vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.06.26 23:52:06
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 0.001 0.164 0.591- 182 1.84 87 1.84 73 1.99 172 1.99 178 2.27 83 2.28 3 3.23 24 3.35
56 3.35 8 3.37 72 3.37
2 0.168 0.331 0.274- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.002 0.164 0.461- 83 1.86 178 1.87 176 1.98 77 1.98 79 2.20 174 2.22 5 3.16 1 3.23
22 3.45 54 3.45
4 0.168 0.331 0.392- 78 1.84 95 1.84 77 2.02 96 2.02 100 2.05 81 2.05 6 2.87 2 2.94
5 0.001 0.164 0.333- 180 1.84 81 1.84 79 2.05 174 2.05 75 2.05 170 2.05 7 2.94 3 3.16
6 0.170 0.331 0.508- 96 1.84 77 1.85 82 1.97 99 1.99 92 2.11 73 2.13 4 2.87 8 2.87
27 3.46 35 3.47 11 3.47
7 0.001 0.164 0.214- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.169 0.331 0.624- 92 1.78 73 1.79 103 1.90 86 1.91 6 2.87 9 3.35 25 3.36 1 3.37
33 3.40
9 0.003 0.496 0.590- 198 1.83 103 1.85 89 1.99 188 1.99 99 2.24 194 2.26 11 3.20 8 3.35
16 3.37 56 3.37 64 3.39
10 0.168 0.664 0.274- 90 1.84 107 1.84 101 2.05 120 2.05 116 2.05 97 2.05 12 2.94
11 0.002 0.497 0.461- 99 1.86 194 1.87 93 1.97 192 1.98 95 2.20 190 2.22 13 3.16 9 3.20
14 3.46 54 3.47 6 3.47 62 3.48
12 0.168 0.664 0.392- 94 1.84 111 1.84 112 2.01 93 2.01 97 2.05 116 2.05 14 2.87 10 2.94
13 0.001 0.498 0.333- 97 1.84 196 1.84 190 2.05 95 2.05 186 2.05 91 2.05 15 2.94 11 3.16
14 0.169 0.664 0.508- 112 1.85 93 1.85 98 1.97 115 1.99 108 2.08 89 2.11 12 2.87 16 2.87
35 3.46 11 3.46 19 3.47 43 3.47
15 0.001 0.498 0.214- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.168 0.664 0.624- 108 1.79 89 1.79 102 1.89 119 1.90 14 2.87 17 3.36 33 3.36 9 3.37
41 3.38
17 0.000 0.830 0.591- 214 1.85 119 1.85 204 1.96 105 2.00 210 2.26 115 2.28 19 3.22 72 3.36
16 3.36 24 3.37 64 3.38
18 0.168 0.998 0.274- 75 1.84 106 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.001 0.830 0.461- 115 1.86 210 1.87 208 1.97 109 1.98 111 2.21 206 2.22 21 3.17 17 3.22
62 3.46 70 3.46 22 3.46 14 3.47
20 0.168 0.998 0.392- 79 1.84 110 1.84 80 2.01 109 2.01 84 2.05 113 2.05 22 2.86 18 2.94
21 0.001 0.831 0.333- 113 1.84 212 1.84 206 2.05 111 2.05 107 2.05 202 2.05 23 2.94 19 3.17
22 0.167 0.998 0.508- 109 1.85 80 1.85 83 1.97 114 1.98 76 2.11 105 2.12 20 2.86 24 2.88
3 3.45 19 3.46 27 3.47
23 0.001 0.831 0.214- 117 1.84 216 1.84 202 2.05 107 2.05 21 2.94
24 0.167 0.998 0.624- 105 1.79 76 1.79 118 1.87 87 1.91 22 2.88 41 3.32 1 3.35 25 3.36
17 3.37
25 0.334 0.164 0.591- 86 1.84 135 1.85 121 1.98 76 1.98 82 2.26 131 2.27 27 3.22 8 3.36
48 3.36 24 3.36 32 3.37
26 0.501 0.331 0.274- 122 1.84 139 1.84 133 2.05 152 2.05 148 2.05 129 2.05 28 2.94
27 0.335 0.164 0.461- 131 1.85 82 1.88 125 1.97 80 1.98 127 2.20 78 2.22 29 3.16 25 3.22
6 3.46 30 3.46 46 3.47 22 3.47
28 0.501 0.331 0.392- 126 1.84 143 1.84 144 2.01 125 2.01 129 2.05 148 2.05 30 2.87 26 2.94
29 0.335 0.164 0.333- 84 1.84 129 1.84 127 2.05 78 2.05 74 2.05 123 2.05 31 2.94 27 3.16
30 0.502 0.331 0.508- 144 1.85 125 1.85 130 1.98 147 1.99 140 2.08 121 2.12 28 2.87 32 2.87
35 3.46 27 3.46 51 3.47 59 3.48
31 0.335 0.164 0.214- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.501 0.330 0.624- 140 1.78 121 1.79 151 1.89 134 1.91 30 2.87 33 3.36 49 3.36 25 3.37
57 3.39
33 0.338 0.500 0.592- 151 1.86 102 1.86 137 1.91 92 2.04 98 2.28 147 2.28 35 3.23 32 3.36
16 3.36 40 3.37 8 3.40
34 0.501 0.664 0.274- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.337 0.498 0.461- 147 1.86 98 1.87 141 1.96 96 2.00 143 2.22 94 2.23 37 3.18 33 3.23
30 3.46 14 3.46 38 3.47 6 3.47
36 0.501 0.664 0.392- 142 1.84 159 1.84 160 2.04 141 2.04 145 2.05 164 2.05 34 2.94 38 2.96
37 0.335 0.498 0.333- 100 1.84 145 1.84 94 2.05 143 2.05 90 2.05 139 2.05 39 2.94 35 3.18
38 0.502 0.664 0.512- 141 1.88 160 1.88 146 1.98 163 1.99 156 2.12 137 2.12 36 2.96 40 3.01
35 3.47 67 3.47
39 0.335 0.498 0.214- 104 1.84 149 1.84 90 2.05 139 2.05 37 2.94
40 0.500 0.666 0.633- 217 1.84 156 1.88 137 1.89 167 1.93 150 1.99 38 3.01 65 3.37 33 3.37
41 0.331 0.835 0.588- 167 1.78 118 1.88 108 2.00 153 2.00 114 2.19 163 2.25 43 3.16 24 3.32
16 3.38 48 3.38
42 0.501 0.998 0.274- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.336 0.830 0.460- 163 1.86 114 1.88 112 1.97 157 1.98 159 2.19 110 2.21 45 3.15 41 3.16
46 3.47 14 3.47
44 0.501 0.998 0.392- 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 0.335 0.831 0.333- 116 1.84 161 1.84 110 2.05 159 2.05 106 2.05 155 2.05 47 2.94 43 3.15
46 0.502 0.997 0.508- 157 1.85 128 1.85 162 1.97 131 1.99 153 2.09 124 2.12 44 2.87 48 2.87
51 3.46 67 3.47 27 3.47 43 3.47
47 0.335 0.831 0.214- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.501 0.998 0.624- 153 1.79 124 1.79 166 1.88 135 1.90 46 2.87 65 3.35 25 3.36 49 3.37
41 3.38
49 0.668 0.164 0.591- 183 1.85 134 1.85 124 1.98 169 1.98 179 2.26 130 2.27 51 3.21 72 3.36
32 3.36 56 3.36 48 3.37
50 0.835 0.331 0.274- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.669 0.163 0.461- 179 1.86 130 1.87 128 1.97 173 1.98 175 2.20 126 2.22 53 3.17 49 3.21
70 3.46 46 3.46 54 3.46 30 3.47
52 0.835 0.331 0.392- 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 0.668 0.164 0.333- 132 1.84 177 1.84 175 2.05 126 2.05 171 2.05 122 2.05 55 2.94 51 3.17
54 0.836 0.330 0.508- 192 1.85 173 1.85 178 1.97 195 1.98 188 2.11 169 2.12 52 2.86 56 2.87
3 3.45 51 3.46 11 3.47
55 0.668 0.164 0.214- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94
56 0.835 0.330 0.624- 169 1.79 188 1.79 199 1.86 182 1.91 54 2.87 57 3.33 1 3.35 49 3.36
9 3.37
57 0.671 0.495 0.588- 150 1.76 199 1.91 185 1.99 140 2.01 195 2.22 146 2.23 59 3.17 56 3.33
64 3.37 32 3.39
58 0.835 0.664 0.274- 186 1.84 203 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.669 0.498 0.460- 195 1.86 146 1.88 189 1.97 144 1.98 191 2.20 142 2.20 61 3.15 57 3.17
30 3.48 62 3.48
60 0.835 0.664 0.392- 190 1.84 207 1.84 208 2.02 189 2.02 193 2.05 212 2.05 62 2.89 58 2.94
61 0.668 0.498 0.333- 193 1.84 148 1.84 191 2.05 142 2.05 138 2.05 187 2.05 63 2.94 59 3.15
62 0.836 0.664 0.509- 208 1.85 189 1.86 194 1.98 211 1.99 185 2.09 204 2.12 60 2.89 64 2.90
19 3.46 67 3.46 11 3.48 59 3.48
63 0.668 0.498 0.214- 197 1.84 152 1.84 187 2.05 138 2.05 61 2.94
64 0.834 0.662 0.626- 185 1.79 204 1.81 215 1.91 198 1.91 62 2.90 57 3.37 17 3.38 9 3.39
65 3.41
65 0.664 0.829 0.591- 215 1.83 166 1.87 156 1.92 201 2.04 162 2.25 211 2.28 67 3.21 48 3.35
40 3.37 72 3.40 64 3.41
66 0.835 0.998 0.274- 171 1.84 202 1.84 184 2.05 213 2.05 209 2.05 180 2.05 68 2.94
67 0.668 0.829 0.461- 211 1.86 162 1.88 160 1.96 205 2.00 207 2.21 158 2.23 69 3.18 65 3.21
62 3.46 46 3.47 70 3.47 38 3.47
68 0.835 0.998 0.392- 175 1.84 206 1.84 176 2.02 205 2.02 180 2.05 209 2.05 70 2.87 66 2.94
69 0.668 0.831 0.333- 209 1.84 164 1.84 207 2.05 158 2.05 203 2.05 154 2.05 71 2.94 67 3.18
70 0.834 0.996 0.508- 205 1.84 176 1.85 210 1.97 179 1.99 201 2.10 172 2.13 72 2.87 68 2.87
19 3.46 51 3.46 67 3.47
71 0.668 0.831 0.214- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.834 0.997 0.624- 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 0.101 0.264 0.575- 8 1.79 1 1.99 6 2.13
74 0.262 0.237 0.274- 2 1.84 31 2.05 29 2.05
75 0.074 0.092 0.274- 18 1.84 7 2.05 5 2.05
76 0.235 0.065 0.575- 24 1.79 25 1.98 22 2.11
77 0.102 0.265 0.455- 6 1.85 3 1.98 4 2.02
78 0.262 0.237 0.392- 4 1.84 29 2.05 27 2.22
79 0.074 0.092 0.392- 20 1.84 5 2.05 3 2.20
80 0.234 0.064 0.455- 22 1.85 27 1.98 20 2.01
81 0.095 0.258 0.333- 5 1.84 4 2.05 2 2.05
82 0.269 0.230 0.516- 27 1.88 6 1.97 25 2.26
83 0.067 0.098 0.515- 3 1.86 22 1.97 1 2.28
84 0.241 0.070 0.333- 29 1.84 20 2.05 18 2.05
85 0.095 0.258 0.214- 7 1.84 2 2.05
86 0.263 0.235 0.640- 25 1.84 8 1.91
87 0.072 0.093 0.640- 1 1.84 24 1.91
88 0.241 0.070 0.214- 31 1.84 18 2.05
89 0.101 0.597 0.575- 16 1.79 9 1.99 14 2.11
90 0.262 0.570 0.274- 10 1.84 39 2.05 37 2.05
91 0.074 0.425 0.274- 2 1.84 15 2.05 13 2.05
92 0.236 0.398 0.575- 8 1.78 33 2.04 6 2.11
93 0.102 0.598 0.455- 14 1.85 11 1.97 12 2.01
94 0.262 0.570 0.392- 12 1.84 37 2.05 35 2.23
95 0.074 0.425 0.392- 4 1.84 13 2.05 11 2.20
96 0.235 0.397 0.455- 6 1.84 35 2.00 4 2.02
97 0.095 0.592 0.333- 13 1.84 12 2.05 10 2.05
98 0.269 0.564 0.516- 35 1.87 14 1.97 33 2.28
99 0.068 0.432 0.515- 11 1.86 6 1.99 9 2.24
100 0.241 0.404 0.333- 37 1.84 4 2.05 2 2.05
101 0.095 0.592 0.214- 15 1.84 10 2.05
102 0.262 0.569 0.640- 33 1.86 16 1.89
103 0.073 0.425 0.640- 9 1.85 8 1.90
104 0.241 0.404 0.214- 39 1.84 2 2.05
105 0.100 0.930 0.575- 24 1.79 17 2.00 22 2.12
106 0.262 0.904 0.274- 18 1.84 47 2.05 45 2.05
107 0.074 0.758 0.274- 10 1.84 23 2.05 21 2.05
108 0.232 0.732 0.574- 16 1.79 41 2.00 14 2.08
109 0.102 0.932 0.455- 22 1.85 19 1.98 20 2.01
110 0.262 0.904 0.392- 20 1.84 45 2.05 43 2.21
111 0.074 0.758 0.392- 12 1.84 21 2.05 19 2.21
112 0.234 0.730 0.455- 14 1.85 43 1.97 12 2.01
113 0.095 0.925 0.333- 21 1.84 20 2.05 18 2.05
114 0.268 0.897 0.514- 43 1.88 22 1.98 41 2.19
115 0.067 0.765 0.515- 19 1.86 14 1.99 17 2.28
116 0.241 0.737 0.333- 45 1.84 12 2.05 10 2.05
117 0.095 0.925 0.214- 23 1.84 18 2.05
118 0.261 0.905 0.640- 24 1.87 41 1.88
119 0.072 0.759 0.640- 17 1.85 16 1.90
120 0.241 0.737 0.214- 47 1.84 10 2.05
121 0.434 0.263 0.575- 32 1.79 25 1.98 30 2.12
122 0.595 0.237 0.274- 26 1.84 55 2.05 53 2.05
123 0.407 0.092 0.274- 42 1.84 31 2.05 29 2.05
124 0.568 0.065 0.575- 48 1.79 49 1.98 46 2.12
125 0.435 0.265 0.455- 30 1.85 27 1.97 28 2.01
126 0.595 0.237 0.392- 28 1.84 53 2.05 51 2.22
127 0.407 0.092 0.392- 44 1.84 29 2.05 27 2.20
128 0.568 0.063 0.455- 46 1.85 51 1.97 44 2.01
129 0.429 0.258 0.333- 29 1.84 28 2.05 26 2.05
130 0.602 0.229 0.515- 51 1.87 30 1.98 49 2.27
131 0.401 0.099 0.515- 27 1.85 46 1.99 25 2.27
132 0.574 0.070 0.333- 53 1.84 44 2.05 42 2.05
133 0.429 0.258 0.214- 31 1.84 26 2.05
134 0.596 0.235 0.640- 49 1.85 32 1.91
135 0.406 0.093 0.640- 25 1.85 48 1.90
136 0.574 0.070 0.214- 55 1.84 42 2.05
137 0.434 0.597 0.579- 40 1.89 33 1.91 38 2.12
138 0.595 0.570 0.274- 34 1.84 63 2.05 61 2.05
139 0.407 0.425 0.274- 26 1.84 39 2.05 37 2.05
140 0.569 0.395 0.574- 32 1.78 57 2.01 30 2.08
141 0.436 0.599 0.456- 38 1.88 35 1.96 36 2.04
142 0.595 0.570 0.392- 36 1.84 61 2.05 59 2.20
143 0.407 0.425 0.392- 28 1.84 37 2.05 35 2.22
144 0.567 0.397 0.455- 30 1.85 59 1.98 28 2.01
145 0.429 0.592 0.333- 37 1.84 36 2.05 34 2.05
146 0.603 0.563 0.516- 59 1.88 38 1.98 57 2.23
147 0.401 0.432 0.516- 35 1.86 30 1.99 33 2.28
148 0.574 0.404 0.333- 61 1.84 28 2.05 26 2.05
149 0.429 0.592 0.214- 39 1.84 34 2.05
150 0.601 0.564 0.633- 57 1.76 40 1.99
151 0.406 0.424 0.640- 33 1.86 32 1.89
152 0.574 0.404 0.214- 63 1.84 26 2.05
153 0.433 0.933 0.574- 48 1.79 41 2.00 46 2.09
154 0.595 0.904 0.274- 42 1.84 71 2.05 69 2.05
155 0.407 0.758 0.274- 34 1.84 47 2.05 45 2.05
156 0.568 0.732 0.579- 40 1.88 65 1.92 38 2.12
157 0.435 0.932 0.455- 46 1.85 43 1.98 44 2.01
158 0.595 0.904 0.392- 44 1.84 69 2.05 67 2.23
159 0.407 0.758 0.392- 36 1.84 45 2.05 43 2.19
160 0.567 0.729 0.456- 38 1.88 67 1.96 36 2.04
161 0.429 0.925 0.333- 45 1.84 44 2.05 42 2.05
162 0.602 0.896 0.516- 67 1.88 46 1.97 65 2.25
163 0.400 0.765 0.515- 43 1.86 38 1.99 41 2.25
164 0.574 0.737 0.333- 69 1.84 36 2.05 34 2.05
165 0.429 0.925 0.214- 47 1.84 42 2.05
166 0.596 0.905 0.640- 65 1.87 48 1.88
167 0.400 0.764 0.633- 41 1.78 40 1.93
168 0.574 0.737 0.214- 71 1.84 34 2.05
169 0.768 0.263 0.575- 56 1.79 49 1.98 54 2.12
170 0.929 0.237 0.274- 50 1.84 7 2.05 5 2.05
171 0.741 0.092 0.274- 66 1.84 55 2.05 53 2.05
172 0.902 0.065 0.575- 72 1.79 1 1.99 70 2.13
173 0.769 0.264 0.455- 54 1.85 51 1.98 52 2.01
174 0.929 0.237 0.392- 52 1.84 5 2.05 3 2.22
175 0.741 0.092 0.392- 68 1.84 53 2.05 51 2.20
176 0.901 0.063 0.455- 70 1.85 3 1.98 68 2.02
177 0.762 0.258 0.333- 53 1.84 52 2.05 50 2.05
178 0.936 0.230 0.516- 3 1.87 54 1.97 1 2.27
179 0.734 0.098 0.516- 51 1.86 70 1.99 49 2.26
180 0.907 0.070 0.333- 5 1.84 68 2.05 66 2.05
181 0.762 0.258 0.214- 55 1.84 50 2.05
182 0.930 0.235 0.640- 1 1.84 56 1.91
183 0.739 0.093 0.640- 49 1.85 72 1.90
184 0.907 0.070 0.214- 7 1.84 66 2.05
185 0.771 0.596 0.575- 64 1.79 57 1.99 62 2.09
186 0.929 0.570 0.274- 58 1.84 15 2.05 13 2.05
187 0.741 0.425 0.274- 50 1.84 63 2.05 61 2.05
188 0.902 0.397 0.575- 56 1.79 9 1.99 54 2.11
189 0.769 0.599 0.455- 62 1.86 59 1.97 60 2.02
190 0.929 0.570 0.392- 60 1.84 13 2.05 11 2.22
191 0.741 0.425 0.392- 52 1.84 61 2.05 59 2.20
192 0.901 0.396 0.455- 54 1.85 11 1.98 52 2.01
193 0.762 0.592 0.333- 61 1.84 60 2.05 58 2.05
194 0.936 0.563 0.515- 11 1.87 62 1.98 9 2.26
195 0.735 0.431 0.514- 59 1.86 54 1.98 57 2.22
196 0.907 0.404 0.333- 13 1.84 52 2.05 50 2.05
197 0.762 0.592 0.214- 63 1.84 58 2.05
198 0.932 0.568 0.638- 9 1.83 64 1.91
199 0.742 0.423 0.640- 56 1.86 57 1.91
200 0.907 0.404 0.214- 15 1.84 50 2.05
201 0.767 0.931 0.575- 72 1.78 65 2.04 70 2.10
202 0.929 0.904 0.274- 66 1.84 23 2.05 21 2.05
203 0.741 0.758 0.274- 58 1.84 71 2.05 69 2.05
204 0.902 0.731 0.577- 64 1.81 17 1.96 62 2.12
205 0.769 0.931 0.455- 70 1.84 67 2.00 68 2.02
206 0.929 0.904 0.392- 68 1.84 21 2.05 19 2.22
207 0.741 0.758 0.392- 60 1.84 69 2.05 67 2.21
208 0.901 0.730 0.455- 62 1.85 19 1.97 60 2.02
209 0.762 0.925 0.333- 69 1.84 68 2.05 66 2.05
210 0.935 0.896 0.516- 19 1.87 70 1.97 17 2.26
211 0.734 0.765 0.516- 67 1.86 62 1.99 65 2.28
212 0.907 0.737 0.333- 21 1.84 60 2.05 58 2.05
213 0.762 0.925 0.214- 71 1.84 66 2.05
214 0.930 0.903 0.640- 17 1.85 72 1.91
215 0.740 0.761 0.638- 65 1.83 64 1.91
216 0.907 0.737 0.214- 23 1.84 58 2.05
217 0.504 0.666 0.708- 40 1.84
218 0.468 0.680 0.809- 221 1.77 220 1.81 222 1.84
219 0.699 0.650 0.771- 223 1.35 224 1.38
220 0.378 0.587 0.803- 227 1.04 225 1.05 226 1.09 218 1.81
221 0.517 0.668 0.874- 230 1.03 229 1.06 228 1.08 218 1.77
222 0.423 0.803 0.797- 231 1.00 233 1.02 232 1.03 218 1.84
223 0.759 0.727 0.775- 234 0.90 235 0.90 236 1.03 219 1.35
224 0.728 0.557 0.783- 239 0.91 238 0.93 237 1.01 219 1.38
225 0.350 0.588 0.764- 220 1.05
226 0.403 0.514 0.812- 220 1.09
227 0.321 0.600 0.830- 220 1.04
228 0.546 0.597 0.881- 221 1.08
229 0.571 0.722 0.880- 221 1.06
230 0.465 0.677 0.903- 221 1.03
231 0.368 0.814 0.822- 222 1.00
232 0.472 0.858 0.801- 222 1.03
233 0.397 0.812 0.758- 222 1.02
234 0.784 0.734 0.808- 223 0.90
235 0.806 0.712 0.751- 223 0.90
236 0.734 0.796 0.767- 223 1.03
237 0.681 0.501 0.780- 224 1.01
238 0.776 0.535 0.760- 224 0.93
239 0.753 0.561 0.817- 224 0.91
240 0.638 0.641 0.720-
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)
0.001344930 0.164377890 0.591262340
0.168062500 0.331095450 0.273634250
0.001867420 0.163906350 0.460800680
0.168062500 0.331095450 0.392416340
0.001395830 0.164428780 0.333025300
0.169856640 0.330912480 0.508153120
0.001395830 0.164428780 0.214243210
0.168893010 0.331396940 0.623959980
0.002517590 0.496155500 0.589857150
0.168062500 0.664428780 0.273634250
0.002276400 0.497115430 0.460723800
0.168062500 0.664428780 0.392416340
0.001395830 0.497762120 0.333025300
0.168566580 0.663600310 0.508179590
0.001395830 0.497762120 0.214243210
0.167771920 0.664428380 0.623983420
0.000323860 0.830375740 0.591104070
0.168062500 0.997762120 0.273634250
0.001496570 0.830296240 0.461089630
0.168062500 0.997762120 0.392416340
0.001395830 0.831095450 0.333025300
0.167424690 0.997870130 0.507983870
0.001395830 0.831095450 0.214243210
0.167177690 0.997794010 0.624097970
0.334190150 0.164106960 0.590723010
0.501395830 0.331095450 0.273634250
0.335476820 0.163860590 0.460806980
0.501395830 0.331095450 0.392416340
0.334729160 0.164428780 0.333025300
0.501985690 0.330540070 0.508134850
0.334729160 0.164428780 0.214243210
0.501408260 0.330379960 0.624001120
0.337652150 0.500375650 0.591841430
0.501395830 0.664428780 0.273634250
0.336641830 0.498375930 0.461453290
0.501395830 0.664428780 0.392416340
0.334729160 0.497762120 0.333025300
0.501865240 0.663621800 0.511921670
0.334729160 0.497762120 0.214243210
0.500137160 0.666073400 0.633366810
0.330555150 0.834762530 0.587735430
0.501395830 0.997762120 0.273634250
0.335677610 0.829955560 0.460199620
0.501395830 0.997762120 0.392416340
0.334729160 0.831095450 0.333025300
0.502044190 0.996964500 0.508156870
0.334729160 0.831095450 0.214243210
0.500659730 0.997734500 0.624125330
0.667957210 0.163906440 0.590571390
0.834729160 0.331095450 0.273634250
0.668592730 0.163483590 0.460844480
0.834729160 0.331095450 0.392416340
0.668062500 0.164428780 0.333025300
0.835847440 0.329749620 0.507888010
0.668062500 0.164428780 0.214243210
0.834715260 0.330341790 0.623892450
0.670881170 0.494785830 0.588128110
0.834729160 0.664428780 0.273634250
0.668634090 0.497872620 0.460278170
0.834729160 0.664428780 0.392416340
0.668062500 0.497762120 0.333025300
0.835753160 0.664133480 0.508986190
0.668062500 0.497762120 0.214243210
0.834087730 0.662412080 0.625983430
0.664205340 0.829348540 0.590953910
0.834729160 0.997762120 0.273634250
0.667642400 0.828823250 0.461213960
0.834729160 0.997762120 0.392416340
0.668062500 0.831095450 0.333025300
0.834479220 0.996317300 0.508160830
0.668062500 0.831095450 0.214243210
0.833837300 0.997221280 0.623876240
0.101277510 0.263541230 0.575325900
0.262095830 0.237062120 0.273634250
0.074029160 0.091795450 0.273634250
0.234662490 0.064853360 0.574843230
0.102399280 0.264930570 0.455014570
0.262095830 0.237062120 0.392416340
0.074029160 0.091795450 0.392416340
0.233707480 0.063866890 0.454779370
0.095429160 0.258462120 0.333025300
0.269283310 0.230010360 0.515620540
0.067177450 0.098400830 0.515496910
0.240695830 0.070395450 0.333025300
0.095429160 0.258462120 0.214243210
0.263197170 0.234937010 0.639623100
0.072131800 0.093343490 0.640156190
0.240695830 0.070395450 0.214243210
0.101435000 0.596664080 0.574881840
0.262095830 0.570395450 0.273634250
0.074029160 0.425128780 0.273634250
0.235560980 0.398101640 0.575097520
0.102232020 0.597969530 0.454620590
0.262095830 0.570395450 0.392416340
0.074029160 0.425128780 0.392416340
0.234514400 0.397218130 0.454845480
0.095429160 0.591795450 0.333025300
0.269370400 0.563732280 0.515841180
0.067612400 0.431719930 0.515448900
0.240695830 0.403728780 0.333025300
0.095429160 0.591795450 0.214243210
0.261717240 0.569402930 0.640229080
0.073099150 0.425298010 0.639589220
0.240695830 0.403728780 0.214243210
0.100218570 0.930465230 0.574937000
0.262095830 0.903728780 0.273634250
0.074029160 0.758462120 0.273634250
0.231939960 0.732203330 0.574155530
0.101583760 0.931828990 0.454720510
0.262095830 0.903728780 0.392416340
0.074029160 0.758462120 0.392416340
0.233975460 0.730316700 0.454777180
0.095429160 0.925128780 0.333025300
0.268387390 0.897076520 0.514478300
0.066502600 0.764564130 0.515350740
0.240695830 0.737062120 0.333025300
0.095429160 0.925128780 0.214243210
0.260706640 0.904697050 0.640054710
0.072359210 0.759357220 0.640043730
0.240695830 0.737062120 0.214243210
0.433851960 0.263168060 0.575125970
0.595429160 0.237062120 0.273634250
0.407362500 0.091795450 0.273634250
0.568459600 0.064796560 0.575094140
0.435207860 0.264910510 0.454676440
0.595429160 0.237062120 0.392416340
0.407362500 0.091795450 0.392416340
0.567655830 0.063408680 0.454666190
0.428762500 0.258462120 0.333025300
0.602171570 0.229366990 0.515219100
0.400760640 0.098711310 0.515164750
0.574029160 0.070395450 0.333025300
0.428762500 0.258462120 0.214243210
0.596386110 0.234527050 0.639596590
0.405522330 0.093269770 0.639704660
0.574029160 0.070395450 0.214243210
0.433691000 0.596506390 0.579033490
0.595429160 0.570395450 0.273634250
0.407362500 0.425128780 0.273634250
0.569181000 0.394553480 0.574266210
0.436213220 0.598847100 0.456368540
0.595429160 0.570395450 0.392416340
0.407362500 0.425128780 0.392416340
0.567388600 0.397000520 0.454801820
0.428762500 0.591795450 0.333025300
0.602965800 0.562680710 0.515752280
0.401210540 0.431939830 0.515919340
0.574029160 0.403728780 0.333025300
0.428762500 0.591795450 0.214243210
0.601108620 0.563917670 0.633207700
0.406441030 0.424382390 0.640302580
0.574029160 0.403728780 0.214243210
0.433387310 0.933135350 0.574186690
0.595429160 0.903728780 0.273634250
0.407362500 0.758462120 0.273634250
0.568256340 0.731958510 0.578823610
0.435401480 0.931636590 0.454743800
0.595429160 0.903728780 0.392416340
0.407362500 0.758462120 0.392416340
0.566862850 0.729451020 0.456452250
0.428762500 0.925128780 0.333025300
0.601957360 0.896411540 0.515647200
0.400107120 0.765309000 0.515300980
0.574029160 0.737062120 0.333025300
0.428762500 0.925128780 0.214243210
0.595531370 0.904552210 0.640387460
0.400177730 0.763717840 0.633081280
0.574029160 0.737062120 0.214243210
0.767523310 0.263067580 0.574678800
0.928762500 0.237062120 0.273634250
0.740695830 0.091795450 0.273634250
0.901984150 0.064546270 0.575374870
0.769236530 0.264274900 0.454597090
0.928762500 0.237062120 0.392416340
0.740695830 0.091795450 0.392416340
0.900847300 0.063394930 0.454999990
0.762095830 0.258462120 0.333025300
0.935876110 0.229691590 0.515567610
0.733731610 0.098233610 0.515556820
0.907362500 0.070395450 0.333025300
0.762095830 0.258462120 0.214243210
0.930372950 0.234856710 0.640109570
0.739365390 0.093086400 0.639579640
0.907362500 0.070395450 0.214243210
0.770648350 0.595794170 0.575056100
0.928762500 0.570395450 0.273634250
0.740695830 0.425128780 0.273634250
0.902219540 0.397107070 0.574564280
0.769076320 0.598649060 0.455249630
0.928762500 0.570395450 0.392416340
0.740695830 0.425128780 0.392416340
0.901353760 0.396458050 0.454668690
0.762095830 0.591795450 0.333025300
0.936394790 0.563280970 0.515215690
0.734708330 0.430861500 0.514096390
0.907362500 0.403728780 0.333025300
0.762095830 0.591795450 0.214243210
0.932380830 0.567634310 0.638177010
0.742053950 0.423068220 0.640435660
0.907362500 0.403728780 0.214243210
0.767192940 0.931154620 0.574848720
0.928762500 0.903728780 0.273634250
0.740695830 0.758462120 0.273634250
0.902175690 0.731282200 0.576565660
0.768510810 0.931289790 0.454834390
0.928762500 0.903728780 0.392416340
0.740695830 0.758462120 0.392416340
0.900673300 0.730416030 0.454979980
0.762095830 0.925128780 0.333025300
0.935297970 0.896225470 0.515855240
0.733835290 0.764573430 0.515797570
0.907362500 0.737062120 0.333025300
0.762095830 0.925128780 0.214243210
0.929757860 0.902545010 0.639990740
0.739809600 0.760995790 0.638322610
0.907362500 0.737062120 0.214243210
0.504342650 0.666129170 0.707705360
0.468172240 0.679992210 0.808831250
0.699407660 0.649536100 0.771211910
0.377632480 0.586550840 0.803136740
0.517318390 0.667899100 0.874306980
0.422511960 0.802716690 0.796654680
0.758585280 0.726863170 0.774711860
0.728199000 0.556756690 0.783074300
0.349590870 0.588000290 0.763777790
0.403037190 0.513789450 0.812161600
0.321180430 0.599778830 0.829968490
0.546325580 0.596915580 0.881389570
0.570549580 0.722342550 0.879599960
0.465172300 0.676805930 0.903292060
0.368265630 0.813674580 0.822384660
0.471660500 0.858319210 0.801451570
0.397493050 0.811778350 0.758442120
0.784460130 0.734382020 0.807667610
0.805574620 0.711651180 0.750973710
0.733732110 0.795569440 0.766922940
0.680807750 0.501391570 0.780418970
0.776236660 0.534604470 0.759962980
0.752689180 0.560902360 0.816889220
0.637717920 0.640830950 0.719751810
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
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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)
0.00134493 0.16437789 0.59126234
0.16806250 0.33109545 0.27363425
0.00186742 0.16390635 0.46080068
0.16806250 0.33109545 0.39241634
0.00139583 0.16442878 0.33302530
0.16985664 0.33091248 0.50815312
0.00139583 0.16442878 0.21424321
0.16889301 0.33139694 0.62395998
0.00251759 0.49615550 0.58985715
0.16806250 0.66442878 0.27363425
0.00227640 0.49711543 0.46072380
0.16806250 0.66442878 0.39241634
0.00139583 0.49776212 0.33302530
0.16856658 0.66360031 0.50817959
0.00139583 0.49776212 0.21424321
0.16777192 0.66442838 0.62398342
0.00032386 0.83037574 0.59110407
0.16806250 0.99776212 0.27363425
0.00149657 0.83029624 0.46108963
0.16806250 0.99776212 0.39241634
0.00139583 0.83109545 0.33302530
0.16742469 0.99787013 0.50798387
0.00139583 0.83109545 0.21424321
0.16717769 0.99779401 0.62409797
0.33419015 0.16410696 0.59072301
0.50139583 0.33109545 0.27363425
0.33547682 0.16386059 0.46080698
0.50139583 0.33109545 0.39241634
0.33472916 0.16442878 0.33302530
0.50198569 0.33054007 0.50813485
0.33472916 0.16442878 0.21424321
0.50140826 0.33037996 0.62400112
0.33765215 0.50037565 0.59184143
0.50139583 0.66442878 0.27363425
0.33664183 0.49837593 0.46145329
0.50139583 0.66442878 0.39241634
0.33472916 0.49776212 0.33302530
0.50186524 0.66362180 0.51192167
0.33472916 0.49776212 0.21424321
0.50013716 0.66607340 0.63336681
0.33055515 0.83476253 0.58773543
0.50139583 0.99776212 0.27363425
0.33567761 0.82995556 0.46019962
0.50139583 0.99776212 0.39241634
0.33472916 0.83109545 0.33302530
0.50204419 0.99696450 0.50815687
0.33472916 0.83109545 0.21424321
0.50065973 0.99773450 0.62412533
0.66795721 0.16390644 0.59057139
0.83472916 0.33109545 0.27363425
0.66859273 0.16348359 0.46084448
0.83472916 0.33109545 0.39241634
0.66806250 0.16442878 0.33302530
0.83584744 0.32974962 0.50788801
0.66806250 0.16442878 0.21424321
0.83471526 0.33034179 0.62389245
0.67088117 0.49478583 0.58812811
0.83472916 0.66442878 0.27363425
0.66863409 0.49787262 0.46027817
0.83472916 0.66442878 0.39241634
0.66806250 0.49776212 0.33302530
0.83575316 0.66413348 0.50898619
0.66806250 0.49776212 0.21424321
0.83408773 0.66241208 0.62598343
0.66420534 0.82934854 0.59095391
0.83472916 0.99776212 0.27363425
0.66764240 0.82882325 0.46121396
0.83472916 0.99776212 0.39241634
0.66806250 0.83109545 0.33302530
0.83447922 0.99631730 0.50816083
0.66806250 0.83109545 0.21424321
0.83383730 0.99722128 0.62387624
0.10127751 0.26354123 0.57532590
0.26209583 0.23706212 0.27363425
0.07402916 0.09179545 0.27363425
0.23466249 0.06485336 0.57484323
0.10239928 0.26493057 0.45501457
0.26209583 0.23706212 0.39241634
0.07402916 0.09179545 0.39241634
0.23370748 0.06386689 0.45477937
0.09542916 0.25846212 0.33302530
0.26928331 0.23001036 0.51562054
0.06717745 0.09840083 0.51549691
0.24069583 0.07039545 0.33302530
0.09542916 0.25846212 0.21424321
0.26319717 0.23493701 0.63962310
0.07213180 0.09334349 0.64015619
0.24069583 0.07039545 0.21424321
0.10143500 0.59666408 0.57488184
0.26209583 0.57039545 0.27363425
0.07402916 0.42512878 0.27363425
0.23556098 0.39810164 0.57509752
0.10223202 0.59796953 0.45462059
0.26209583 0.57039545 0.39241634
0.07402916 0.42512878 0.39241634
0.23451440 0.39721813 0.45484548
0.09542916 0.59179545 0.33302530
0.26937040 0.56373228 0.51584118
0.06761240 0.43171993 0.51544890
0.24069583 0.40372878 0.33302530
0.09542916 0.59179545 0.21424321
0.26171724 0.56940293 0.64022908
0.07309915 0.42529801 0.63958922
0.24069583 0.40372878 0.21424321
0.10021857 0.93046523 0.57493700
0.26209583 0.90372878 0.27363425
0.07402916 0.75846212 0.27363425
0.23193996 0.73220333 0.57415553
0.10158376 0.93182899 0.45472051
0.26209583 0.90372878 0.39241634
0.07402916 0.75846212 0.39241634
0.23397546 0.73031670 0.45477718
0.09542916 0.92512878 0.33302530
0.26838739 0.89707652 0.51447830
0.06650260 0.76456413 0.51535074
0.24069583 0.73706212 0.33302530
0.09542916 0.92512878 0.21424321
0.26070664 0.90469705 0.64005471
0.07235921 0.75935722 0.64004373
0.24069583 0.73706212 0.21424321
0.43385196 0.26316806 0.57512597
0.59542916 0.23706212 0.27363425
0.40736250 0.09179545 0.27363425
0.56845960 0.06479656 0.57509414
0.43520786 0.26491051 0.45467644
0.59542916 0.23706212 0.39241634
0.40736250 0.09179545 0.39241634
0.56765583 0.06340868 0.45466619
0.42876250 0.25846212 0.33302530
0.60217157 0.22936699 0.51521910
0.40076064 0.09871131 0.51516475
0.57402916 0.07039545 0.33302530
0.42876250 0.25846212 0.21424321
0.59638611 0.23452705 0.63959659
0.40552233 0.09326977 0.63970466
0.57402916 0.07039545 0.21424321
0.43369100 0.59650639 0.57903349
0.59542916 0.57039545 0.27363425
0.40736250 0.42512878 0.27363425
0.56918100 0.39455348 0.57426621
0.43621322 0.59884710 0.45636854
0.59542916 0.57039545 0.39241634
0.40736250 0.42512878 0.39241634
0.56738860 0.39700052 0.45480182
0.42876250 0.59179545 0.33302530
0.60296580 0.56268071 0.51575228
0.40121054 0.43193983 0.51591934
0.57402916 0.40372878 0.33302530
0.42876250 0.59179545 0.21424321
0.60110862 0.56391767 0.63320770
0.40644103 0.42438239 0.64030258
0.57402916 0.40372878 0.21424321
0.43338731 0.93313535 0.57418669
0.59542916 0.90372878 0.27363425
0.40736250 0.75846212 0.27363425
0.56825634 0.73195851 0.57882361
0.43540148 0.93163659 0.45474380
0.59542916 0.90372878 0.39241634
0.40736250 0.75846212 0.39241634
0.56686285 0.72945102 0.45645225
0.42876250 0.92512878 0.33302530
0.60195736 0.89641154 0.51564720
0.40010712 0.76530900 0.51530098
0.57402916 0.73706212 0.33302530
0.42876250 0.92512878 0.21424321
0.59553137 0.90455221 0.64038746
0.40017773 0.76371784 0.63308128
0.57402916 0.73706212 0.21424321
0.76752331 0.26306758 0.57467880
0.92876250 0.23706212 0.27363425
0.74069583 0.09179545 0.27363425
0.90198415 0.06454627 0.57537487
0.76923653 0.26427490 0.45459709
0.92876250 0.23706212 0.39241634
0.74069583 0.09179545 0.39241634
0.90084730 0.06339493 0.45499999
0.76209583 0.25846212 0.33302530
0.93587611 0.22969159 0.51556761
0.73373161 0.09823361 0.51555682
0.90736250 0.07039545 0.33302530
0.76209583 0.25846212 0.21424321
0.93037295 0.23485671 0.64010957
0.73936539 0.09308640 0.63957964
0.90736250 0.07039545 0.21424321
0.77064835 0.59579417 0.57505610
0.92876250 0.57039545 0.27363425
0.74069583 0.42512878 0.27363425
0.90221954 0.39710707 0.57456428
0.76907632 0.59864906 0.45524963
0.92876250 0.57039545 0.39241634
0.74069583 0.42512878 0.39241634
0.90135376 0.39645805 0.45466869
0.76209583 0.59179545 0.33302530
0.93639479 0.56328097 0.51521569
0.73470833 0.43086150 0.51409639
0.90736250 0.40372878 0.33302530
0.76209583 0.59179545 0.21424321
0.93238083 0.56763431 0.63817701
0.74205395 0.42306822 0.64043566
0.90736250 0.40372878 0.21424321
0.76719294 0.93115462 0.57484872
0.92876250 0.90372878 0.27363425
0.74069583 0.75846212 0.27363425
0.90217569 0.73128220 0.57656566
0.76851081 0.93128979 0.45483439
0.92876250 0.90372878 0.39241634
0.74069583 0.75846212 0.39241634
0.90067330 0.73041603 0.45497998
0.76209583 0.92512878 0.33302530
0.93529797 0.89622547 0.51585524
0.73383529 0.76457343 0.51579757
0.90736250 0.73706212 0.33302530
0.76209583 0.92512878 0.21424321
0.92975786 0.90254501 0.63999074
0.73980960 0.76099579 0.63832261
0.90736250 0.73706212 0.21424321
0.50434265 0.66612917 0.70770536
0.46817224 0.67999221 0.80883125
0.69940766 0.64953610 0.77121191
0.37763248 0.58655084 0.80313674
0.51731839 0.66789910 0.87430698
0.42251196 0.80271669 0.79665468
0.75858528 0.72686317 0.77471186
0.72819900 0.55675669 0.78307430
0.34959087 0.58800029 0.76377779
0.40303719 0.51378945 0.81216160
0.32118043 0.59977883 0.82996849
0.54632558 0.59691558 0.88138957
0.57054958 0.72234255 0.87959996
0.46517230 0.67680593 0.90329206
0.36826563 0.81367458 0.82238466
0.47166050 0.85831921 0.80145157
0.39749305 0.81177835 0.75844212
0.78446013 0.73438202 0.80766761
0.80557462 0.71165118 0.75097371
0.73373211 0.79556944 0.76692294
0.68080775 0.50139157 0.78041897
0.77623666 0.53460447 0.75996298
0.75268918 0.56090236 0.81688922
0.63771792 0.64083095 0.71975181
position of ions in cartesian coordinates (Angst):
0.01860756 2.27422400 14.64436199
2.32520183 4.58081812 6.77736216
0.02583639 2.26770008 11.41309281
2.32520183 4.58081812 9.71935221
0.01931178 2.27492808 8.24835731
2.35002437 4.57828667 12.58591615
0.01931178 2.27492808 5.30636726
2.33669222 4.58498934 15.45421583
0.03483171 6.86448004 14.60955830
2.32520183 9.19259808 6.77736216
0.03149477 6.87776099 11.41118865
2.32520183 9.19259808 9.71935221
0.01931178 6.88670817 8.24835731
2.33217595 9.18113591 12.58657176
0.01931178 6.88670817 5.30636726
2.32118156 9.19259254 15.45479639
0.00448071 11.48853069 14.64044196
2.32520183 13.80437817 6.77736216
0.02070555 11.48743078 11.42024951
2.32520183 13.80437817 9.71935221
0.01931178 11.49848812 8.24835731
2.31637751 13.80587252 12.58172417
0.01931178 11.49848812 5.30636726
2.31296018 13.80481938 15.45763356
4.62363435 2.27047559 14.63100388
6.93698178 4.58081812 6.77736216
4.64143587 2.26706698 11.41324885
6.93698178 4.58081812 9.71935221
4.63109174 2.27492808 8.24835731
6.94514270 4.57313425 12.58546364
4.63109174 2.27492808 5.30636726
6.93715376 4.57091908 15.45523478
4.67153230 6.92286725 14.65870486
6.93698178 9.19259808 6.77736216
4.65755418 6.89520044 11.42925663
6.93698178 9.19259808 9.71935221
4.63109174 6.88670817 8.24835731
6.94347623 9.18143323 12.67925545
4.63109174 6.88670817 5.30636726
6.91956766 9.21535195 15.68720382
4.57334289 11.54922342 14.55700762
6.93698178 13.80437817 6.77736216
4.64421386 11.48271736 11.39820578
6.93698178 13.80437817 9.71935221
4.63109174 11.49848812 8.24835731
6.94595206 13.79334283 12.58600903
4.63109174 11.49848812 5.30636726
6.92679759 13.80399604 15.45831121
9.24141511 2.26770133 14.62724856
11.54876174 4.58081812 6.77736216
9.25020774 2.26185105 11.41417765
11.54876174 4.58081812 9.71935221
9.24287183 2.27492808 8.24835731
11.56423352 4.56219811 12.57934992
9.24287183 2.27492808 5.30636726
11.54856943 4.57039098 15.45254325
9.28186909 6.84553019 14.56673350
11.54876174 9.19259808 6.77736216
9.25077997 6.88823697 11.40015130
11.54876174 9.19259808 9.71935221
9.24287183 6.88670817 8.24835731
11.56292912 9.18851250 12.60654959
9.24287183 6.88670817 5.30636726
11.53988733 9.16469635 15.50433255
9.18950671 11.47431903 14.63672280
11.54876174 13.80437817 6.77736216
9.23705960 11.46705146 11.42332891
11.54876174 13.80437817 9.71935221
9.24287183 11.49848812 8.24835731
11.54530373 13.78438859 12.58610711
9.24287183 11.49848812 5.30636726
11.53642255 13.79689546 15.45214176
1.40120879 3.64618252 14.24964888
3.62618492 3.27983503 6.77736216
1.02421860 1.27002126 6.77736216
3.24663533 0.89726829 14.23769413
1.41672885 3.66540451 11.26978267
3.62618492 3.27983503 9.71935221
1.02421860 1.27002126 9.71935221
3.23342245 0.88362014 11.26395724
1.32029487 3.57591131 8.24835731
3.72562615 3.18227153 12.77086891
0.92942286 1.36140894 12.76780685
3.33010864 0.97394499 8.24835731
1.32029487 3.57591131 5.30636726
3.64142233 3.25043341 15.84215936
0.99796798 1.29143892 15.85536291
3.33010864 0.97394499 5.30636726
1.40338771 8.25505041 14.23865042
3.62618492 7.89161499 6.77736216
1.02421860 5.88180122 6.77736216
3.25906625 5.50787154 14.24399237
1.41441476 8.27311176 11.26002459
3.62618492 7.89161499 9.71935221
1.02421860 5.88180122 9.71935221
3.24458646 5.49564788 11.26559465
1.32029487 8.18769126 8.24835731
3.72683107 7.79942776 12.77633371
0.93544054 5.97299202 12.76661774
3.33010864 5.58572494 8.24835731
1.32029487 8.18769126 5.30636726
3.62094700 7.87788313 15.85716824
1.01135159 5.88414257 15.84132022
3.33010864 5.58572494 5.30636726
1.38655799 12.87330282 14.24001662
3.62618492 12.50339494 6.77736216
1.02421860 10.49358131 6.77736216
3.20896821 10.13028202 14.22066120
1.40544586 12.89217090 11.26249940
3.62618492 12.50339494 9.71935221
1.02421860 10.49358131 9.71935221
3.23713004 10.10417985 11.26390300
1.32029487 12.79947122 8.24835731
3.71323079 12.41135866 12.74257796
0.92008608 10.57800469 12.76418651
3.33010864 10.19750503 8.24835731
1.32029487 12.79947122 5.30636726
3.60696500 12.51679128 15.85284946
1.00111427 10.50596532 15.85257750
3.33010864 10.19750503 5.30636726
6.00248938 3.64101959 14.24469702
8.23796487 3.27983503 6.77736216
5.63599869 1.27002126 6.77736216
7.86483184 0.89648244 14.24390866
6.02124871 3.66512698 11.26140788
8.23796487 3.27983503 9.71935221
5.63599869 1.27002126 9.71935221
7.85371141 0.87728065 11.26115401
5.93207497 3.57591131 8.24835731
8.33124841 3.17337029 12.76092606
5.54465971 1.36570454 12.75957992
7.94188860 0.97394499 8.24835731
5.93207497 3.57591131 5.30636726
8.25120460 3.24476148 15.84150276
5.61053931 1.29041898 15.84417943
7.94188860 0.97394499 5.30636726
6.00026244 8.25286872 14.34147832
8.23796487 7.89161499 6.77736216
5.63599869 5.88180122 6.77736216
7.87481266 5.45878154 14.22340252
6.03515821 8.28525324 11.30331774
8.23796487 7.89161499 9.71935221
5.63599869 5.88180122 9.71935221
7.85001419 5.49263717 11.26451329
5.93207497 8.18769126 8.24835731
8.34223685 7.78487893 12.77413184
5.55088423 5.97603441 12.77826958
7.94188860 5.58572494 8.24835731
5.93207497 8.18769126 5.30636726
8.31654213 7.80199270 15.68326299
5.62324984 5.87147466 15.85898869
7.94188860 5.58572494 5.30636726
5.99606079 12.91024483 14.22143297
8.23796487 12.50339494 6.77736216
5.63599869 10.49358131 6.77736216
7.86201967 10.12689485 14.33628002
6.02392751 12.88950898 11.26307625
8.23796487 12.50339494 9.71935221
5.63599869 10.49358131 9.71935221
7.84274026 10.09220288 11.30539107
5.93207497 12.79947122 8.24835731
8.32828474 12.40215844 12.77152922
5.53561804 10.58831022 12.76295406
7.94188860 10.19750503 8.24835731
5.93207497 12.79947122 5.30636726
8.23937898 12.51478737 15.86109099
5.53659495 10.56629598 15.68013182
7.94188860 10.19750503 5.30636726
10.61894595 3.63962941 14.23362153
12.84974497 3.27983503 6.77736216
10.24777864 1.27002126 6.77736216
12.47925739 0.89301959 14.25086177
10.64264893 3.65633309 11.25944254
12.84974497 3.27983503 9.71935221
10.24777864 1.27002126 9.71935221
12.46352868 0.87709041 11.26942155
10.54385492 3.57591131 8.24835731
12.94816418 3.17786124 12.76955794
10.15142629 1.35909539 12.76929070
12.55366869 0.97394499 8.24835731
10.54385492 3.57591131 5.30636726
12.87202609 3.24932243 15.85420823
10.22937155 1.28788199 15.84108294
12.55366869 0.97394499 5.30636726
10.66218194 8.24301491 14.24296648
12.84974497 7.89161499 6.77736216
10.24777864 5.88180122 6.77736216
12.48251409 5.49411133 14.23078510
10.64043237 8.28251329 11.27560463
12.84974497 7.89161499 9.71935221
10.24777864 5.88180122 9.71935221
12.47053573 5.48513192 11.26121593
10.54385492 8.18769126 8.24835731
12.95534029 7.79318374 12.76084160
10.16493955 5.96111535 12.73311882
12.55366869 5.58572494 8.24835731
10.54385492 8.18769126 5.30636726
12.89980579 7.85341367 15.80634266
10.26656870 5.85329267 15.86228481
12.55366869 5.58572494 5.30636726
10.61437517 12.88284076 14.23783010
12.84974497 12.50339494 6.77736216
10.24777864 10.49358131 6.77736216
12.48190741 10.11753787 14.28035520
10.63260835 12.88471088 11.26531998
12.84974497 12.50339494 9.71935221
10.24777864 10.49358131 9.71935221
12.46112133 10.10555412 11.26892595
10.54385492 12.79947122 8.24835731
12.94016542 12.39958409 12.77668195
10.15286074 10.57813336 12.77525358
12.55366869 10.19750503 8.24835731
10.54385492 12.79947122 5.30636726
12.86351611 12.48701708 15.85126505
10.23551735 10.52863549 15.80994887
12.55366869 10.19750503 5.30636726
6.97775204 9.21612355 17.52841805
6.47732212 9.40792342 20.03310005
9.67654277 8.98655279 19.10134574
5.22467376 8.11513030 19.89205865
7.15727581 9.24061113 21.65480031
5.84559662 11.10585833 19.73151125
10.49528527 10.05639909 19.18803236
10.07488075 7.70291810 19.39515294
4.83670855 8.13518393 18.91721775
5.57615656 7.10845173 20.11558602
4.44364045 8.29814404 20.55662636
7.55860015 8.25853000 21.83022161
7.89374743 9.99385478 21.78589663
6.43581693 9.36384016 22.37270161
5.09508020 11.25746446 20.36879036
6.52558338 11.87513810 19.85032043
5.49945149 11.23122948 18.78506409
10.85327261 10.16042494 20.00427906
11.14539876 9.84593604 18.60008681
10.15143321 11.00697370 18.99511670
9.41920670 6.93692284 19.32938583
10.73949811 7.39643461 18.82273269
10.41371072 7.76027486 20.23267953
8.82304425 8.86611408 17.82678404
--------------------------------------------------------------------------------------------------------
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 809760. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 40151. 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 2368
Maximum index for augmentation-charges 1764 (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 : 2163
total energy-change (2. order) : 0.2465350E+05 (-0.7828956E+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 = 618534.58630402
-Hartree energ DENC = -779439.42344713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8570.13132609
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = 0.05003930
eigenvalues EBANDS = -6059.84677405
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24653.49743910 eV
energy without entropy = 24653.44739980 energy(sigma->0) = 24653.48075933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2442
total energy-change (2. order) :-0.2236786E+05 (-0.2134112E+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 = 618534.58630402
-Hartree energ DENC = -779439.42344713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8570.13132609
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.02172759
eigenvalues EBANDS = -28427.63829188
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2285.63415438 eV
energy without entropy = 2285.65588197 energy(sigma->0) = 2285.64139691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2583
total energy-change (2. order) :-0.4452289E+04 (-0.4406053E+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 = 618534.58630402
-Hartree energ DENC = -779439.42344713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8570.13132609
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -32879.89243406
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2166.65467917 eV
energy without entropy = -2166.59826021 energy(sigma->0) = -2166.63587285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.4384591E+03 (-0.4377382E+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 = 618534.58630402
-Hartree energ DENC = -779439.42344713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8570.13132609
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -33318.35153258
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2605.11377768 eV
energy without entropy = -2605.05735873 energy(sigma->0) = -2605.09497136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) :-0.5857191E+02 (-0.5855790E+02)
number of electron 1779.0001416 magnetization
augmentation part 361.8730938 magnetization
Broyden mixing:
rms(total) = 0.19126E+02 rms(broyden)= 0.19123E+02
rms(prec ) = 0.19944E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -779439.42344713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8570.13132609
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -33376.92344382
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2663.68568893 eV
energy without entropy = -2663.62926997 energy(sigma->0) = -2663.66688261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3033
total energy-change (2. order) : 0.6196723E+03 (-0.4413496E+03)
number of electron 1779.0000546 magnetization
augmentation part 377.9603830 magnetization
Broyden mixing:
rms(total) = 0.87934E+01 rms(broyden)= 0.87834E+01
rms(prec ) = 0.91793E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7657
0.7657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -779703.76989173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8649.17775605
PAW double counting = 164474.02269045 -163578.08405522
entropy T*S EENTRO = 0.08397412
eigenvalues EBANDS = -32305.31223507
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2044.01341663 eV
energy without entropy = -2044.09739074 energy(sigma->0) = -2044.04140800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) : 0.1305337E+02 (-0.1194732E+03)
number of electron 1779.0000965 magnetization
augmentation part 345.3213167 magnetization
Broyden mixing:
rms(total) = 0.52788E+01 rms(broyden)= 0.52771E+01
rms(prec ) = 0.54572E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1102
1.6144 0.6059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -780419.52893990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8626.56062706
PAW double counting = 175166.61747732 -174233.58142879
entropy T*S EENTRO = -0.05321496
eigenvalues EBANDS = -31590.84290759
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2030.96004209 eV
energy without entropy = -2030.90682712 energy(sigma->0) = -2030.94230376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.2903101E+02 (-0.2152725E+02)
number of electron 1779.0000790 magnetization
augmentation part 353.1141639 magnetization
Broyden mixing:
rms(total) = 0.23241E+01 rms(broyden)= 0.23230E+01
rms(prec ) = 0.24267E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2209
2.1400 0.9917 0.5309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -780619.52551531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8622.28424448
PAW double counting = 191189.32793966 -190133.56256656
entropy T*S EENTRO = 0.03973717
eigenvalues EBANDS = -31480.36121699
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001.92903277 eV
energy without entropy = -2001.96876994 energy(sigma->0) = -2001.94227850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3279167E+00 (-0.5717224E+01)
number of electron 1779.0000842 magnetization
augmentation part 349.3003726 magnetization
Broyden mixing:
rms(total) = 0.13980E+01 rms(broyden)= 0.13969E+01
rms(prec ) = 0.15130E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0727
2.0763 1.1638 0.5253 0.5253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -780890.94912891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8625.33901508
PAW double counting = 200175.65140405 -198984.18426957
entropy T*S EENTRO = 0.10859173
eigenvalues EBANDS = -31348.09090663
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.25694947 eV
energy without entropy = -2002.36554120 energy(sigma->0) = -2002.29314672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.1608036E+01 (-0.2390069E+01)
number of electron 1779.0000862 magnetization
augmentation part 347.0701948 magnetization
Broyden mixing:
rms(total) = 0.69496E+00 rms(broyden)= 0.69346E+00
rms(prec ) = 0.73733E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0574
2.1597 1.2778 0.7965 0.5615 0.4913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -781218.67900698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8628.81781637
PAW double counting = 200726.82962791 -199490.74504152
entropy T*S EENTRO = 0.03772314
eigenvalues EBANDS = -31066.77837760
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.64891390 eV
energy without entropy = -2000.68663704 energy(sigma->0) = -2000.66148828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.3825901E+00 (-0.3247541E+00)
number of electron 1779.0000859 magnetization
augmentation part 346.9442733 magnetization
Broyden mixing:
rms(total) = 0.41703E+00 rms(broyden)= 0.41631E+00
rms(prec ) = 0.45318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
2.5671 1.8286 1.0168 0.5306 0.5306 0.4288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -781386.21096285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8632.87481808
PAW double counting = 201741.32897465 -200455.99111343
entropy T*S EENTRO = 0.04303999
eigenvalues EBANDS = -30952.17942507
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.26632384 eV
energy without entropy = -2000.30936383 energy(sigma->0) = -2000.28067050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2922
total energy-change (2. order) :-0.8747102E-01 (-0.3417827E+00)
number of electron 1779.0000863 magnetization
augmentation part 346.2784917 magnetization
Broyden mixing:
rms(total) = 0.25868E+00 rms(broyden)= 0.25759E+00
rms(prec ) = 0.29822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0706
2.5690 1.8161 0.9273 0.6400 0.6400 0.5279 0.3739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -781701.51051610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.08194941
PAW double counting = 203067.69444472 -201712.48437494
entropy T*S EENTRO = 0.04296569
eigenvalues EBANDS = -30713.04660841
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.35379486 eV
energy without entropy = -2000.39676055 energy(sigma->0) = -2000.36811675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.1625282E+00 (-0.2668025E-01)
number of electron 1779.0000863 magnetization
augmentation part 346.2669721 magnetization
Broyden mixing:
rms(total) = 0.12594E+00 rms(broyden)= 0.12584E+00
rms(prec ) = 0.14689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0807
2.6931 1.4320 1.4320 0.8022 0.8022 0.5652 0.5412 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -781703.58359976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.07149090
PAW double counting = 203121.78208639 -201763.24028315
entropy T*S EENTRO = 0.04345262
eigenvalues EBANDS = -30714.13275844
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.19126667 eV
energy without entropy = -2000.23471929 energy(sigma->0) = -2000.20575087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.7674649E-02 (-0.6156046E-01)
number of electron 1779.0000863 magnetization
augmentation part 346.5300071 magnetization
Broyden mixing:
rms(total) = 0.27933E+00 rms(broyden)= 0.27829E+00
rms(prec ) = 0.32864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0018
2.6950 1.4432 1.4432 0.8100 0.6388 0.6388 0.5168 0.4150 0.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -781746.98159371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.02752930
PAW double counting = 203320.56454740 -201957.89659427
entropy T*S EENTRO = 0.06932013
eigenvalues EBANDS = -30674.85049496
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.19894132 eV
energy without entropy = -2000.26826145 energy(sigma->0) = -2000.22204803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) : 0.1727309E-01 (-0.1067115E+00)
number of electron 1779.0000859 magnetization
augmentation part 346.3357594 magnetization
Broyden mixing:
rms(total) = 0.17716E+00 rms(broyden)= 0.17518E+00
rms(prec ) = 0.21018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0323
2.7819 1.6995 1.6995 0.7963 0.7963 0.8252 0.5454 0.5454 0.3168 0.3168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -781784.98963104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.21673997
PAW double counting = 203308.54397588 -201944.10199881
entropy T*S EENTRO = 0.05846351
eigenvalues EBANDS = -30638.77756252
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.18166823 eV
energy without entropy = -2000.24013174 energy(sigma->0) = -2000.20115607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2940
total energy-change (2. order) : 0.2792078E-01 (-0.8716353E-02)
number of electron 1779.0000861 magnetization
augmentation part 346.3481146 magnetization
Broyden mixing:
rms(total) = 0.52307E-01 rms(broyden)= 0.52073E-01
rms(prec ) = 0.67204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0296
2.5882 2.3249 1.3919 1.1685 0.7727 0.7727 0.5705 0.5464 0.5464 0.3215
0.3215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -781852.77742461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.58731085
PAW double counting = 203301.73374046 -201931.81941843
entropy T*S EENTRO = 0.04770335
eigenvalues EBANDS = -30576.79400386
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.15374745 eV
energy without entropy = -2000.20145080 energy(sigma->0) = -2000.16964857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3026016E-02 (-0.2058335E-02)
number of electron 1779.0000862 magnetization
augmentation part 346.2638479 magnetization
Broyden mixing:
rms(total) = 0.35636E-01 rms(broyden)= 0.35603E-01
rms(prec ) = 0.48982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0410
2.7806 2.3884 1.3181 1.3181 0.8758 0.7406 0.7406 0.5711 0.5711 0.5472
0.3201 0.3201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -781900.82394454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.75791101
PAW double counting = 203208.62889728 -201837.15244304
entropy T*S EENTRO = 0.04866282
eigenvalues EBANDS = -30530.47814975
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.15072143 eV
energy without entropy = -2000.19938426 energy(sigma->0) = -2000.16694237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.6176525E-03 (-0.2822382E-02)
number of electron 1779.0000862 magnetization
augmentation part 346.3050448 magnetization
Broyden mixing:
rms(total) = 0.58928E-01 rms(broyden)= 0.58579E-01
rms(prec ) = 0.72071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0809
2.9562 2.3740 1.5896 1.5896 1.0551 0.7102 0.7102 0.6506 0.6506 0.5623
0.5623 0.3203 0.3203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -781956.70965258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.95060541
PAW double counting = 203217.27565321 -201844.03257545
entropy T*S EENTRO = 0.05001601
eigenvalues EBANDS = -30476.55249516
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.15010378 eV
energy without entropy = -2000.20011979 energy(sigma->0) = -2000.16677578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) :-0.1038317E-02 (-0.1397496E-02)
number of electron 1779.0000861 magnetization
augmentation part 346.2939881 magnetization
Broyden mixing:
rms(total) = 0.16013E-01 rms(broyden)= 0.15830E-01
rms(prec ) = 0.21731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1246
3.3424 2.7676 1.8857 1.5402 0.9637 0.9637 0.6905 0.6905 0.5797 0.5797
0.5881 0.5116 0.3202 0.3202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -782018.44380973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.03752337
PAW double counting = 203208.12756123 -201834.91535961
entropy T*S EENTRO = 0.04920791
eigenvalues EBANDS = -30414.87461004
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.15114210 eV
energy without entropy = -2000.20035000 energy(sigma->0) = -2000.16754473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2922
total energy-change (2. order) :-0.3726513E-02 (-0.2914659E-03)
number of electron 1779.0000861 magnetization
augmentation part 346.2861356 magnetization
Broyden mixing:
rms(total) = 0.99360E-02 rms(broyden)= 0.99115E-02
rms(prec ) = 0.13876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1702
4.0792 2.7770 1.8993 1.5135 1.0817 1.0817 0.7261 0.7261 0.7623 0.6053
0.6053 0.5472 0.5080 0.3202 0.3202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -782056.21200454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.04238068
PAW double counting = 203181.52428107 -201808.89999496
entropy T*S EENTRO = 0.04991207
eigenvalues EBANDS = -30376.52778770
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.15486861 eV
energy without entropy = -2000.20478068 energy(sigma->0) = -2000.17150596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.3710750E-02 (-0.1884147E-03)
number of electron 1779.0000861 magnetization
augmentation part 346.2846032 magnetization
Broyden mixing:
rms(total) = 0.18320E-01 rms(broyden)= 0.18238E-01
rms(prec ) = 0.21923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1989
4.7167 2.8253 1.9927 1.3109 1.3109 1.2683 0.7159 0.7159 0.6935 0.6935
0.6116 0.6008 0.6008 0.4843 0.3203 0.3203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -782081.91674583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.04345006
PAW double counting = 203176.52483375 -201804.41589232
entropy T*S EENTRO = 0.05056220
eigenvalues EBANDS = -30350.31313199
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.15857936 eV
energy without entropy = -2000.20914156 energy(sigma->0) = -2000.17543342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2859
total energy-change (2. order) :-0.2469563E-02 (-0.6736689E-04)
number of electron 1779.0000861 magnetization
augmentation part 346.2888462 magnetization
Broyden mixing:
rms(total) = 0.55748E-02 rms(broyden)= 0.55326E-02
rms(prec ) = 0.73194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2692
5.7145 2.8413 2.2301 1.4683 1.4683 1.1027 0.9202 0.9202 0.7173 0.7173
0.3203 0.3203 0.6646 0.5783 0.5783 0.5383 0.4766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -782094.43180203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.02238636
PAW double counting = 203174.65652861 -201803.15377677
entropy T*S EENTRO = 0.05079582
eigenvalues EBANDS = -30337.17352570
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.16104892 eV
energy without entropy = -2000.21184475 energy(sigma->0) = -2000.17798086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.2878929E-02 (-0.5281127E-04)
number of electron 1779.0000861 magnetization
augmentation part 346.2928805 magnetization
Broyden mixing:
rms(total) = 0.12534E-01 rms(broyden)= 0.12474E-01
rms(prec ) = 0.15021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2960
6.1798 2.7570 2.4088 1.8073 1.3478 1.3478 0.9888 0.8061 0.8061 0.7304
0.7304 0.3203 0.3203 0.6005 0.6005 0.5525 0.5525 0.4713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -782103.78271092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.01668443
PAW double counting = 203179.34337795 -201808.14631856
entropy T*S EENTRO = 0.05073448
eigenvalues EBANDS = -30327.51404002
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.16392785 eV
energy without entropy = -2000.21466233 energy(sigma->0) = -2000.18083935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.2078576E-02 (-0.1644782E-04)
number of electron 1779.0000861 magnetization
augmentation part 346.2885509 magnetization
Broyden mixing:
rms(total) = 0.20769E-02 rms(broyden)= 0.19673E-02
rms(prec ) = 0.29726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3332
6.6237 2.8778 2.5158 2.2005 1.3718 1.3718 0.9693 0.9693 0.7306 0.7306
0.3203 0.3203 0.7573 0.7124 0.6233 0.6233 0.5918 0.5506 0.4702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -782107.87823682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.02799344
PAW double counting = 203183.51054913 -201812.19090985
entropy T*S EENTRO = 0.05047051
eigenvalues EBANDS = -30323.55421762
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.16600643 eV
energy without entropy = -2000.21647694 energy(sigma->0) = -2000.18282993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) :-0.2389882E-02 (-0.1759434E-04)
number of electron 1779.0000861 magnetization
augmentation part 346.2880481 magnetization
Broyden mixing:
rms(total) = 0.16437E-02 rms(broyden)= 0.16366E-02
rms(prec ) = 0.21659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3489
6.9896 3.1872 2.6316 2.2089 1.3709 1.2892 1.1270 1.1270 0.8072 0.8072
0.7261 0.7261 0.3203 0.3203 0.6072 0.6072 0.5714 0.5425 0.5425 0.4694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -782110.05733310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.01748719
PAW double counting = 203183.21595007 -201811.91443957
entropy T*S EENTRO = 0.05047252
eigenvalues EBANDS = -30321.34887819
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.16839631 eV
energy without entropy = -2000.21886883 energy(sigma->0) = -2000.18522048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2166
total energy-change (2. order) :-0.1066590E-02 (-0.5356650E-05)
number of electron 1779.0000861 magnetization
augmentation part 346.2877637 magnetization
Broyden mixing:
rms(total) = 0.43544E-02 rms(broyden)= 0.43416E-02
rms(prec ) = 0.52105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
7.2933 3.5580 2.6364 2.1384 1.7131 1.3219 1.3219 0.9947 0.9169 0.9169
0.7316 0.7316 0.6696 0.6696 0.3203 0.3203 0.5785 0.5785 0.4678 0.5345
0.5345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -782110.97805530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.01029071
PAW double counting = 203183.55080073 -201812.25543586
entropy T*S EENTRO = 0.05048606
eigenvalues EBANDS = -30320.41589402
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.16946290 eV
energy without entropy = -2000.21994896 energy(sigma->0) = -2000.18629159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) :-0.7775573E-03 (-0.4761500E-05)
number of electron 1779.0000861 magnetization
augmentation part 346.2894039 magnetization
Broyden mixing:
rms(total) = 0.11603E-02 rms(broyden)= 0.11452E-02
rms(prec ) = 0.14134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
7.5849 4.0695 2.6884 2.1165 2.0499 1.3693 1.3693 0.9589 0.9589 0.8372
0.7317 0.7317 0.7567 0.7567 0.3203 0.3203 0.5807 0.5807 0.5494 0.5494
0.4687 0.5236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -782111.21923636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.00671731
PAW double counting = 203183.29504668 -201811.97898834
entropy T*S EENTRO = 0.05050504
eigenvalues EBANDS = -30320.19262957
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.17024046 eV
energy without entropy = -2000.22074549 energy(sigma->0) = -2000.18707547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) :-0.4261872E-03 (-0.2196570E-05)
number of electron 1779.0000861 magnetization
augmentation part 346.2895554 magnetization
Broyden mixing:
rms(total) = 0.98369E-03 rms(broyden)= 0.97233E-03
rms(prec ) = 0.11473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4384
7.9272 4.6945 2.8240 2.3457 2.0088 1.3300 1.3300 1.0602 1.0602 0.9069
0.9069 0.7243 0.7243 0.3203 0.3203 0.6745 0.5940 0.5940 0.6416 0.5873
0.5566 0.4679 0.4850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -782111.39502689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.00852125
PAW double counting = 203183.27777477 -201811.90237352
entropy T*S EENTRO = 0.05048406
eigenvalues EBANDS = -30320.07839109
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.17066664 eV
energy without entropy = -2000.22115071 energy(sigma->0) = -2000.18749466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) :-0.2345772E-03 (-0.1226115E-05)
number of electron 1779.0000861 magnetization
augmentation part 346.2891943 magnetization
Broyden mixing:
rms(total) = 0.87145E-03 rms(broyden)= 0.87069E-03
rms(prec ) = 0.10337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4479
8.1293 5.1321 2.8565 2.4679 1.9889 1.3723 1.2102 1.2102 0.9779 0.9779
0.9438 0.7246 0.7246 0.7791 0.7791 0.3203 0.3203 0.5974 0.5974 0.5682
0.5682 0.5530 0.4832 0.4662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -782111.53013896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.01103551
PAW double counting = 203183.32403128 -201811.89233645
entropy T*S EENTRO = 0.05045062
eigenvalues EBANDS = -30320.00228800
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.17090122 eV
energy without entropy = -2000.22135184 energy(sigma->0) = -2000.18771810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1671
total energy-change (2. order) :-0.1020503E-03 (-0.5865035E-06)
number of electron 1779.0000861 magnetization
augmentation part 346.2888618 magnetization
Broyden mixing:
rms(total) = 0.44365E-03 rms(broyden)= 0.44295E-03
rms(prec ) = 0.53622E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
8.3430 5.5050 2.8605 2.5846 2.0944 1.4668 1.4668 1.2236 1.0571 1.0571
0.8719 0.8719 0.7214 0.7214 0.7931 0.3203 0.3203 0.6171 0.6171 0.5906
0.5906 0.5413 0.5413 0.4680 0.4766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -782111.56175719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.01100008
PAW double counting = 203183.09416587 -201811.65913517
entropy T*S EENTRO = 0.05044483
eigenvalues EBANDS = -30319.97406646
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.17100327 eV
energy without entropy = -2000.22144810 energy(sigma->0) = -2000.18781821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1653
total energy-change (2. order) :-0.7037629E-04 (-0.5233324E-06)
number of electron 1779.0000861 magnetization
augmentation part 346.2886647 magnetization
Broyden mixing:
rms(total) = 0.36842E-03 rms(broyden)= 0.36443E-03
rms(prec ) = 0.43918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4862
8.5115 5.7739 2.8583 2.7867 2.2882 1.7179 1.3505 1.3505 0.9551 0.9551
0.9581 0.9581 0.9010 0.7236 0.7236 0.3203 0.3203 0.6675 0.6675 0.6115
0.6115 0.5803 0.5714 0.5423 0.4720 0.4651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -782111.62417525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.01077766
PAW double counting = 203182.95941728 -201811.53439744
entropy T*S EENTRO = 0.05045211
eigenvalues EBANDS = -30319.90149278
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.17107365 eV
energy without entropy = -2000.22152576 energy(sigma->0) = -2000.18789102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1581
total energy-change (2. order) :-0.4169496E-04 (-0.2834545E-06)
number of electron 1779.0000861 magnetization
augmentation part 346.2886896 magnetization
Broyden mixing:
rms(total) = 0.46767E-03 rms(broyden)= 0.46722E-03
rms(prec ) = 0.55484E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4892
8.5762 5.9263 3.0707 2.8200 2.3342 1.7984 1.3982 1.3982 1.0179 1.0179
0.8675 0.8675 0.9786 0.9227 0.7231 0.7231 0.3203 0.3203 0.6559 0.6559
0.6039 0.6039 0.5715 0.5715 0.5296 0.4704 0.4637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -782111.68221845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.01097458
PAW double counting = 203182.88680196 -201811.47124441
entropy T*S EENTRO = 0.05046407
eigenvalues EBANDS = -30319.83423786
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.17111534 eV
energy without entropy = -2000.22157941 energy(sigma->0) = -2000.18793670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1545
total energy-change (2. order) :-0.1886886E-04 (-0.2170346E-06)
number of electron 1779.0000861 magnetization
augmentation part 346.2888125 magnetization
Broyden mixing:
rms(total) = 0.18596E-03 rms(broyden)= 0.18517E-03
rms(prec ) = 0.22499E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4948
8.6424 6.0082 3.3604 2.7763 2.3587 1.8790 1.4963 1.4963 1.1001 1.1001
1.0550 0.9279 0.9279 0.7243 0.7243 0.7765 0.7765 0.3203 0.3203 0.6114
0.6114 0.6277 0.6277 0.5905 0.5626 0.5216 0.4692 0.4607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -782111.70472869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.01102150
PAW double counting = 203182.86053349 -201811.44924375
entropy T*S EENTRO = 0.05047168
eigenvalues EBANDS = -30319.80753322
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.17113421 eV
energy without entropy = -2000.22160589 energy(sigma->0) = -2000.18795810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1509
total energy-change (2. order) :-0.1088993E-04 (-0.1348481E-06)
number of electron 1779.0000861 magnetization
augmentation part 346.2889026 magnetization
Broyden mixing:
rms(total) = 0.60600E-04 rms(broyden)= 0.58273E-04
rms(prec ) = 0.79703E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5128
8.7134 6.1665 3.7385 2.8513 2.2311 2.2311 1.5441 1.5441 1.1570 1.1570
1.0214 1.0214 0.9451 0.8616 0.8616 0.7237 0.7237 0.3203 0.3203 0.6639
0.6639 0.6127 0.6127 0.6293 0.5582 0.5582 0.5126 0.4690 0.4573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -782111.72904340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.01098514
PAW double counting = 203182.86110450 -201811.45137541
entropy T*S EENTRO = 0.05047648
eigenvalues EBANDS = -30319.78163719
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.17114510 eV
energy without entropy = -2000.22162158 energy(sigma->0) = -2000.18797059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1455
total energy-change (2. order) :-0.5966780E-05 (-0.9874010E-07)
number of electron 1779.0000861 magnetization
augmentation part 346.2889026 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 618534.58630402
-Hartree energ DENC = -782111.73524787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.01063723
PAW double counting = 203182.80944285 -201811.40248251
entropy T*S EENTRO = 0.05048145
eigenvalues EBANDS = -30319.77232700
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.17115107 eV
energy without entropy = -2000.22163251 energy(sigma->0) = -2000.18797822
--------------------------------------------------------------------------------------------------------
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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16 -81.2328 17 -81.5109 18 -80.9322 19 -81.3341 20 -80.9708
21 -80.9997 22 -81.3571 23 -81.2627 24 -81.1650 25 -81.4495
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31 -81.2625 32 -81.2125 33 -81.3307 34 -80.9389 35 -81.3106
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46 -81.3654 47 -81.2653 48 -81.2170 49 -81.4701 50 -80.9321
51 -81.3219 52 -80.9742 53 -80.9994 54 -81.3661 55 -81.2620
56 -81.1677 57 -81.0689 58 -80.9346 59 -81.3518 60 -80.9865
61 -81.0160 62 -81.4398 63 -81.2653 64 -81.5254 65 -81.3554
66 -80.9320 67 -81.3458 68 -80.9665 69 -81.0070 70 -81.3506
71 -81.2649 72 -81.2285 73 -75.1370 74 -74.4433 75 -74.4411
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81 -74.1682 82 -74.3233 83 -74.3437 84 -74.1646 85 -73.6251
86 -74.4803 87 -74.4576 88 -73.6252 89 -75.1800 90 -74.4424
91 -74.4420 92 -75.0763 93 -74.7916 94 -73.9004 95 -73.9579
96 -74.7668 97 -74.1624 98 -74.3017 99 -74.3465 100 -74.1642
101 -73.6267 102 -74.3996 103 -74.4958 104 -73.6281 105 -75.1295
106 -74.4459 107 -74.4401 108 -75.1244 109 -74.7945 110 -73.9354
111 -73.9356 112 -74.7928 113 -74.1625 114 -74.3044 115 -74.3315
116 -74.1657 117 -73.6256 118 -74.2913 119 -74.4978 120 -73.6288
121 -75.1424 122 -74.4421 123 -74.4406 124 -75.1549 125 -74.7744
126 -73.9154 127 -73.9497 128 -74.7858 129 -74.1623 130 -74.3150
131 -74.3150 132 -74.1624 133 -73.6265 134 -74.4710 135 -74.4665
136 -73.6259 137 -74.5744 138 -74.4455 139 -74.4404 140 -75.1141
141 -74.6596 142 -73.9790 143 -73.9259 144 -74.7866 145 -74.1807
146 -74.3086 147 -74.2985 148 -74.1672 149 -73.6302 150 -74.1230
151 -74.3749 152 -73.6281 153 -75.1128 154 -74.4437 155 -74.4434
156 -74.6110 157 -74.7925 158 -73.9106 159 -74.0060 160 -74.6655
161 -74.1662 162 -74.3317 163 -74.2885 164 -74.1831 165 -73.6285
166 -74.3944 167 -74.0839 168 -73.6298 169 -75.1494 170 -74.4426
171 -74.4401 172 -75.1534 173 -74.7965 174 -73.9350 175 -73.9460
176 -74.7677 177 -74.1627 178 -74.3428 179 -74.3240 180 -74.1673
181 -73.6246 182 -74.4656 183 -74.4954 184 -73.6252 185 -75.2477
186 -74.4428 187 -74.4431 188 -75.1628 189 -74.7971 190 -73.9360
191 -73.9699 192 -74.8062 193 -74.1743 194 -74.3554 195 -74.3271
196 -74.1646 197 -73.6280 198 -74.6074 199 -74.2938 200 -73.6249
201 -75.1051 202 -74.4424 203 -74.4408 204 -75.2372 205 -74.7719
206 -73.9162 207 -73.9584 208 -74.8004 209 -74.1651 210 -74.3375
211 -74.3441 212 -74.1682 213 -73.6280 214 -74.5113 215 -74.5171
216 -73.6267 217 -73.4453 218 -89.4855 219 -68.8815 220 -53.3145
221 -53.8221 222 -53.2579 223 -54.0931 224 -53.9673 225 -37.3117
226 -37.3566 227 -38.0012 228 -37.9345 229 -37.9937 230 -38.7043
231 -38.4842 232 -37.8293 233 -37.6750 234 -40.2131 235 -40.1155
236 -37.8499 237 -38.0829 238 -39.2997 239 -39.8866 240 -36.1449
E-fermi : -0.0484 XC(G=0): -6.4987 alpha+bet : -6.8242
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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287 -32.7815 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 3562.86108 3562.86108 3562.86108
Ewald 699008.96765698324.44278************ 142.36531 -48.36870 -31.41592
Hartree747582.22438746814.29715************ -6.94280 -30.47320 -58.11083
E(xc) -9066.24979 -9065.85826 -9076.47867 0.36826 0.00051 0.13823
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -58.4364016 -70.9556973 -97.7345671 5.8592422 3.2128592 -1.0797792
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 4741.00
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-----------------------------------------------------------------------------------------------
-.132E+02 0.326E+01 0.136E+03 0.256E-11 -.133E-11 -.305E-10 0.132E+02 -.324E+01 -.136E+03 0.156E-02 -.814E-04 0.281E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.01861 2.27422 14.64436 0.018816 -0.003282 -0.057637
2.32520 4.58082 6.77736 -0.004287 0.005506 -2.339644
0.02584 2.26770 11.41309 0.006675 0.002100 0.012042
2.32520 4.58082 9.71935 0.075051 -0.050942 -0.920649
0.01931 2.27493 8.24836 -0.012037 0.015823 1.385203
2.35002 4.57829 12.58592 0.034684 -0.015611 -0.035777
0.01931 2.27493 5.30637 0.006133 0.002734 3.329518
2.33669 4.58499 15.45422 0.062040 -0.030988 -0.099086
0.03483 6.86448 14.60956 0.158916 -0.161063 -0.211227
2.32520 9.19260 6.77736 -0.017175 -0.005100 -2.335839
0.03149 6.87776 11.41119 0.019671 -0.016861 -0.043921
2.32520 9.19260 9.71935 0.047512 -0.073378 -0.993471
0.01931 6.88671 8.24836 -0.005418 0.024637 1.372568
2.33218 9.18114 12.58657 0.085699 -0.011011 -0.034277
0.01931 6.88671 5.30637 0.002087 -0.002799 3.331352
2.32118 9.19259 15.45480 0.147780 0.008484 -0.067416
0.00448 11.48853 14.64044 0.155848 0.154330 -0.021368
2.32520 13.80438 6.77736 -0.015021 0.004387 -2.338517
0.02071 11.48743 11.42025 0.031901 0.023040 -0.025071
2.32520 13.80438 9.71935 0.036086 -0.047112 -0.997168
0.01931 11.49849 8.24836 -0.000611 0.031031 1.429103
2.31638 13.80587 12.58172 0.039219 -0.033043 -0.028867
0.01931 11.49849 5.30637 0.006421 0.010670 3.332389
2.31296 13.80482 15.45763 0.078878 -0.067643 -0.048688
4.62363 2.27048 14.63100 0.022038 0.000350 -0.087455
6.93698 4.58082 6.77736 -0.008343 -0.003272 -2.339747
4.64144 2.26707 11.41325 0.006435 -0.007832 0.021137
6.93698 4.58082 9.71935 0.005218 -0.032842 -0.973054
4.63109 2.27493 8.24836 -0.016439 0.029638 1.396644
6.94514 4.57313 12.58546 -0.015838 0.033744 -0.008780
4.63109 2.27493 5.30637 -0.003337 -0.004094 3.330724
6.93715 4.57092 15.45523 -0.040408 0.098181 -0.040881
4.67153 6.92287 14.65870 0.228684 0.164500 -0.092210
6.93698 9.19260 6.77736 -0.000577 0.002455 -2.370988
4.65755 6.89520 11.42926 0.026266 0.030723 0.052887
6.93698 9.19260 9.71935 0.046103 -0.059743 -0.369209
4.63109 6.88671 8.24836 -0.052043 -0.016900 1.472944
6.94348 9.18143 12.67926 -0.028611 -0.002376 0.158956
4.63109 6.88671 5.30637 -0.005576 -0.011917 3.347527
6.91957 9.21535 15.68720 -0.070925 -0.016698 2.259899
4.57334 11.54922 14.55701 0.251624 -0.243578 0.174121
6.93698 13.80438 6.77736 0.002542 0.011161 -2.337450
4.64421 11.48272 11.39821 0.020801 -0.011429 0.090368
6.93698 13.80438 9.71935 0.085164 -0.063837 -0.987737
4.63109 11.49849 8.24836 -0.052504 0.053134 1.312265
6.94595 13.79334 12.58601 -0.023492 -0.016890 -0.013293
4.63109 11.49849 5.30637 0.000780 0.008241 3.340907
6.92680 13.80400 15.45831 -0.038352 -0.053642 -0.136046
9.24142 2.26770 14.62725 -0.043734 0.029037 -0.073458
11.54876 4.58082 6.77736 0.005117 0.005944 -2.342912
9.25021 2.26185 11.41418 -0.012031 0.006449 0.001290
11.54876 4.58082 9.71935 0.050403 -0.055741 -1.040234
9.24287 2.27493 8.24836 -0.023853 0.018245 1.409116
11.56423 4.56220 12.57935 -0.024077 -0.003778 -0.055222
9.24287 2.27493 5.30637 0.002850 -0.000265 3.333387
11.54857 4.57039 15.45254 -0.054321 0.012011 -0.026760
9.28187 6.84553 14.56673 -0.334904 0.019926 0.122557
11.54876 9.19260 6.77736 0.014828 0.005789 -2.351862
9.25078 6.88824 11.40015 -0.056986 -0.012484 0.052387
11.54876 9.19260 9.71935 0.062597 -0.037283 -0.891810
9.24287 6.88671 8.24836 -0.019344 -0.029312 1.304474
11.56293 9.18851 12.60655 -0.033759 0.005308 -0.215745
9.24287 6.88671 5.30637 -0.009179 -0.010714 3.334989
11.53989 9.16470 15.50433 0.040987 0.242038 -1.051084
9.18951 11.47432 14.63672 -0.380027 -0.050253 -0.216325
11.54876 13.80438 6.77736 0.001337 -0.004512 -2.342213
9.23706 11.46705 11.42333 -0.067487 -0.013411 -0.004179
11.54876 13.80438 9.71935 0.049236 -0.069479 -0.930418
9.24287 11.49849 8.24836 -0.008001 0.082709 1.423574
11.54530 13.78439 12.58611 -0.007613 0.014960 -0.059688
9.24287 11.49849 5.30637 -0.000156 0.014753 3.342575
11.53642 13.79690 15.45214 0.005687 0.014965 -0.062915
1.40121 3.64618 14.24965 -0.010387 0.019197 0.029642
3.62618 3.27984 6.77736 2.318304 -2.316978 -0.856529
1.02422 1.27002 6.77736 -2.305982 2.314907 -0.851539
3.24664 0.89727 14.23769 0.013897 0.014618 0.024081
1.41673 3.66540 11.26978 -0.001108 0.007204 0.013229
3.62618 3.27984 9.71935 1.726984 -1.731013 0.151081
1.02422 1.27002 9.71935 -1.781721 1.788212 0.217118
3.23342 0.88362 11.26396 0.008759 0.008462 0.008322
1.32029 3.57591 8.24836 1.796577 1.812251 0.168338
3.72563 3.18227 12.77087 -0.023243 0.005564 0.013767
0.92942 1.36141 12.76781 -0.024564 0.008656 0.016150
3.33011 0.97394 8.24836 -1.817877 -1.813297 0.164989
1.32029 3.57591 5.30637 -0.362121 -0.352200 -0.258019
3.64142 3.25043 15.84216 -0.009956 0.027563 0.045288
0.99797 1.29144 15.85536 -0.024208 0.021820 0.028486
3.33011 0.97394 5.30637 0.351169 0.351705 -0.260195
1.40339 8.25505 14.23865 -0.091936 -0.063592 0.022521
3.62618 7.89161 6.77736 2.321734 -2.310051 -0.862540
1.02422 5.88180 6.77736 -2.305668 2.303454 -0.852850
3.25907 5.50787 14.24399 -0.046163 -0.046861 0.034366
1.41441 8.27311 11.26002 -0.017518 -0.012808 0.019221
3.62618 7.89161 9.71935 1.764987 -1.699185 0.166140
1.02422 5.88180 9.71935 -1.764143 1.759074 0.226659
3.24459 5.49565 11.26559 -0.003352 -0.016751 0.015061
1.32029 8.18769 8.24836 1.784666 1.803959 0.151678
3.72683 7.79943 12.77633 -0.051443 0.021235 -0.021250
0.93544 5.97299 12.76662 -0.032921 0.019214 0.055623
3.33011 5.58572 8.24836 -1.815811 -1.800364 0.156665
1.32029 8.18769 5.30637 -0.361571 -0.347253 -0.263276
3.62095 7.87788 15.85717 -0.089710 0.046445 0.089197
1.01135 5.88414 15.84132 -0.070854 0.062691 -0.000094
3.33011 5.58572 5.30637 0.352796 0.364517 -0.263935
1.38656 12.87330 14.24002 -0.059823 -0.049721 0.026800
3.62618 12.50339 6.77736 2.327430 -2.312844 -0.848783
1.02422 10.49358 6.77736 -2.302259 2.307676 -0.857327
3.20897 10.13028 14.22066 -0.086958 -0.067112 0.021914
1.40545 12.89217 11.26250 -0.016021 -0.011071 0.008462
3.62618 12.50339 9.71935 1.749935 -1.741231 0.144452
1.02422 10.49358 9.71935 -1.774552 1.764549 0.224201
3.23713 10.10418 11.26390 -0.015072 -0.027962 0.017970
1.32029 12.79947 8.24836 1.797531 1.802011 0.158005
3.71323 12.41136 12.74258 -0.044230 0.026652 -0.061182
0.92009 10.57800 12.76419 -0.036416 0.003545 0.034883
3.33011 10.19751 8.24836 -1.791040 -1.798941 0.158982
1.32029 12.79947 5.30637 -0.362062 -0.362060 -0.260899
3.60697 12.51679 15.85285 -0.124644 0.139590 0.113275
1.00111 10.50597 15.85258 -0.069299 0.020883 0.015693
3.33011 10.19751 5.30637 0.353880 0.346472 -0.267902
6.00249 3.64102 14.24470 0.005204 -0.008355 0.015857
8.23796 3.27984 6.77736 2.302661 -2.315045 -0.857583
5.63600 1.27002 6.77736 -2.308938 2.311060 -0.855289
7.86483 0.89648 14.24391 0.006865 0.020638 0.025061
6.02125 3.66513 11.26141 0.012489 0.003813 0.006980
8.23796 3.27984 9.71935 1.736577 -1.748075 0.164486
5.63600 1.27002 9.71935 -1.786260 1.778549 0.227663
7.85371 0.87728 11.26115 -0.004834 0.012992 0.013317
5.93207 3.57591 8.24836 1.802569 1.804647 0.151646
8.33125 3.17337 12.76093 0.010123 -0.010772 0.007721
5.54466 1.36570 12.75958 0.004123 -0.008250 0.008154
7.94189 0.97394 8.24836 -1.803334 -1.807214 0.153920
5.93207 3.57591 5.30637 -0.352585 -0.350374 -0.261207
8.25120 3.24476 15.84150 0.012391 -0.008207 0.036981
5.61054 1.29042 15.84418 0.023556 -0.001053 0.053954
7.94189 0.97394 5.30637 0.358054 0.350234 -0.261283
6.00026 8.25287 14.34148 -0.245817 -0.280040 -0.243415
8.23796 7.89161 6.77736 2.300449 -2.309402 -0.849334
5.63600 5.88180 6.77736 -2.307363 2.304130 -0.861854
7.87481 5.45878 14.22340 -0.013628 -0.026188 0.017064
6.03516 8.28525 11.30332 -0.010445 -0.017345 -0.035372
8.23796 7.89161 9.71935 1.730478 -1.719481 0.231404
5.63600 5.88180 9.71935 -1.729338 1.774962 0.215839
7.85001 5.49264 11.26451 -0.011235 -0.011723 0.010975
5.93207 8.18769 8.24836 1.855307 1.864345 0.215037
8.34224 7.78488 12.77413 0.052631 -0.009323 -0.043999
5.55088 5.97603 12.77827 -0.000920 -0.028083 -0.020779
7.94189 5.58572 8.24836 -1.781600 -1.775053 0.159272
5.93207 8.18769 5.30637 -0.349677 -0.341938 -0.264813
8.31654 7.80199 15.68326 0.494154 -0.351798 -0.342294
5.62325 5.87147 15.85899 0.021143 -0.093486 0.019406
7.94189 5.58572 5.30637 0.361506 0.364202 -0.266647
5.99606 12.91024 14.22143 0.084686 0.087717 0.029529
8.23796 12.50339 6.77736 2.305108 -2.310289 -0.855168
5.63600 10.49358 6.77736 -2.306888 2.304197 -0.851093
7.86202 10.12689 14.33628 0.340577 0.329856 -0.260025
6.02393 12.88951 11.26308 0.029206 0.019874 0.013786
8.23796 12.50339 9.71935 1.702372 -1.768664 0.167127
5.63600 10.49358 9.71935 -1.749875 1.745007 0.280176
7.84274 10.09220 11.30539 0.026578 0.023242 -0.034491
5.93207 12.79947 8.24836 1.790637 1.779734 0.159686
8.32828 12.40216 12.77153 0.020056 -0.000244 0.024139
5.53562 10.58831 12.76295 -0.016992 0.012559 -0.073512
7.94189 10.19751 8.24836 -1.843084 -1.857852 0.219248
5.93207 12.79947 5.30637 -0.355450 -0.365208 -0.266993
8.23938 12.51479 15.86109 0.042519 0.020090 0.010295
5.53659 10.56630 15.68013 -0.432916 0.429686 -0.383042
7.94189 10.19751 5.30637 0.354032 0.341718 -0.264461
10.61895 3.63963 14.23362 -0.001803 0.011958 0.026490
12.84974 3.27984 6.77736 2.312044 -2.319087 -0.851511
10.24778 1.27002 6.77736 -2.308413 2.311891 -0.857580
12.47926 0.89302 14.25086 -0.009974 -0.001011 0.025620
10.64265 3.65633 11.25944 -0.002694 0.008584 0.018689
12.84974 3.27984 9.71935 1.766762 -1.773072 0.177411
10.24778 1.27002 9.71935 -1.758861 1.751840 0.212927
12.46353 0.87709 11.26942 -0.014172 0.001516 0.024382
10.54385 3.57591 8.24836 1.822237 1.813440 0.161845
12.94816 3.17786 12.76956 0.005671 -0.004921 0.013326
10.15143 1.35910 12.76929 0.034928 -0.017395 0.021045
12.55367 0.97394 8.24836 -1.811488 -1.806768 0.167234
10.54385 3.57591 5.30637 -0.344052 -0.353010 -0.260223
12.87203 3.24932 15.85421 -0.001995 0.014814 0.030237
10.22937 1.28788 15.84108 0.020558 -0.018862 0.046626
12.55367 0.97394 5.30637 0.350784 0.351289 -0.258755
10.66218 8.24301 14.24297 0.279725 0.267385 0.222029
12.84974 7.89161 6.77736 2.308076 -2.310657 -0.855417
10.24778 5.88180 6.77736 -2.320207 2.310770 -0.846075
12.48251 5.49411 14.23079 0.053425 0.056237 0.030655
10.64043 8.28251 11.27560 0.038104 0.034499 0.059042
12.84974 7.89161 9.71935 1.718729 -1.732993 0.195359
10.24778 5.88180 9.71935 -1.775593 1.785465 0.220578
12.47054 5.48513 11.26122 0.010281 0.005727 0.019092
10.54385 8.18769 8.24836 1.810146 1.813381 0.187920
12.95534 7.79318 12.76084 -0.026311 0.042022 0.064980
10.16494 5.96112 12.73312 0.041705 -0.007289 -0.029492
12.55367 5.58572 8.24836 -1.809349 -1.798079 0.165427
10.54385 8.18769 5.30637 -0.345752 -0.348703 -0.265102
12.89981 7.85341 15.80634 -0.305145 0.250778 0.387310
10.26657 5.85329 15.86228 0.108867 -0.035492 0.109500
12.55367 5.58572 5.30637 0.353289 0.363768 -0.261052
10.61438 12.88284 14.23783 -0.000338 -0.014285 0.035069
12.84974 12.50339 6.77736 2.308742 -2.302405 -0.858261
10.24778 10.49358 6.77736 -2.312591 2.307404 -0.857400
12.48191 10.11754 14.28036 -0.296237 -0.326446 0.226727
10.63261 12.88471 11.26532 -0.002342 -0.001642 0.023605
12.84974 12.50339 9.71935 1.709673 -1.725793 0.165367
10.24778 10.49358 9.71935 -1.791854 1.727919 0.261814
12.46112 10.10555 11.26893 -0.025957 -0.033363 0.057864
10.54385 12.79947 8.24836 1.808896 1.790274 0.158689
12.94017 12.39958 12.77668 0.001317 -0.025387 0.039216
10.15286 10.57813 12.77525 0.070821 -0.022911 0.043362
12.55367 10.19751 8.24836 -1.826533 -1.829866 0.178036
10.54385 12.79947 5.30637 -0.346694 -0.364543 -0.263816
12.86352 12.48702 15.85127 0.008011 -0.042964 0.009806
10.23552 10.52864 15.80995 0.403255 -0.413144 0.418341
12.55367 10.19751 5.30637 0.350505 0.343031 -0.260896
6.97775 9.21612 17.52842 0.879798 -0.154169 0.763146
6.47732 9.40792 20.03310 -0.816385 0.424926 -3.052118
9.67654 8.98655 19.10135 -8.463068 -0.937010 -4.342642
5.22467 8.11513 19.89206 1.286801 -1.004270 -0.602964
7.15728 9.24061 21.65480 2.698234 -0.630958 -0.659478
5.84560 11.10586 19.73151 2.730678 -1.964320 -0.542971
10.49529 10.05640 19.18803 -8.364975 0.865463 -2.577706
10.07488 7.70292 19.39515 -5.796055 2.879326 -3.114061
4.83671 8.13518 18.91722 -0.739566 -0.212292 -1.710290
5.57616 7.10845 20.11559 0.268142 -0.272850 -0.055535
4.44364 8.29814 20.55663 -1.632965 0.598984 1.564422
7.55860 8.25853 21.83022 0.609633 -0.650655 0.106769
7.89375 9.99385 21.78590 1.152211 0.724103 0.551571
6.43582 9.36384 22.37270 -2.391775 0.554662 1.831020
5.09508 11.25746 20.36879 -3.398408 0.640883 3.005382
6.52558 11.87514 19.85032 1.900093 1.686534 0.566188
5.49945 11.23123 18.78506 -1.239043 0.031099 -3.206054
10.85327 10.16042 20.00428 4.908072 0.830499 11.003493
11.14540 9.84594 18.60009 9.092588 -1.547299 -7.450221
10.15143 11.00697 18.99512 -1.784920 2.121672 -1.145025
9.41921 6.93692 19.32939 -3.270522 -2.052546 -0.117992
10.73950 7.39643 18.82273 7.016902 -2.793948 -5.699025
10.41371 7.76027 20.23268 4.325900 -0.118131 10.436486
8.82304 8.86611 17.82678 0.965888 0.959883 3.070950
-----------------------------------------------------------------------------------
total drift: -0.002761 0.028589 0.174415
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2000.1711510676 eV
energy without entropy= -2000.2216325148 energy(sigma->0) = -2000.18797822
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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 %