405 11.47372 8.31195 0.070576 0.017272 1.452165
11.46681 13.78771 12.64738 -0.003503 -0.010566 0.033900
9.19405 11.47372 5.36996 -0.000339 0.002486 3.296068
11.48740 13.78218 15.51268 0.020590 -0.046597 -0.001999
1.35117 3.62588 14.31223 -0.009184 0.020474 -0.006025
3.57736 3.25507 6.84095 2.308817 -2.305229 -0.859375
0.97539 1.24525 6.84095 -2.316504 2.323266 -0.859985
3.19471 0.87113 14.30336 0.012029 0.014663 -0.007903
1.36434 3.64468 11.33117 -0.007509 0.009575 -0.024757
3.57736 3.25507 9.78294 1.782260 -1.784669 0.192484
0.97539 1.24525 9.78294 -1.731384 1.736769 0.075304
3.17625 0.86472 11.32752 0.009192 0.014603 -0.024119
1.27147 3.55114 8.31195 1.818389 1.807103 0.159064
3.66578 3.16556 12.83150 -0.007524 -0.006412 -0.005771
0.87136 1.34674 12.83900 0.000673 -0.001828 -0.005390
3.28128 0.94918 8.31195 -1.819148 -1.823321 0.161716
1.27147 3.55114 5.36996 -0.344813 -0.351082 -0.231422
3.59046 3.22887 15.91168 0.012774 0.014758 0.003597
0.95144 1.26430 15.92260 -0.008750 0.019967 -0.000585
3.28128 0.94918 5.36996 0.344477 0.346256 -0.233328
1.35692 8.23181 14.29483 -0.029847 -0.023752 -0.018950
3.57736 7.86685 6.84095 2.311775 -2.311391 -0.866240
0.97539 5.85703 6.84095 -2.316669 2.305967 -0.858048
3.20896 5.49066 14.30342 0.005653 -0.015622 -0.006241
1.35905 8.25367 11.32080 -0.010659 -0.010521 -0.016945
3.57736 7.86685 9.78294 1.820058 -1.764280 0.214534
0.97539 5.85703 9.78294 -1.716396 1.700013 0.071604
3.19055 5.47613 11.32780 0.013577 -0.008528 -0.020543
1.27147 8.16292 8.31195 1.798164 1.799198 0.138687
3.67103 7.78756 12.83650 -0.013879 0.012384 -0.014532
0.87860 5.95491 12.82460 0.001355 -0.003296 0.004112
3.28128 5.56096 8.31195 -1.811916 -1.807696 0.148421
1.27147 8.16292 5.36996 -0.346303 -0.343221 -0.234609
3.57244 7.86305 15.92225 -0.002056 -0.001291 0.015013
0.96732 5.85721 15.90702 -0.012709 0.002427 -0.014218
3.28128 5.56096 5.36996 0.343923 0.353920 -0.232842
1.33258 12.84557 14.30527 -0.018491 -0.010857 -0.009341
3.57736 12.47863 6.84095 2.317830 -2.311064 -0.850502
0.97539 10.46881 6.84095 -2.312647 2.310411 -0.866932
3.14791 10.11329 14.27767 -0.028104 -0.020006 -0.018336
1.34843 12.87335 11.32580 -0.016199 -0.009333 -0.023300
3.57736 12.47863 9.78294 1.798890 -1.798976 0.199284
0.97539 10.46881 9.78294 -1.725441 1.704396 0.069410
3.18109 10.08582 11.32503 -0.000790 -0.018316 -0.016766
1.27147 12.77470 8.31195 1.817030 1.802904 0.150986
3.65308 12.39641 12.79652 -0.010937 0.001550 -0.033749
0.85768 10.55842 12.83021 0.005476 0.010265 -0.009009
3.28128 10.17274 8.31195 -1.786645 -1.786998 0.143709
1.27147 12.77470 5.36996 -0.347462 -0.356805 -0.234047
3.55832 12.48910 15.92408 -0.028715 0.041847 0.023096
0.94909 10.48029 15.92634 -0.022155 -0.004435 -0.018474
3.28128 10.17274 5.36996 0.344810 0.353133 -0.234509
5.94524 3.62063 14.30973 0.016383 0.019622 -0.009571
8.18914 3.25507 6.84095 2.311146 -2.303088 -0.860294
5.58717 1.24525 6.84095 -2.305671 2.321040 -0.859728
7.80730 0.88015 14.30396 0.002245 0.020796 -0.008392
5.96573 3.64556 11.32433 0.016766 0.015937 -0.019624
8.18914 3.25507 9.78294 1.793081 -1.791236 0.199524
5.58717 1.24525 9.78294 -1.732981 1.728968 0.088237
7.79731 0.85845 11.32337 0.005047 0.019520 -0.019712
5.88325 3.55114 8.31195 1.796280 1.794283 0.145354
8.27302 3.15806 12.82326 -0.008902 -0.010824 -0.010731
5.48587 1.34827 12.82280 -0.013558 -0.007410 -0.006926
7.89306 0.94918 8.31195 -1.811237 -1.817999 0.149917
5.88325 3.55114 5.36996 -0.356679 -0.351591 -0.231773
8.19815 3.22394 15.90508 -0.002374 0.016259 0.005729
5.55529 1.27183 15.91210 0.008701 0.014676 0.012824
7.89306 0.94918 5.36996 0.347305 0.344726 -0.231252
5.95622 8.23540 14.41130 -0.047437 -0.061516 -0.061799
8.18914 7.86685 6.84095 2.310229 -2.309911 -0.855930
5.58717 5.85703 6.84095 -2.302598 2.307228 -0.865357
7.82092 5.43420 14.28418 -0.025950 -0.016597 -0.014251
5.97830 8.26589 11.36417 0.008902 -0.016066 -0.029647
8.18914 7.86685 9.78294 1.793780 -1.763376 0.283815
5.58717 5.85703 9.78294 -1.668785 1.722404 0.068810
7.79574 5.47347 11.32722 -0.004369 -0.012972 -0.015510
5.88325 8.16292 8.31195 1.853821 1.862710 0.207175
8.28408 7.76849 12.83316 0.005296 0.010721 -0.024755
5.49431 5.96289 12.84348 -0.009037 -0.010803 -0.010626
7.89306 5.56096 8.31195 -1.787795 -1.782810 0.150492
5.88325 8.16292 5.36996 -0.352747 -0.338690 -0.227359
8.26017 7.76268 15.74121 0.090106 -0.104427 -0.132109
5.57268 5.85439 15.92154 0.012868 -0.024068 -0.001572
7.89306 5.56096 5.36996 0.350426 0.355300 -0.231792
5.94234 12.88751 14.28586 0.030639 0.026184 -0.013073
8.18914 12.47863 6.84095 2.315213 -2.311345 -0.855877
5.58717 10.46881 6.84095 -2.302268 2.309209 -0.857207
7.80132 10.11129 14.39782 0.068704 0.075850 -0.082397
5.96906 12.86969 11.32496 0.020476 0.006305 -0.018155
8.18914 12.47863 9.78294 1.768597 -1.836548 0.211218
5.58717 10.46881 9.78294 -1.688814 1.690680 0.143238
7.78528 10.07214 11.37178 0.020251 -0.000203 -0.024964
5.88325 12.77470 8.31195 1.785001 1.777587 0.151746
8.26955 12.38918 12.82772 -0.009819 -0.000517 -0.015613
5.47538 10.56997 12.82871 -0.015491 0.008052 -0.030304
7.89306 10.17274 8.31195 -1.844889 -1.850713 0.216873
5.88325 12.77470 5.36996 -0.358133 -0.357802 -0.233628
8.18383 12.50766 15.92550 -0.005366 0.041418 0.006113
5.47166 10.51803 15.73513 -0.141114 0.121954 -0.133951
7.89306 10.17274 5.36996 0.348444 0.349988 -0.227903
10.56787 3.61355 14.29309 -0.010602 -0.001173 -0.023809
12.80092 3.25507 6.84095 2.303386 -2.307376 -0.856103
10.19895 1.24525 6.84095 -2.317613 2.317934 -0.862699
12.43104 0.87617 14.31229 -0.004135 0.019924 -0.015372
10.58590 3.63848 11.32001 -0.010804 0.007964 -0.021795
12.80092 3.25507 9.78294 1.811608 -1.812162 0.205975
10.19895 1.24525 9.78294 -1.722091 1.712929 0.070696
12.41156 0.85680 11.33006 -0.010274 0.017104 -0.022193
10.49503 3.55114 8.31195 1.809905 1.803605 0.147748
12.88900 3.16365 12.82261 0.016152 -0.011978 -0.017873
10.09418 1.34440 12.82907 0.013963 -0.008533 -0.005654
12.50484 0.94918 8.31195 -1.794920 -1.812332 0.151995
10.49503 3.55114 5.36996 -0.350435 -0.350857 -0.231573
12.82518 3.22152 15.91959 0.016252 -0.003664 -0.009148
10.17709 1.26975 15.90328 0.000482 0.017070 0.005624
12.50484 0.94918 5.36996 0.357123 0.345376 -0.233969
10.60421 8.21748 14.32353 0.135035 0.140177 0.049599
12.80092 7.86685 6.84095 2.297054 -2.311307 -0.858924
10.19895 5.85703 6.84095 -2.326221 2.315686 -0.849238
12.43363 5.46194 14.28872 0.014869 0.009809 -0.021862
10.58856 8.26646 11.34773 0.004231 0.003132 -0.013763
12.80092 7.86685 9.78294 1.755177 -1.782446 0.231531
10.19895 5.85703 9.78294 -1.731467 1.747860 0.074480
12.41391 5.46777 11.32259 -0.007508 -0.003316 -0.020644
10.49503 8.16292 8.31195 1.813413 1.820393 0.185082
12.89715 7.77688 12.82278 0.009444 0.019033 -0.000717
10.10571 5.94517 12.80407 0.020901 -0.005044 -0.031565
12.50484 5.56096 8.31195 -1.791889 -1.799062 0.150153
10.49503 8.16292 5.36996 -0.347671 -0.341630 -0.231466
12.86413 7.81656 15.84114 -0.102055 0.090114 0.153235
10.21945 5.82061 15.92337 0.016815 -0.016192 -0.006110
12.50484 5.56096 5.36996 0.359192 0.356467 -0.234155
10.56026 12.87877 14.29225 0.012572 0.010071 -0.014055
12.80092 12.47863 6.84095 2.297343 -2.302313 -0.865928
10.19895 10.46881 6.84095 -2.323259 2.309860 -0.860765
12.42788 10.09363 14.37301 -0.088507 -0.094557 0.039017
10.57801 12.86564 11.32645 -0.004737 -0.009729 -0.023267
12.80092 12.47863 9.78294 1.749080 -1.786759 0.196984
10.19895 10.46881 9.78294 -1.758446 1.675234 0.125843
12.40507 10.08504 11.33756 -0.019614 -0.014023 -0.013532
10.49503 12.77470 8.31195 1.797142 1.779262 0.144609
12.87849 12.38194 12.84125 0.013488 -0.011659 -0.006480
10.09517 10.56515 12.83837 0.023562 0.001563 -0.001085
12.50484 10.17274 8.31195 -1.822540 -1.831806 0.173288
10.49503 12.77470 5.36996 -0.350351 -0.359768 -0.234346
12.80459 12.46853 15.92500 -0.004805 -0.006660 -0.027950
10.17026 10.53473 15.82561 0.064419 -0.008695 -0.031267
12.50484 10.17274 5.36996 0.354511 0.349596 -0.231434
7.06708 9.34765 17.59150 -0.519207 0.342656 2.310355
6.39922 9.68226 19.25612 0.171312 -0.221279 -2.950950
10.84334 9.01950 18.10242 0.447442 -0.553132 -2.561721
4.93911 8.55398 19.43909 0.287182 -0.272487 -0.111318
7.54399 9.36262 20.66486 0.728827 -0.269040 -0.596794
5.89426 11.47726 19.21721 0.524762 -0.646269 -0.224953
11.70707 10.03508 18.63441 -1.567959 0.188236 -1.082664
10.98509 7.71116 18.69416 -0.841139 0.842527 -0.997557
4.30863 8.61687 18.56167 -0.366503 -0.024577 -0.475557
5.23778 7.50537 19.55797 0.085205 -0.105460 -0.038065
4.34753 8.81989 20.30287 -0.392872 0.202481 0.595434
7.88744 8.32600 20.66826 0.202179 -0.236634 -0.027175
8.40229 10.02858 20.61625 0.451047 0.167128 0.078253
7.05188 9.52856 21.60616 -0.528912 0.225547 0.682343
5.38968 11.73654 20.11838 -0.607200 0.346976 1.103536
6.74299 12.13319 19.11079 0.694069 0.395954 -0.020516
5.24074 11.68094 18.39325 -0.662590 0.062161 -0.781268
11.59058 10.14177 19.65591 -0.249876 0.255931 2.773797
12.67404 9.73776 18.43421 2.644777 -0.533007 -0.351404
11.54451 11.00221 18.19613 -0.257270 0.588286 -0.589356
10.29932 7.00007 18.29029 -0.868821 -0.456529 -0.511197
11.93545 7.33971 18.49714 2.186481 -0.748928 -0.347611
10.85197 7.79440 19.71859 -0.337315 -0.096742 2.627926
9.89647 9.26762 17.87885 -0.792784 0.469296 0.253114
-----------------------------------------------------------------------------------
total drift: -0.072046 0.095381 -0.071792
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2010.5726389423 eV
energy without entropy= -2010.6154379600 energy(sigma->0) = -2010.58690528
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 6.495 2.138 10.890
2 2.266 6.574 2.112 10.953
3 2.260 6.513 2.090 10.862
4 2.272 6.606 2.163 11.040
5 2.268 6.585 2.123 10.977
6 2.276 6.570 2.174 11.019
7 2.207 6.434 2.141 10.781
8 2.307 6.530 2.398 11.235
9 2.259 6.507 2.143 10.910
10 2.266 6.574 2.112 10.953
11 2.261 6.516 2.096 10.874
12 2.273 6.609 2.168 11.050
13 2.268 6.585 2.123 10.977
14 2.277 6.577 2.174 11.027
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 10.867
18 2.266 6.574 2.112 10.953
19 2.261 6.514 2.097 10.872
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 11.025
23 2.207 6.434 2.141 10.782
24 2.307 6.537 2.397 11.241
25 2.257 6.497 2.137 10.891
26 2.266 6.574 2.112 10.953
27 2.261 6.515 2.094 10.870
28 2.273 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 10.781
32 2.305 6.527 2.389 11.221
33 2.255 6.491 2.122 10.868
34 2.266 6.574 2.113 10.953
35 2.260 6.510 2.093 10.863
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 2.277 6.557 2.215 11.049
41 2.262 6.516 2.185 10.963
42 2.266 6.574 2.112 10.953
43 2.260 6.517 2.092 10.870
44 2.273 6.608 2.167 11.048
45 2.268 6.586 2.124 10.978
46 2.276 6.574 2.174 11.024
47 2.207 6.434 2.141 10.782
48 2.305 6.533 2.391 11.230
49 2.256 6.498 2.129 10.882
50 2.266 6.574 2.112 10.953
51 2.261 6.516 2.098 10.876
52 2.273 6.609 2.168 11.050
53 2.268 6.585 2.123 10.977
54 2.278 6.576 2.180 11.034
55 2.207 6.434 2.141 10.782
56 2.308 6.540 2.401 11.249
57 2.262 6.516 2.176 10.954
58 2.266 6.574 2.112 10.953
59 2.259 6.513 2.090 10.862
60 2.270 6.602 2.157 11.029
61 2.268 6.586 2.124 10.977
62 2.270 6.557 2.144 10.971
63 2.207 6.434 2.141 10.782
64 2.284 6.505 2.274 11.063
65 2.261 6.507 2.149 10.916
66 2.266 6.574 2.112 10.953
67 2.259 6.509 2.086 10.854
68 2.272 6.606 2.164 11.042
69 2.268 6.585 2.123 10.976
70 2.276 6.571 2.177 11.024
71 2.207 6.434 2.141 10.782
72 2.307 6.527 2.399 11.232
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 2.847 0.003 4.115
79 1.266 2.843 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 2.842 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 2.793 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 2.793 0.003 4.070
89 1.267 2.866 0.004 4.138
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 2.846 0.003 4.114
95 1.266 2.843 0.003 4.112
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 2.847 0.003 4.114
100 1.266 2.860 0.003 4.129
101 1.274 2.793 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 2.793 0.003 4.070
105 1.267 2.861 0.004 4.132
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 4.116
111 1.266 2.842 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 2.793 0.003 4.070
118 1.270 2.822 0.004 4.095
119 1.270 2.819 0.003 4.093
120 1.274 2.793 0.003 4.070
121 1.267 2.863 0.004 4.134
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 2.869 0.004 4.138
126 1.265 2.847 0.003 4.115
127 1.266 2.843 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 2.841 0.003 4.111
131 1.265 2.844 0.003 4.112
132 1.266 2.860 0.003 4.129
133 1.274 2.793 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 2.793 0.003 4.070
137 1.263 2.861 0.003 4.127
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 4.116
143 1.266 2.842 0.003 4.110
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 2.827 0.004 4.107
151 1.271 2.820 0.003 4.094
152 1.274 2.793 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 2.846 0.003 4.114
159 1.266 2.844 0.003 4.112
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 2.843 0.003 4.111
164 1.266 2.860 0.003 4.129
165 1.274 2.794 0.003 4.070
166 1.271 2.822 0.004 4.096
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 2.847 0.003 4.115
175 1.266 2.843 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 2.842 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 2.793 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 2.793 0.003 4.070
185 1.267 2.865 0.004 4.136
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 2.847 0.003 4.115
191 1.266 2.843 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 1.272 2.825 0.004 4.101
199 1.270 2.821 0.003 4.095
200 1.274 2.794 0.003 4.070
201 1.268 2.862 0.005 4.135
202 1.267 2.850 0.003 4.120
203 1.267 2.850 0.003 4.120
204 1.265 2.861 0.004 4.130
205 1.266 2.866 0.004 4.135
206 1.265 2.846 0.003 4.115
207 1.266 2.843 0.003 4.111
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 2.793 0.003 4.070
214 1.270 2.820 0.003 4.094
215 1.272 2.828 0.004 4.103
216 1.274 2.794 0.003 4.070
217 1.255 2.845 0.003 4.103
218 0.686 0.941 0.212 1.839
219 0.952 2.235 0.028 3.215
220 0.676 1.527 0.018 2.220
221 0.676 1.531 0.018 2.226
222 0.678 1.543 0.019 2.240
223 0.684 1.573 0.039 2.297
224 0.683 1.569 0.038 2.290
225 0.165 0.002 0.000 0.167
226 0.162 0.002 0.000 0.165
227 0.166 0.002 0.000 0.169
228 0.163 0.002 0.000 0.166
229 0.165 0.002 0.000 0.167
230 0.166 0.002 0.000 0.169
231 0.170 0.002 0.000 0.172
232 0.166 0.002 0.000 0.169
233 0.167 0.002 0.000 0.169
234 0.182 0.003 0.000 0.185
235 0.182 0.003 0.000 0.185
236 0.169 0.002 0.000 0.172
237 0.171 0.002 0.000 0.173
238 0.179 0.003 0.000 0.182
239 0.182 0.003 0.000 0.184
240 0.165 0.004 0.000 0.170
--------------------------------------------------
tot 354.48 894.06 156.57 1405.11
total amount of memory used by VASP MPI-rank0 809779. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 40170. 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): 2829.178
User time (sec): 2425.750
System time (sec): 403.428
Elapsed time (sec): 2831.846
Maximum memory used (kb): 1416028.
Average memory used (kb): N/A
Minor page faults: 696664
Major page faults: 0
Voluntary context switches: 34496