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 23:52:02
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 0.002 0.165 0.591- 182 1.84 87 1.84 73 1.99 172 1.99 178 2.26 83 2.28 3 3.23 24 3.35
56 3.35 8 3.37 72 3.37
2 0.169 0.332 0.273- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.003 0.164 0.460- 83 1.86 178 1.88 77 1.98 176 1.98 79 2.20 174 2.22 5 3.16 1 3.23
22 3.45 54 3.45
4 0.169 0.332 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 0.002 0.165 0.332- 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 0.171 0.331 0.508- 96 1.84 77 1.85 82 1.96 99 2.00 92 2.11 73 2.13 4 2.87 8 2.87
27 3.46 11 3.47 35 3.47
7 0.002 0.165 0.214- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.170 0.332 0.623- 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 0.497 0.589- 198 1.83 103 1.85 89 1.99 188 1.99 99 2.24 194 2.26 11 3.20 8 3.35
56 3.37 16 3.37 64 3.39
10 0.169 0.665 0.273- 90 1.84 107 1.84 101 2.05 120 2.05 97 2.05 116 2.05 12 2.94
11 0.004 0.497 0.460- 99 1.86 194 1.87 93 1.97 192 1.98 95 2.19 190 2.23 13 3.16 9 3.20
14 3.46 54 3.47 6 3.47 62 3.47
12 0.169 0.665 0.392- 94 1.84 111 1.84 93 2.01 112 2.01 97 2.05 116 2.05 14 2.87 10 2.94
13 0.002 0.498 0.332- 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 0.170 0.663 0.508- 112 1.85 93 1.85 98 1.96 115 2.00 108 2.08 89 2.11 12 2.87 16 2.87
35 3.46 11 3.46 19 3.47 43 3.47
15 0.002 0.498 0.214- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.169 0.665 0.623- 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 0.001 0.831 0.590- 214 1.85 119 1.85 204 1.97 105 1.99 210 2.26 115 2.28 19 3.22 72 3.36
16 3.36 24 3.37 64 3.38
18 0.169 0.998 0.273- 75 1.84 106 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.003 0.830 0.460- 115 1.85 210 1.88 208 1.97 109 1.98 111 2.20 206 2.23 21 3.17 17 3.22
62 3.46 70 3.46 22 3.46 14 3.47
20 0.169 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 0.002 0.832 0.332- 212 1.84 113 1.84 111 2.05 206 2.05 107 2.05 202 2.05 23 2.94 19 3.17
22 0.169 0.998 0.507- 109 1.84 80 1.85 114 1.98 83 1.98 76 2.11 105 2.12 20 2.86 24 2.88
3 3.45 19 3.46 27 3.47
23 0.002 0.832 0.214- 216 1.84 117 1.84 107 2.05 202 2.05 21 2.94
24 0.168 0.998 0.623- 105 1.79 76 1.79 118 1.87 87 1.90 22 2.88 41 3.32 1 3.35 25 3.36
17 3.37
25 0.335 0.165 0.590- 86 1.84 135 1.85 121 1.98 76 1.98 82 2.25 131 2.27 27 3.22 8 3.36
48 3.36 24 3.36 32 3.37
26 0.502 0.332 0.273- 122 1.84 139 1.84 133 2.05 152 2.05 129 2.05 148 2.05 28 2.94
27 0.337 0.164 0.460- 131 1.85 82 1.88 125 1.97 80 1.98 127 2.20 78 2.23 29 3.16 25 3.22
6 3.46 30 3.46 46 3.47 22 3.47
28 0.502 0.332 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 0.336 0.165 0.332- 84 1.84 129 1.84 127 2.05 78 2.05 123 2.05 74 2.05 31 2.94 27 3.16
30 0.503 0.330 0.507- 144 1.85 125 1.85 130 1.97 147 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 0.336 0.165 0.214- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.502 0.331 0.623- 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 0.501 0.591- 102 1.86 151 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 0.502 0.665 0.273- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.338 0.498 0.461- 147 1.86 98 1.88 141 1.96 96 2.00 143 2.21 94 2.24 37 3.18 33 3.23
30 3.46 14 3.46 38 3.47 6 3.47
36 0.502 0.665 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 0.336 0.498 0.332- 145 1.84 100 1.84 94 2.05 143 2.05 90 2.05 139 2.05 39 2.94 35 3.18
38 0.503 0.664 0.511- 160 1.88 141 1.88 146 1.97 163 2.00 156 2.12 137 2.13 36 2.96 40 3.01
35 3.47 67 3.47
39 0.336 0.498 0.214- 149 1.84 104 1.84 90 2.05 139 2.05 37 2.94
40 0.500 0.667 0.633- 217 1.84 156 1.89 137 1.89 167 1.92 150 2.00 38 3.01 33 3.37 65 3.37
41 0.331 0.835 0.587- 167 1.78 118 1.88 153 2.00 108 2.00 114 2.18 163 2.26 43 3.16 24 3.32
48 3.38 16 3.38
42 0.502 0.998 0.273- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.337 0.830 0.460- 163 1.85 114 1.89 112 1.97 157 1.98 159 2.18 110 2.22 45 3.15 41 3.16
46 3.47 14 3.47
44 0.502 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 0.336 0.832 0.332- 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 0.504 0.997 0.508- 157 1.85 128 1.85 162 1.96 131 2.00 153 2.09 124 2.12 44 2.87 48 2.87
51 3.46 67 3.46 27 3.47 43 3.47
47 0.336 0.832 0.214- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.502 0.998 0.623- 153 1.79 124 1.79 166 1.89 135 1.90 46 2.87 65 3.35 25 3.36 49 3.37
41 3.38
49 0.669 0.164 0.590- 183 1.85 134 1.85 124 1.98 169 1.98 179 2.26 130 2.26 51 3.21 72 3.36
32 3.36 56 3.36 48 3.37
50 0.836 0.332 0.273- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.670 0.163 0.460- 179 1.86 130 1.87 128 1.97 173 1.98 175 2.20 126 2.23 53 3.17 49 3.21
46 3.46 70 3.46 54 3.46 30 3.47
52 0.836 0.332 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 0.669 0.165 0.332- 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 0.837 0.330 0.507- 192 1.85 173 1.85 178 1.96 195 1.99 188 2.11 169 2.12 52 2.86 56 2.87
3 3.45 51 3.46 11 3.47
55 0.669 0.165 0.214- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94
56 0.835 0.331 0.623- 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 0.672 0.495 0.588- 150 1.76 199 1.91 185 1.99 140 2.00 195 2.23 146 2.23 59 3.17 56 3.33
64 3.37 32 3.39
58 0.836 0.665 0.273- 186 1.84 203 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.670 0.498 0.460- 195 1.86 146 1.88 189 1.97 144 1.98 191 2.19 142 2.21 61 3.15 57 3.17
30 3.48 62 3.48
60 0.836 0.665 0.392- 190 1.84 207 1.84 208 2.02 189 2.02 193 2.05 212 2.05 62 2.88 58 2.94
61 0.669 0.498 0.332- 193 1.84 148 1.84 142 2.05 191 2.05 138 2.05 187 2.05 63 2.94 59 3.15
62 0.837 0.664 0.508- 208 1.85 189 1.85 194 1.97 211 1.99 185 2.09 204 2.12 60 2.88 64 2.89
19 3.46 67 3.46 11 3.47 59 3.48
63 0.669 0.498 0.214- 197 1.84 152 1.84 138 2.05 187 2.05 61 2.94
64 0.835 0.663 0.625- 185 1.79 204 1.81 215 1.91 198 1.91 62 2.89 57 3.37 17 3.38 9 3.39
65 3.40
65 0.665 0.829 0.591- 215 1.84 166 1.86 156 1.91 201 2.04 162 2.26 211 2.28 67 3.22 48 3.35
40 3.37 64 3.40 72 3.40
66 0.836 0.998 0.273- 171 1.84 202 1.84 184 2.05 213 2.05 180 2.05 209 2.05 68 2.94
67 0.669 0.829 0.461- 211 1.85 162 1.88 160 1.96 205 1.99 207 2.20 158 2.24 69 3.18 65 3.22
62 3.46 46 3.46 70 3.47 38 3.47
68 0.836 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 0.669 0.832 0.332- 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 0.836 0.996 0.508- 205 1.84 176 1.85 210 1.97 179 2.00 201 2.10 172 2.13 72 2.87 68 2.87
19 3.46 51 3.46 67 3.47
71 0.669 0.832 0.214- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.835 0.997 0.623- 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 0.102 0.264 0.575- 8 1.79 1 1.99 6 2.13
74 0.263 0.238 0.273- 2 1.84 31 2.05 29 2.05
75 0.075 0.092 0.273- 18 1.84 7 2.05 5 2.05
76 0.236 0.065 0.574- 24 1.79 25 1.98 22 2.11
77 0.103 0.265 0.454- 6 1.85 3 1.98 4 2.02
78 0.263 0.238 0.392- 4 1.84 29 2.05 27 2.23
79 0.075 0.092 0.392- 20 1.84 5 2.05 3 2.20
80 0.235 0.064 0.454- 22 1.85 27 1.98 20 2.01
81 0.096 0.259 0.332- 5 1.84 4 2.05 2 2.05
82 0.270 0.230 0.515- 27 1.88 6 1.96 25 2.25
83 0.068 0.099 0.515- 3 1.86 22 1.98 1 2.28
84 0.242 0.071 0.332- 29 1.84 20 2.05 18 2.05
85 0.096 0.259 0.214- 7 1.84 2 2.05
86 0.264 0.235 0.639- 25 1.84 8 1.91
87 0.073 0.094 0.639- 1 1.84 24 1.90
88 0.242 0.071 0.214- 31 1.84 18 2.05
89 0.102 0.597 0.574- 16 1.79 9 1.99 14 2.11
90 0.263 0.571 0.273- 10 1.84 39 2.05 37 2.05
91 0.075 0.426 0.273- 2 1.84 15 2.05 13 2.05
92 0.236 0.398 0.574- 8 1.78 33 2.04 6 2.11
93 0.103 0.598 0.454- 14 1.85 11 1.97 12 2.01
94 0.263 0.571 0.392- 12 1.84 37 2.05 35 2.24
95 0.075 0.426 0.392- 4 1.84 13 2.05 11 2.19
96 0.235 0.398 0.454- 6 1.84 35 2.00 4 2.02
97 0.096 0.592 0.332- 13 1.84 12 2.05 10 2.05
98 0.270 0.564 0.515- 35 1.88 14 1.96 33 2.28
99 0.069 0.432 0.515- 11 1.86 6 2.00 9 2.24
100 0.242 0.404 0.332- 37 1.84 4 2.05 2 2.05
101 0.096 0.592 0.214- 15 1.84 10 2.05
102 0.263 0.570 0.640- 33 1.86 16 1.89
103 0.074 0.426 0.639- 9 1.85 8 1.90
104 0.242 0.404 0.214- 39 1.84 2 2.05
105 0.101 0.931 0.574- 24 1.79 17 1.99 22 2.12
106 0.263 0.904 0.273- 18 1.84 47 2.05 45 2.05
107 0.075 0.759 0.273- 10 1.84 23 2.05 21 2.05
108 0.233 0.733 0.574- 16 1.79 41 2.00 14 2.08
109 0.103 0.932 0.454- 22 1.84 19 1.98 20 2.01
110 0.263 0.904 0.392- 20 1.84 45 2.05 43 2.22
111 0.075 0.759 0.392- 12 1.84 21 2.05 19 2.20
112 0.235 0.731 0.454- 14 1.85 43 1.97 12 2.01
113 0.096 0.926 0.332- 21 1.84 20 2.05 18 2.05
114 0.269 0.897 0.514- 43 1.89 22 1.98 41 2.18
115 0.068 0.765 0.515- 19 1.85 14 2.00 17 2.28
116 0.242 0.738 0.332- 45 1.84 12 2.05 10 2.05
117 0.096 0.926 0.214- 23 1.84 18 2.05
118 0.262 0.905 0.639- 24 1.87 41 1.88
119 0.073 0.760 0.639- 17 1.85 16 1.90
120 0.242 0.738 0.214- 47 1.84 10 2.05
121 0.435 0.264 0.574- 32 1.79 25 1.98 30 2.12
122 0.596 0.238 0.273- 26 1.84 55 2.05 53 2.05
123 0.408 0.092 0.273- 42 1.84 31 2.05 29 2.05
124 0.569 0.065 0.574- 48 1.79 49 1.98 46 2.12
125 0.436 0.265 0.454- 30 1.85 27 1.97 28 2.01
126 0.596 0.238 0.392- 28 1.84 53 2.05 51 2.23
127 0.408 0.092 0.392- 44 1.84 29 2.05 27 2.20
128 0.569 0.064 0.454- 46 1.85 51 1.97 44 2.01
129 0.430 0.259 0.332- 29 1.84 28 2.05 26 2.05
130 0.603 0.230 0.515- 51 1.87 30 1.97 49 2.26
131 0.402 0.099 0.515- 27 1.85 46 2.00 25 2.27
132 0.575 0.071 0.332- 53 1.84 44 2.05 42 2.05
133 0.430 0.259 0.214- 31 1.84 26 2.05
134 0.597 0.235 0.639- 49 1.85 32 1.91
135 0.407 0.094 0.639- 25 1.85 48 1.90
136 0.575 0.071 0.214- 55 1.84 42 2.05
137 0.434 0.597 0.578- 40 1.89 33 1.91 38 2.13
138 0.596 0.571 0.273- 34 1.84 63 2.05 61 2.05
139 0.408 0.426 0.273- 26 1.84 39 2.05 37 2.05
140 0.570 0.395 0.574- 32 1.78 57 2.00 30 2.08
141 0.437 0.599 0.456- 38 1.88 35 1.96 36 2.04
142 0.596 0.571 0.392- 36 1.84 61 2.05 59 2.21
143 0.408 0.426 0.392- 28 1.84 37 2.05 35 2.21
144 0.568 0.397 0.454- 30 1.85 59 1.98 28 2.01
145 0.430 0.592 0.332- 37 1.84 36 2.05 34 2.05
146 0.604 0.563 0.515- 59 1.88 38 1.97 57 2.23
147 0.402 0.432 0.515- 35 1.86 30 1.99 33 2.28
148 0.575 0.404 0.332- 61 1.84 28 2.05 26 2.05
149 0.430 0.592 0.214- 39 1.84 34 2.05
150 0.602 0.565 0.633- 57 1.76 40 2.00
151 0.407 0.425 0.640- 33 1.86 32 1.89
152 0.575 0.404 0.214- 63 1.84 26 2.05
153 0.434 0.934 0.574- 48 1.79 41 2.00 46 2.09
154 0.596 0.904 0.273- 42 1.84 71 2.05 69 2.05
155 0.408 0.759 0.273- 34 1.84 47 2.05 45 2.05
156 0.569 0.732 0.578- 40 1.89 65 1.91 38 2.12
157 0.436 0.932 0.454- 46 1.85 43 1.98 44 2.01
158 0.596 0.904 0.392- 44 1.84 69 2.05 67 2.24
159 0.408 0.759 0.392- 36 1.84 45 2.05 43 2.18
160 0.568 0.730 0.456- 38 1.88 67 1.96 36 2.04
161 0.430 0.926 0.332- 45 1.84 44 2.05 42 2.05
162 0.603 0.897 0.515- 67 1.88 46 1.96 65 2.26
163 0.401 0.766 0.515- 43 1.85 38 2.00 41 2.26
164 0.575 0.738 0.332- 69 1.84 36 2.05 34 2.05
165 0.430 0.926 0.214- 47 1.84 42 2.05
166 0.597 0.905 0.640- 65 1.86 48 1.89
167 0.401 0.765 0.633- 41 1.78 40 1.92
168 0.575 0.738 0.214- 71 1.84 34 2.05
169 0.768 0.264 0.574- 56 1.79 49 1.98 54 2.12
170 0.930 0.238 0.273- 50 1.84 7 2.05 5 2.05
171 0.742 0.092 0.273- 66 1.84 55 2.05 53 2.05
172 0.903 0.065 0.575- 72 1.79 1 1.99 70 2.13
173 0.770 0.265 0.454- 54 1.85 51 1.98 52 2.01
174 0.930 0.238 0.392- 52 1.84 5 2.05 3 2.22
175 0.742 0.092 0.392- 68 1.84 53 2.05 51 2.20
176 0.902 0.064 0.454- 70 1.85 3 1.98 68 2.02
177 0.763 0.259 0.332- 53 1.84 52 2.05 50 2.05
178 0.937 0.230 0.515- 3 1.88 54 1.96 1 2.26
179 0.735 0.098 0.515- 51 1.86 70 2.00 49 2.26
180 0.908 0.071 0.332- 5 1.84 68 2.05 66 2.05
181 0.763 0.259 0.214- 55 1.84 50 2.05
182 0.931 0.235 0.639- 1 1.84 56 1.91
183 0.740 0.093 0.639- 49 1.85 72 1.90
184 0.908 0.071 0.214- 7 1.84 66 2.05
185 0.772 0.596 0.574- 64 1.79 57 1.99 62 2.09
186 0.930 0.571 0.273- 58 1.84 15 2.05 13 2.05
187 0.742 0.426 0.273- 50 1.84 63 2.05 61 2.05
188 0.903 0.398 0.574- 56 1.79 9 1.99 54 2.11
189 0.770 0.599 0.455- 62 1.85 59 1.97 60 2.02
190 0.930 0.571 0.392- 60 1.84 13 2.05 11 2.23
191 0.742 0.426 0.392- 52 1.84 61 2.05 59 2.19
192 0.902 0.397 0.454- 54 1.85 11 1.98 52 2.01
193 0.763 0.592 0.332- 61 1.84 60 2.05 58 2.05
194 0.937 0.564 0.515- 11 1.87 62 1.97 9 2.26
195 0.736 0.431 0.513- 59 1.86 54 1.99 57 2.23
196 0.908 0.404 0.332- 13 1.84 52 2.05 50 2.05
197 0.763 0.592 0.214- 63 1.84 58 2.05
198 0.933 0.568 0.638- 9 1.83 64 1.91
199 0.743 0.424 0.640- 56 1.86 57 1.91
200 0.908 0.404 0.214- 15 1.84 50 2.05
201 0.768 0.931 0.574- 72 1.78 65 2.04 70 2.10
202 0.930 0.904 0.273- 66 1.84 23 2.05 21 2.05
203 0.742 0.759 0.273- 58 1.84 71 2.05 69 2.05
204 0.903 0.732 0.576- 64 1.81 17 1.97 62 2.12
205 0.769 0.932 0.454- 70 1.84 67 1.99 68 2.02
206 0.930 0.904 0.392- 68 1.84 21 2.05 19 2.23
207 0.742 0.759 0.392- 60 1.84 69 2.05 67 2.20
208 0.902 0.731 0.454- 62 1.85 19 1.97 60 2.02
209 0.763 0.926 0.332- 69 1.84 68 2.05 66 2.05
210 0.936 0.897 0.515- 19 1.88 70 1.97 17 2.26
211 0.735 0.765 0.515- 67 1.85 62 1.99 65 2.28
212 0.908 0.738 0.332- 21 1.84 60 2.05 58 2.05
213 0.763 0.926 0.214- 71 1.84 66 2.05
214 0.931 0.903 0.639- 17 1.85 72 1.91
215 0.741 0.761 0.638- 65 1.84 64 1.91
216 0.908 0.738 0.214- 23 1.84 58 2.05
217 0.503 0.664 0.707- 40 1.84
218 0.470 0.675 0.817- 221 1.77 220 1.81 222 1.84
219 0.678 0.649 0.781- 223 1.35 224 1.38
220 0.383 0.579 0.808- 227 1.04 225 1.05 226 1.09 218 1.81
221 0.510 0.666 0.884- 230 1.03 229 1.06 228 1.08 218 1.77
222 0.422 0.796 0.802- 231 1.00 233 1.02 232 1.04 218 1.84
223 0.737 0.727 0.780- 234 0.91 235 0.91 236 1.03 219 1.35
224 0.712 0.557 0.790- 239 0.91 238 0.94 237 1.01 219 1.38
225 0.359 0.579 0.767- 220 1.05
226 0.409 0.507 0.818- 220 1.09
227 0.323 0.590 0.833- 220 1.04
228 0.540 0.596 0.893- 221 1.08
229 0.561 0.722 0.891- 221 1.06
230 0.454 0.674 0.911- 221 1.03
231 0.363 0.805 0.825- 222 1.00
232 0.468 0.854 0.809- 222 1.04
233 0.402 0.804 0.762- 222 1.02
234 0.771 0.735 0.811- 223 0.91
235 0.778 0.714 0.753- 223 0.91
236 0.709 0.796 0.775- 223 1.03
237 0.665 0.500 0.791- 224 1.01
238 0.755 0.536 0.763- 224 0.94
239 0.745 0.560 0.822- 224 0.91
240 0.618 0.634 0.719-
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)
0.001973440 0.164962770 0.590580730
0.168944780 0.331543020 0.272992370
0.003211670 0.163904120 0.460141130
0.168944780 0.331543020 0.391774460
0.002278110 0.164876350 0.332383420
0.171222530 0.330900030 0.507509060
0.002278110 0.164876350 0.213601330
0.169687860 0.331744630 0.623334990
0.003232250 0.496772050 0.589354470
0.168944780 0.664876350 0.272992370
0.003707160 0.497017320 0.460094890
0.168944780 0.664876350 0.391774460
0.002278110 0.498209690 0.332383420
0.170058090 0.663474190 0.507540430
0.002278110 0.498209690 0.213601330
0.168672830 0.664873090 0.623382790
0.001428450 0.830968760 0.590334270
0.168944780 0.998209690 0.272992370
0.002946170 0.830231330 0.460394790
0.168944780 0.998209690 0.391774460
0.002278110 0.831543020 0.332383420
0.168793780 0.997906540 0.507314990
0.002278110 0.831543020 0.213601330
0.167979810 0.998488720 0.623438630
0.335160850 0.164551140 0.590008030
0.502278110 0.331543020 0.272992370
0.336903520 0.163806600 0.460151460
0.502278110 0.331543020 0.391774460
0.335611440 0.164876350 0.332383420
0.503387050 0.330435900 0.507496300
0.335611440 0.164876350 0.213601330
0.502367590 0.330792890 0.623360280
0.338394800 0.500612540 0.591221750
0.502278110 0.664876350 0.272992370
0.338101710 0.498305260 0.460788440
0.502278110 0.664876350 0.391774460
0.335611440 0.498209690 0.332383420
0.503444920 0.663696920 0.511226010
0.335611440 0.498209690 0.213601330
0.500076060 0.666549560 0.632617920
0.331281930 0.835462170 0.587058390
0.502278110 0.998209690 0.272992370
0.337115010 0.829876160 0.459555300
0.502278110 0.998209690 0.391774460
0.335611440 0.831543020 0.332383420
0.503532980 0.996824590 0.507515420
0.335611440 0.831543020 0.213601330
0.501611820 0.998117590 0.623479710
0.668964140 0.164297190 0.589940400
0.835611440 0.331543020 0.272992370
0.669998080 0.163422370 0.460199200
0.835611440 0.331543020 0.391774460
0.668944780 0.164876350 0.332383420
0.837178380 0.329772520 0.507267010
0.668944780 0.164876350 0.213601330
0.835450050 0.331014420 0.623299120
0.671550170 0.495496040 0.587527180
0.835611440 0.664876350 0.272992370
0.669979200 0.497720750 0.459592610
0.835611440 0.664876350 0.391774460
0.668944780 0.498209690 0.332383420
0.837121800 0.663960320 0.508180530
0.668944780 0.498209690 0.213601330
0.835205190 0.663130340 0.624945700
0.665218580 0.829336240 0.590520500
0.835611440 0.998209690 0.272992370
0.669119210 0.828837240 0.460604610
0.835611440 0.998209690 0.391774460
0.668944780 0.831543020 0.332383420
0.835897650 0.996257290 0.507542360
0.668944780 0.831543020 0.213601330
0.834723070 0.997487270 0.623265220
0.102181650 0.263908010 0.574694260
0.262978110 0.237509690 0.272992370
0.074911440 0.092243020 0.272992370
0.235600750 0.065325690 0.574180440
0.103345870 0.265305020 0.454394940
0.262978110 0.237509690 0.391774460
0.074911440 0.092243020 0.391774460
0.234740510 0.064208430 0.454137760
0.096311440 0.258909690 0.332383420
0.270364670 0.230312310 0.515008550
0.068226540 0.098665970 0.514778340
0.241578110 0.070843020 0.332383420
0.096311440 0.258909690 0.213601330
0.264117960 0.235326580 0.638921430
0.072972460 0.093833800 0.639477500
0.241578110 0.070843020 0.213601330
0.102274710 0.597084020 0.574314790
0.262978110 0.570843020 0.272992370
0.074911440 0.425576350 0.272992370
0.236466410 0.398412670 0.574497680
0.103232490 0.598320830 0.454007120
0.262978110 0.570843020 0.391774460
0.074911440 0.425576350 0.391774460
0.235490820 0.397570760 0.454217560
0.096311440 0.592243020 0.332383420
0.270378780 0.563946710 0.515233860
0.068639480 0.432046610 0.514863650
0.241578110 0.404176350 0.332383420
0.096311440 0.592243020 0.213601330
0.262593820 0.569671020 0.639572190
0.073894760 0.425784650 0.638926070
0.241578110 0.404176350 0.213601330
0.101193970 0.930966420 0.574278350
0.262978110 0.904176350 0.272992370
0.074911440 0.758909690 0.272992370
0.233043230 0.732510420 0.573580140
0.102614010 0.932169140 0.454081610
0.262978110 0.904176350 0.391774460
0.074911440 0.758909690 0.391774460
0.234988090 0.730648520 0.454160170
0.096311440 0.925576350 0.332383420
0.269474260 0.897346560 0.513933840
0.067630300 0.764918000 0.514684270
0.241578110 0.737509690 0.332383420
0.096311440 0.925576350 0.213601330
0.261585690 0.905197460 0.639335770
0.073299350 0.759821130 0.639299180
0.241578110 0.737509690 0.213601330
0.434886370 0.263536510 0.574469500
0.596311440 0.237509690 0.272992370
0.408244780 0.092243020 0.272992370
0.569499180 0.065091640 0.574488000
0.436211000 0.265264110 0.454041310
0.596311440 0.237509690 0.391774460
0.408244780 0.092243020 0.391774460
0.568674930 0.063748980 0.454038180
0.429644780 0.258909690 0.332383420
0.603223740 0.229643670 0.514589960
0.401823020 0.099026400 0.514526640
0.574911440 0.070843020 0.332383420
0.429644780 0.258909690 0.213601330
0.597344840 0.234903330 0.638954880
0.406520750 0.093605730 0.639019120
0.574911440 0.070843020 0.213601330
0.434486810 0.596822120 0.578328770
0.596311440 0.570843020 0.272992370
0.408244780 0.425576350 0.272992370
0.570154840 0.394997650 0.573652720
0.437240590 0.599196930 0.455754280
0.596311440 0.570843020 0.391774460
0.408244780 0.425576350 0.391774460
0.568369330 0.397346830 0.454168840
0.429644780 0.592243020 0.332383420
0.604016650 0.562976780 0.515156510
0.402232870 0.432177400 0.515261170
0.574911440 0.404176350 0.332383420
0.429644780 0.592243020 0.213601330
0.602127190 0.564627980 0.632622810
0.407354780 0.424691070 0.639671240
0.574911440 0.404176350 0.213601330
0.434358100 0.933546100 0.573536370
0.596311440 0.904176350 0.272992370
0.408244780 0.758909690 0.272992370
0.569353130 0.732240470 0.578202400
0.436392890 0.931994660 0.454119210
0.596311440 0.904176350 0.391774460
0.408244780 0.758909690 0.391774460
0.567901090 0.729813520 0.455782100
0.429644780 0.925576350 0.332383420
0.603018710 0.896646010 0.515080070
0.401195660 0.765640320 0.514637250
0.574911440 0.737509690 0.332383420
0.429644780 0.925576350 0.213601330
0.596535110 0.904680930 0.639737310
0.401351120 0.764589990 0.632526150
0.574911440 0.737509690 0.213601330
0.768446320 0.263538840 0.574078550
0.929644780 0.237509690 0.272992370
0.741578110 0.092243020 0.272992370
0.902855390 0.064850810 0.574754790
0.770262020 0.264597430 0.453985750
0.929644780 0.237509690 0.391774460
0.741578110 0.092243020 0.391774460
0.901786400 0.063761500 0.454387890
0.762978110 0.258909690 0.332383420
0.936945170 0.229948330 0.515032130
0.734766000 0.098499200 0.514953460
0.908244780 0.070843020 0.332383420
0.762978110 0.258909690 0.213601330
0.931219510 0.235359090 0.639449620
0.740310140 0.093413970 0.638951820
0.908244780 0.070843020 0.213601330
0.771695930 0.596255540 0.574242950
0.929644780 0.570843020 0.272992370
0.741578110 0.425576350 0.272992370
0.903102870 0.397688350 0.573979500
0.770013590 0.598939070 0.454521580
0.929644780 0.570843020 0.391774460
0.741578110 0.425576350 0.391774460
0.902376900 0.396771750 0.454049240
0.762978110 0.592243020 0.332383420
0.937446350 0.563575610 0.514590480
0.735778650 0.431149610 0.513380250
0.908244780 0.404176350 0.332383420
0.762978110 0.592243020 0.213601330
0.933025420 0.568300200 0.637825790
0.742905420 0.423658770 0.639819130
0.908244780 0.404176350 0.213601330
0.768170710 0.931228240 0.574299390
0.929644780 0.904176350 0.272992370
0.741578110 0.758909690 0.272992370
0.903152030 0.731714280 0.575630420
0.769497310 0.931634430 0.454217340
0.929644780 0.904176350 0.391774460
0.741578110 0.758909690 0.391774460
0.901686090 0.730786680 0.454287210
0.762978110 0.925576350 0.332383420
0.936412400 0.896544340 0.515203530
0.734877820 0.764807980 0.515160540
0.908244780 0.737509690 0.332383420
0.762978110 0.925576350 0.213601330
0.930822630 0.902879110 0.639246490
0.740988800 0.760885660 0.638164550
0.908244780 0.737509690 0.213601330
0.502728460 0.663752480 0.707068630
0.469583480 0.675034970 0.816673840
0.678324040 0.648940700 0.781294720
0.382792500 0.578620960 0.807708900
0.510330660 0.665694470 0.884299130
0.421632650 0.796005680 0.801845840
0.736688780 0.727248460 0.780299980
0.711751750 0.556607770 0.790149870
0.359133070 0.579296400 0.767366540
0.409151540 0.506617260 0.817790000
0.322917080 0.590351100 0.832529830
0.540383520 0.595696490 0.893117990
0.561360420 0.721714990 0.891405970
0.454040270 0.673829480 0.911029320
0.362942340 0.805017770 0.824912180
0.467731950 0.853656380 0.808916120
0.402167920 0.803652190 0.762396950
0.771137200 0.734719130 0.811183910
0.777952620 0.713605970 0.752648010
0.708559600 0.795655470 0.774987670
0.664904390 0.500250500 0.790907320
0.754626210 0.535629510 0.763249410
0.744770030 0.560285790 0.822078260
0.618321400 0.633575910 0.719226270
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
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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)
0.00197344 0.16496277 0.59058073
0.16894478 0.33154302 0.27299237
0.00321167 0.16390412 0.46014113
0.16894478 0.33154302 0.39177446
0.00227811 0.16487635 0.33238342
0.17122253 0.33090003 0.50750906
0.00227811 0.16487635 0.21360133
0.16968786 0.33174463 0.62333499
0.00323225 0.49677205 0.58935447
0.16894478 0.66487635 0.27299237
0.00370716 0.49701732 0.46009489
0.16894478 0.66487635 0.39177446
0.00227811 0.49820969 0.33238342
0.17005809 0.66347419 0.50754043
0.00227811 0.49820969 0.21360133
0.16867283 0.66487309 0.62338279
0.00142845 0.83096876 0.59033427
0.16894478 0.99820969 0.27299237
0.00294617 0.83023133 0.46039479
0.16894478 0.99820969 0.39177446
0.00227811 0.83154302 0.33238342
0.16879378 0.99790654 0.50731499
0.00227811 0.83154302 0.21360133
0.16797981 0.99848872 0.62343863
0.33516085 0.16455114 0.59000803
0.50227811 0.33154302 0.27299237
0.33690352 0.16380660 0.46015146
0.50227811 0.33154302 0.39177446
0.33561144 0.16487635 0.33238342
0.50338705 0.33043590 0.50749630
0.33561144 0.16487635 0.21360133
0.50236759 0.33079289 0.62336028
0.33839480 0.50061254 0.59122175
0.50227811 0.66487635 0.27299237
0.33810171 0.49830526 0.46078844
0.50227811 0.66487635 0.39177446
0.33561144 0.49820969 0.33238342
0.50344492 0.66369692 0.51122601
0.33561144 0.49820969 0.21360133
0.50007606 0.66654956 0.63261792
0.33128193 0.83546217 0.58705839
0.50227811 0.99820969 0.27299237
0.33711501 0.82987616 0.45955530
0.50227811 0.99820969 0.39177446
0.33561144 0.83154302 0.33238342
0.50353298 0.99682459 0.50751542
0.33561144 0.83154302 0.21360133
0.50161182 0.99811759 0.62347971
0.66896414 0.16429719 0.58994040
0.83561144 0.33154302 0.27299237
0.66999808 0.16342237 0.46019920
0.83561144 0.33154302 0.39177446
0.66894478 0.16487635 0.33238342
0.83717838 0.32977252 0.50726701
0.66894478 0.16487635 0.21360133
0.83545005 0.33101442 0.62329912
0.67155017 0.49549604 0.58752718
0.83561144 0.66487635 0.27299237
0.66997920 0.49772075 0.45959261
0.83561144 0.66487635 0.39177446
0.66894478 0.49820969 0.33238342
0.83712180 0.66396032 0.50818053
0.66894478 0.49820969 0.21360133
0.83520519 0.66313034 0.62494570
0.66521858 0.82933624 0.59052050
0.83561144 0.99820969 0.27299237
0.66911921 0.82883724 0.46060461
0.83561144 0.99820969 0.39177446
0.66894478 0.83154302 0.33238342
0.83589765 0.99625729 0.50754236
0.66894478 0.83154302 0.21360133
0.83472307 0.99748727 0.62326522
0.10218165 0.26390801 0.57469426
0.26297811 0.23750969 0.27299237
0.07491144 0.09224302 0.27299237
0.23560075 0.06532569 0.57418044
0.10334587 0.26530502 0.45439494
0.26297811 0.23750969 0.39177446
0.07491144 0.09224302 0.39177446
0.23474051 0.06420843 0.45413776
0.09631144 0.25890969 0.33238342
0.27036467 0.23031231 0.51500855
0.06822654 0.09866597 0.51477834
0.24157811 0.07084302 0.33238342
0.09631144 0.25890969 0.21360133
0.26411796 0.23532658 0.63892143
0.07297246 0.09383380 0.63947750
0.24157811 0.07084302 0.21360133
0.10227471 0.59708402 0.57431479
0.26297811 0.57084302 0.27299237
0.07491144 0.42557635 0.27299237
0.23646641 0.39841267 0.57449768
0.10323249 0.59832083 0.45400712
0.26297811 0.57084302 0.39177446
0.07491144 0.42557635 0.39177446
0.23549082 0.39757076 0.45421756
0.09631144 0.59224302 0.33238342
0.27037878 0.56394671 0.51523386
0.06863948 0.43204661 0.51486365
0.24157811 0.40417635 0.33238342
0.09631144 0.59224302 0.21360133
0.26259382 0.56967102 0.63957219
0.07389476 0.42578465 0.63892607
0.24157811 0.40417635 0.21360133
0.10119397 0.93096642 0.57427835
0.26297811 0.90417635 0.27299237
0.07491144 0.75890969 0.27299237
0.23304323 0.73251042 0.57358014
0.10261401 0.93216914 0.45408161
0.26297811 0.90417635 0.39177446
0.07491144 0.75890969 0.39177446
0.23498809 0.73064852 0.45416017
0.09631144 0.92557635 0.33238342
0.26947426 0.89734656 0.51393384
0.06763030 0.76491800 0.51468427
0.24157811 0.73750969 0.33238342
0.09631144 0.92557635 0.21360133
0.26158569 0.90519746 0.63933577
0.07329935 0.75982113 0.63929918
0.24157811 0.73750969 0.21360133
0.43488637 0.26353651 0.57446950
0.59631144 0.23750969 0.27299237
0.40824478 0.09224302 0.27299237
0.56949918 0.06509164 0.57448800
0.43621100 0.26526411 0.45404131
0.59631144 0.23750969 0.39177446
0.40824478 0.09224302 0.39177446
0.56867493 0.06374898 0.45403818
0.42964478 0.25890969 0.33238342
0.60322374 0.22964367 0.51458996
0.40182302 0.09902640 0.51452664
0.57491144 0.07084302 0.33238342
0.42964478 0.25890969 0.21360133
0.59734484 0.23490333 0.63895488
0.40652075 0.09360573 0.63901912
0.57491144 0.07084302 0.21360133
0.43448681 0.59682212 0.57832877
0.59631144 0.57084302 0.27299237
0.40824478 0.42557635 0.27299237
0.57015484 0.39499765 0.57365272
0.43724059 0.59919693 0.45575428
0.59631144 0.57084302 0.39177446
0.40824478 0.42557635 0.39177446
0.56836933 0.39734683 0.45416884
0.42964478 0.59224302 0.33238342
0.60401665 0.56297678 0.51515651
0.40223287 0.43217740 0.51526117
0.57491144 0.40417635 0.33238342
0.42964478 0.59224302 0.21360133
0.60212719 0.56462798 0.63262281
0.40735478 0.42469107 0.63967124
0.57491144 0.40417635 0.21360133
0.43435810 0.93354610 0.57353637
0.59631144 0.90417635 0.27299237
0.40824478 0.75890969 0.27299237
0.56935313 0.73224047 0.57820240
0.43639289 0.93199466 0.45411921
0.59631144 0.90417635 0.39177446
0.40824478 0.75890969 0.39177446
0.56790109 0.72981352 0.45578210
0.42964478 0.92557635 0.33238342
0.60301871 0.89664601 0.51508007
0.40119566 0.76564032 0.51463725
0.57491144 0.73750969 0.33238342
0.42964478 0.92557635 0.21360133
0.59653511 0.90468093 0.63973731
0.40135112 0.76458999 0.63252615
0.57491144 0.73750969 0.21360133
0.76844632 0.26353884 0.57407855
0.92964478 0.23750969 0.27299237
0.74157811 0.09224302 0.27299237
0.90285539 0.06485081 0.57475479
0.77026202 0.26459743 0.45398575
0.92964478 0.23750969 0.39177446
0.74157811 0.09224302 0.39177446
0.90178640 0.06376150 0.45438789
0.76297811 0.25890969 0.33238342
0.93694517 0.22994833 0.51503213
0.73476600 0.09849920 0.51495346
0.90824478 0.07084302 0.33238342
0.76297811 0.25890969 0.21360133
0.93121951 0.23535909 0.63944962
0.74031014 0.09341397 0.63895182
0.90824478 0.07084302 0.21360133
0.77169593 0.59625554 0.57424295
0.92964478 0.57084302 0.27299237
0.74157811 0.42557635 0.27299237
0.90310287 0.39768835 0.57397950
0.77001359 0.59893907 0.45452158
0.92964478 0.57084302 0.39177446
0.74157811 0.42557635 0.39177446
0.90237690 0.39677175 0.45404924
0.76297811 0.59224302 0.33238342
0.93744635 0.56357561 0.51459048
0.73577865 0.43114961 0.51338025
0.90824478 0.40417635 0.33238342
0.76297811 0.59224302 0.21360133
0.93302542 0.56830020 0.63782579
0.74290542 0.42365877 0.63981913
0.90824478 0.40417635 0.21360133
0.76817071 0.93122824 0.57429939
0.92964478 0.90417635 0.27299237
0.74157811 0.75890969 0.27299237
0.90315203 0.73171428 0.57563042
0.76949731 0.93163443 0.45421734
0.92964478 0.90417635 0.39177446
0.74157811 0.75890969 0.39177446
0.90168609 0.73078668 0.45428721
0.76297811 0.92557635 0.33238342
0.93641240 0.89654434 0.51520353
0.73487782 0.76480798 0.51516054
0.90824478 0.73750969 0.33238342
0.76297811 0.92557635 0.21360133
0.93082263 0.90287911 0.63924649
0.74098880 0.76088566 0.63816455
0.90824478 0.73750969 0.21360133
0.50272846 0.66375248 0.70706863
0.46958348 0.67503497 0.81667384
0.67832404 0.64894070 0.78129472
0.38279250 0.57862096 0.80770890
0.51033066 0.66569447 0.88429913
0.42163265 0.79600568 0.80184584
0.73668878 0.72724846 0.78029998
0.71175175 0.55660777 0.79014987
0.35913307 0.57929640 0.76736654
0.40915154 0.50661726 0.81779000
0.32291708 0.59035110 0.83252983
0.54038352 0.59569649 0.89311799
0.56136042 0.72171499 0.89140597
0.45404027 0.67382948 0.91102932
0.36294234 0.80501777 0.82491218
0.46773195 0.85365638 0.80891612
0.40216792 0.80365219 0.76239695
0.77113720 0.73471913 0.81118391
0.77795262 0.71360597 0.75264801
0.70855960 0.79565547 0.77498767
0.66490439 0.50025050 0.79090732
0.75462621 0.53562951 0.76324941
0.74477003 0.56028579 0.82207826
0.61832140 0.63357591 0.71922627
position of ions in cartesian coordinates (Angst):
0.02730321 2.28231601 14.62747990
2.33740847 4.58701041 6.76146410
0.04443455 2.26766923 11.39675710
2.33740847 4.58701041 9.70345415
0.03151843 2.28112036 8.23245925
2.36892192 4.57811442 12.56996410
0.03151843 2.28112036 5.29046920
2.34768924 4.58979975 15.43873610
0.04471928 6.87301021 14.59710794
2.33740847 9.19879036 6.76146410
0.05128982 6.87640361 11.39561183
2.33740847 9.19879036 9.70345415
0.03151843 6.89290045 8.23245925
2.35281149 9.17939100 12.57074107
0.03151843 6.89290045 5.29046920
2.33364595 9.19874526 15.43992001
0.01976309 11.49673532 14.62137559
2.33740847 13.81057045 6.76146410
0.04076126 11.48653273 11.40303974
2.33740847 13.81057045 9.70345415
0.03151843 11.50468041 8.23245925
2.33531934 13.80637627 12.56515738
0.03151843 11.50468041 5.29046920
2.32405778 13.81443093 15.44130305
4.63706431 2.27662097 14.61329529
6.94918843 4.58701041 6.76146410
4.66117475 2.26632001 11.39701296
6.94918843 4.58701041 9.70345415
4.64329838 2.28112036 8.23245925
6.96453099 4.57169302 12.56964806
4.64329838 2.28112036 5.29046920
6.95042641 4.57663210 15.43936248
4.68180711 6.92614470 14.64335666
6.94918843 9.19879036 6.76146410
4.67775211 6.89422270 11.41278965
6.94918843 9.19879036 9.70345415
4.64329838 6.89290045 8.23245925
6.96533164 9.18247255 12.66202537
4.64329838 6.89290045 5.29046920
6.91872232 9.22193979 15.66865534
4.58339814 11.55890318 14.54023872
6.94918843 13.81057045 6.76146410
4.66410078 11.48161883 11.38224729
6.94918843 13.81057045 9.70345415
4.64329838 11.50468041 8.23245925
6.96654998 13.79140712 12.57012162
4.64329838 11.50468041 5.29046920
6.93997008 13.80929622 15.44232052
9.25534632 2.27310748 14.61162023
11.56096838 4.58701041 6.76146410
9.26965124 2.26100405 11.39819538
11.56096838 4.58701041 9.70345415
9.25507847 2.28112036 8.23245925
11.58264753 4.56251494 12.56396901
9.25507847 2.28112036 5.29046920
11.55873549 4.57969705 15.43784767
9.29112493 6.85535618 14.55184969
11.56096838 9.19879036 6.76146410
9.26939002 6.88613580 11.38317138
11.56096838 9.19879036 9.70345415
9.25507847 6.89290045 8.23245925
11.58186472 9.18611677 12.58659504
9.25507847 6.89290045 5.29046920
11.55534777 9.17463372 15.47863010
9.20352523 11.47414885 14.62598812
11.56096838 13.81057045 6.76146410
9.25749177 11.46724502 11.40823656
11.56096838 13.81057045 9.70345415
9.25507847 11.50468041 8.23245925
11.56492819 13.78355833 12.57078887
9.25507847 11.50468041 5.29046920
11.54867748 13.80057553 15.43700804
1.41371787 3.65125705 14.23400444
3.63839156 3.28602731 6.76146410
1.03642524 1.27621354 6.76146410
3.25961648 0.90380313 14.22127817
1.42982525 3.67058516 11.25443570
3.63839156 3.28602731 9.70345415
1.03642524 1.27621354 9.70345415
3.24771477 0.88834546 11.24806587
1.33250152 3.58210359 8.23245925
3.74058713 3.18644912 12.75571117
0.94393738 1.36507724 12.75000933
3.34231529 0.98013727 8.23245925
1.33250152 3.58210359 5.29046920
3.65416178 3.25582325 15.82478042
1.00959879 1.29822253 15.83855314
3.34231529 0.98013727 5.29046920
1.41500539 8.26086043 14.22460575
3.63839156 7.89780727 6.76146410
1.03642524 5.88799350 6.76146410
3.27159318 5.51217475 14.22913556
1.42825660 8.27797211 11.24483019
3.63839156 7.89780727 9.70345415
1.03642524 5.88799350 9.70345415
3.25809556 5.50052664 11.25004236
1.33250152 8.19388354 8.23245925
3.74078235 7.80239447 12.76129164
0.94965054 5.97751175 12.75212229
3.34231529 5.59191722 8.23245925
1.33250152 8.19388354 5.29046920
3.63307478 7.88159225 15.84089842
1.02235913 5.89087540 15.82489534
3.34231529 5.59191722 5.29046920
1.40005298 12.88023695 14.22370320
3.63839156 12.50958722 6.76146410
1.03642524 10.49977359 6.76146410
3.22423232 10.13453071 14.20640996
1.41969972 12.89687699 11.24667515
3.63839156 12.50958722 9.70345415
1.03642524 10.49977359 9.70345415
3.25114012 10.10877069 11.24862092
1.33250152 12.80566350 8.23245925
3.72826801 12.41509476 12.72909279
0.93568819 10.58290060 12.74767941
3.34231529 10.20369731 8.23245925
1.33250152 12.80566350 5.29046920
3.61912696 12.52371463 15.83504278
1.01412143 10.51238367 15.83413652
3.34231529 10.20369731 5.29046920
6.01680079 3.64611722 14.22843760
8.25017152 3.28602731 6.76146410
5.64820533 1.27621354 6.76146410
7.87921479 0.90056497 14.22889580
6.03512750 3.67001915 11.24567700
8.25017152 3.28602731 9.70345415
5.64820533 1.27621354 9.70345415
7.86781101 0.88198881 11.24559948
5.94428161 3.58210359 8.23245925
8.34580554 3.17719825 12.74534355
5.55935810 1.37006391 12.74377524
7.95409524 0.98013727 8.23245925
5.94428161 3.58210359 5.29046920
8.26446896 3.24996744 15.82560891
5.62435279 1.29506710 15.82720000
7.95409524 0.98013727 5.29046920
6.01127274 8.25723695 14.32402384
8.25017152 7.89780727 6.76146410
5.64820533 5.88799350 6.76146410
7.88828606 5.46492679 14.20820762
6.04937222 8.29009325 11.28810378
8.25017152 7.89780727 9.70345415
5.64820533 5.88799350 9.70345415
7.86358293 5.49742849 11.24883566
5.94428161 8.19388354 8.23245925
8.35677572 7.78897516 12.75937583
5.56502852 5.97932127 12.76196805
7.95409524 5.59191722 8.23245925
5.94428161 8.19388354 5.29046920
8.33063440 7.81182008 15.66877645
5.63589188 5.87574535 15.84335169
7.95409524 5.59191722 5.29046920
6.00949200 12.91592770 14.20532587
8.25017152 12.50958722 6.76146410
5.64820533 10.49977359 6.76146410
7.87719413 10.13079586 14.32089392
6.03764401 12.89446300 11.24760643
8.25017152 12.50958722 9.70345415
5.64820533 10.49977359 9.70345415
7.85710467 10.09721819 11.28879282
5.94428161 12.80566350 8.23245925
8.34296888 12.40540241 12.75748257
5.55067836 10.59289414 12.74651482
7.95409524 10.20369731 8.23245925
5.94428161 12.80566350 5.29046920
8.25326607 12.51656826 15.84498810
5.55282920 10.57836247 15.66638238
7.95409524 10.20369731 5.29046920
10.63171611 3.64614945 14.21875456
12.86195161 3.28602731 6.76146410
10.25998529 1.27621354 6.76146410
12.49131129 0.89723301 14.23550365
10.65683694 3.66079541 11.24430090
12.86195161 3.28602731 9.70345415
10.25998529 1.27621354 9.70345415
12.47652145 0.88216203 11.25426108
10.55606156 3.58210359 8.23245925
12.96295499 3.18141333 12.75629519
10.16573743 1.36276992 12.75434670
12.56587533 0.98013727 8.23245925
10.55606156 3.58210359 5.29046920
12.88373854 3.25627303 15.83786261
10.24244249 1.29241404 15.82553312
12.56587533 0.98013727 5.29046920
10.67667557 8.24939812 14.22282642
12.86195161 7.89780727 6.76146410
10.25998529 5.88799350 6.76146410
12.49473526 5.50215354 14.21630130
10.65339982 8.28652567 11.25757231
12.86195161 7.89780727 9.70345415
10.25998529 5.88799350 9.70345415
12.48469122 5.48947206 11.24587341
10.55606156 8.19388354 8.23245925
12.96988898 7.79726018 12.74535643
10.17974779 5.96510145 12.71538150
12.56587533 5.59191722 8.23245925
10.55606156 8.19388354 5.29046920
12.90872391 7.86262649 15.79764365
10.27834907 5.86146313 15.84701462
12.56587533 5.59191722 5.29046920
10.62790295 12.88385932 14.22422432
12.86195161 12.50958722 6.76146410
10.25998529 10.49977359 6.76146410
12.49541541 10.12351585 14.25719122
10.64625691 12.88947909 11.25003691
12.86195161 12.50958722 9.70345415
10.25998529 10.49977359 9.70345415
12.47513363 10.11068219 11.25176745
10.55606156 12.80566350 8.23245925
12.95558393 12.40399577 12.76054042
10.16728450 10.58137844 12.75947565
12.56587533 10.20369731 8.23245925
10.55606156 12.80566350 5.29046920
12.87824757 12.49163947 15.83283149
10.25183198 10.52711181 15.80603405
12.56587533 10.20369731 5.29046920
6.95541917 9.18324124 17.51264755
6.49684710 9.33933832 20.22734500
9.38484372 8.97831522 19.35107637
5.29606439 8.00541771 20.00530173
7.06059819 9.21010933 21.90228548
5.83343107 11.01300922 19.86008569
10.19233975 10.06172971 19.32643869
9.84732746 7.70085774 19.57040037
4.96872813 8.01476265 19.00610377
5.66075067 7.00922204 20.25499001
4.46766759 8.16770819 20.62006553
7.47638973 8.24166348 22.12071065
7.76661227 9.98517227 22.07830741
6.28180151 9.32265996 22.56433776
5.02143067 11.13769455 20.43139188
6.47123056 11.81062626 20.03520210
5.56412991 11.11880129 18.88301716
10.66894535 10.16508897 20.09137064
10.76323900 9.87298122 18.64155581
9.80316298 11.00816395 19.19486361
9.19917830 6.92113575 19.58916087
10.44051019 7.41061638 18.90413086
10.30414659 7.75174440 20.36120146
8.55468680 8.76573813 17.81376749
--------------------------------------------------------------------------------------------------------
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 809773. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 40164. 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 2369
Maximum index for augmentation-charges 1768 (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) : 0.2464961E+05 (-0.7828302E+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 = 617088.54844904
-Hartree energ DENC = -777997.56628747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8569.89261599
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.00365145
eigenvalues EBANDS = -6059.26017299
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24649.61094399 eV
energy without entropy = 24649.61459545 energy(sigma->0) = 24649.61216114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2415
total energy-change (2. order) :-0.2230072E+05 (-0.2124186E+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 = 617088.54844904
-Hartree energ DENC = -777997.56628747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8569.89261599
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = 0.03143073
eigenvalues EBANDS = -28360.01608516
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2348.89011402 eV
energy without entropy = 2348.85868328 energy(sigma->0) = 2348.87963710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2583
total energy-change (2. order) :-0.4507857E+04 (-0.4459797E+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 = 617088.54844904
-Hartree energ DENC = -777997.56628747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8569.89261599
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -32867.78489394
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2158.96654446 eV
energy without entropy = -2158.91012550 energy(sigma->0) = -2158.94773814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4474078E+03 (-0.4466265E+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 = 617088.54844904
-Hartree energ DENC = -777997.56628747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8569.89261599
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -33315.19267567
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2606.37432619 eV
energy without entropy = -2606.31790723 energy(sigma->0) = -2606.35551987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) :-0.5694993E+02 (-0.5693586E+02)
number of electron 1778.9999867 magnetization
augmentation part 362.0754237 magnetization
Broyden mixing:
rms(total) = 0.19118E+02 rms(broyden)= 0.19114E+02
rms(prec ) = 0.19935E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -777997.56628747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8569.89261599
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -33372.14260798
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2663.32425850 eV
energy without entropy = -2663.26783954 energy(sigma->0) = -2663.30545218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3042
total energy-change (2. order) : 0.6200319E+03 (-0.4398820E+03)
number of electron 1778.9999741 magnetization
augmentation part 377.8610512 magnetization
Broyden mixing:
rms(total) = 0.87716E+01 rms(broyden)= 0.87616E+01
rms(prec ) = 0.91551E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7663
0.7663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -778254.08205761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8648.73035949
PAW double counting = 164454.98177504 -163560.41388586
entropy T*S EENTRO = 0.07638730
eigenvalues EBANDS = -32306.41540155
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2043.29233339 eV
energy without entropy = -2043.36872069 energy(sigma->0) = -2043.31779582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) : 0.1245020E+02 (-0.1188929E+03)
number of electron 1778.9999841 magnetization
augmentation part 345.2521572 magnetization
Broyden mixing:
rms(total) = 0.52732E+01 rms(broyden)= 0.52715E+01
rms(prec ) = 0.54504E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1108
1.6148 0.6068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -778965.17545261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8626.22555963
PAW double counting = 175144.94107691 -174212.76114284
entropy T*S EENTRO = -0.05611436
eigenvalues EBANDS = -31597.84654758
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2030.84213105 eV
energy without entropy = -2030.78601669 energy(sigma->0) = -2030.82342626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.2886292E+02 (-0.2129803E+02)
number of electron 1778.9999811 magnetization
augmentation part 353.0987262 magnetization
Broyden mixing:
rms(total) = 0.23288E+01 rms(broyden)= 0.23276E+01
rms(prec ) = 0.24322E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2229
2.1489 0.9888 0.5309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -779162.19548177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8621.90657028
PAW double counting = 191136.31127889 -190080.29636077
entropy T*S EENTRO = 0.03958056
eigenvalues EBANDS = -31491.57528762
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001.97921062 eV
energy without entropy = -2002.01879117 energy(sigma->0) = -2001.99240413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.4058320E+00 (-0.5631766E+01)
number of electron 1778.9999808 magnetization
augmentation part 349.1987471 magnetization
Broyden mixing:
rms(total) = 0.13664E+01 rms(broyden)= 0.13654E+01
rms(prec ) = 0.14690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0796
2.0844 1.1667 0.5335 0.5335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -779434.87534983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8624.94824046
PAW double counting = 200221.45773613 -199028.93528625
entropy T*S EENTRO = -0.02374188
eigenvalues EBANDS = -31358.78713108
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.38504266 eV
energy without entropy = -2002.36130078 energy(sigma->0) = -2002.37712870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1971063E+01 (-0.1623920E+01)
number of electron 1778.9999823 magnetization
augmentation part 347.0403814 magnetization
Broyden mixing:
rms(total) = 0.63765E+00 rms(broyden)= 0.63635E+00
rms(prec ) = 0.67437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1120
2.1866 1.3854 0.9172 0.5211 0.5499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -779751.51794069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8628.51794417
PAW double counting = 200778.12050602 -199539.17513404
entropy T*S EENTRO = 0.03878166
eigenvalues EBANDS = -31090.22862643
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.41397951 eV
energy without entropy = -2000.45276118 energy(sigma->0) = -2000.42690673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2253327E+00 (-0.2965107E+00)
number of electron 1778.9999815 magnetization
augmentation part 346.9109804 magnetization
Broyden mixing:
rms(total) = 0.50054E+00 rms(broyden)= 0.49907E+00
rms(prec ) = 0.56342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1381
2.4994 1.8233 1.0189 0.5477 0.5477 0.3913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -779951.10103630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8633.65840847
PAW double counting = 201933.75561513 -200635.24319999
entropy T*S EENTRO = -0.03534675
eigenvalues EBANDS = -30955.50424254
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.63931218 eV
energy without entropy = -2000.60396543 energy(sigma->0) = -2000.62752993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) : 0.2722945E+00 (-0.3940853E+00)
number of electron 1778.9999825 magnetization
augmentation part 346.3140560 magnetization
Broyden mixing:
rms(total) = 0.29708E+00 rms(broyden)= 0.29442E+00
rms(prec ) = 0.33853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0616
2.5484 1.8695 0.9456 0.6023 0.6023 0.5227 0.3404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -780223.12308269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.47883322
PAW double counting = 202930.18020563 -201578.62640848
entropy T*S EENTRO = 0.05115283
eigenvalues EBANDS = -30741.15820795
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.36701764 eV
energy without entropy = -2000.41817047 energy(sigma->0) = -2000.38406859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1353691E+00 (-0.7357847E-01)
number of electron 1778.9999821 magnetization
augmentation part 346.2916315 magnetization
Broyden mixing:
rms(total) = 0.21293E+00 rms(broyden)= 0.21153E+00
rms(prec ) = 0.24664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0339
2.6484 1.6701 1.0162 0.7705 0.7705 0.5510 0.5510 0.2933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -780238.76700066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.89977674
PAW double counting = 203044.15462578 -201684.79691912
entropy T*S EENTRO = 0.04831157
eigenvalues EBANDS = -30733.60093262
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.23164850 eV
energy without entropy = -2000.27996007 energy(sigma->0) = -2000.24775236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.3361035E-02 (-0.1231584E+00)
number of electron 1778.9999821 magnetization
augmentation part 346.2988699 magnetization
Broyden mixing:
rms(total) = 0.19177E+00 rms(broyden)= 0.19001E+00
rms(prec ) = 0.22870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0033
2.7283 1.4734 1.4734 0.7384 0.7384 0.6345 0.4891 0.4891 0.2649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -780294.07550257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.90373091
PAW double counting = 203220.78932847 -201858.12102492
entropy T*S EENTRO = 0.05328533
eigenvalues EBANDS = -30681.61531656
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.23500954 eV
energy without entropy = -2000.28829486 energy(sigma->0) = -2000.25277131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.4680065E-01 (-0.6637103E-02)
number of electron 1778.9999820 magnetization
augmentation part 346.3771560 magnetization
Broyden mixing:
rms(total) = 0.81696E-01 rms(broyden)= 0.81484E-01
rms(prec ) = 0.10006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0636
2.6646 1.8238 1.8238 1.0063 0.7144 0.7144 0.5394 0.5391 0.5391 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -780326.69881720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.88149169
PAW double counting = 203307.53556155 -201942.19751937
entropy T*S EENTRO = 0.03849649
eigenvalues EBANDS = -30651.57791184
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.18820889 eV
energy without entropy = -2000.22670537 energy(sigma->0) = -2000.20104105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2399662E-02 (-0.1257890E-01)
number of electron 1778.9999820 magnetization
augmentation part 346.3146149 magnetization
Broyden mixing:
rms(total) = 0.95974E-01 rms(broyden)= 0.95002E-01
rms(prec ) = 0.11681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0509
2.7480 2.1145 1.7361 0.9743 0.7948 0.7948 0.5426 0.5426 0.5197 0.5197
0.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -780406.80519818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.18570733
PAW double counting = 203203.93456537 -201834.06330263
entropy T*S EENTRO = 0.04204918
eigenvalues EBANDS = -30576.31012010
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.18580922 eV
energy without entropy = -2000.22785840 energy(sigma->0) = -2000.19982562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.7845691E-02 (-0.2460332E-02)
number of electron 1778.9999820 magnetization
augmentation part 346.2904609 magnetization
Broyden mixing:
rms(total) = 0.27931E-01 rms(broyden)= 0.27605E-01
rms(prec ) = 0.39904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0653
2.6583 2.6583 1.3314 1.3314 0.8513 0.8513 0.5616 0.5616 0.5663 0.5695
0.5695 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -780457.90473683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.39752774
PAW double counting = 203194.53326201 -201822.33095044
entropy T*S EENTRO = 0.03698361
eigenvalues EBANDS = -30527.74053941
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.17796353 eV
energy without entropy = -2000.21494714 energy(sigma->0) = -2000.19029140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1182169E-02 (-0.9529541E-03)
number of electron 1778.9999820 magnetization
augmentation part 346.2433437 magnetization
Broyden mixing:
rms(total) = 0.19164E-01 rms(broyden)= 0.19109E-01
rms(prec ) = 0.28849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0892
2.8577 2.6656 1.5253 1.5253 0.8337 0.8337 0.8786 0.5570 0.5570 0.5637
0.5637 0.5250 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -780507.64735035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.55758247
PAW double counting = 203140.50735621 -201767.34585256
entropy T*S EENTRO = 0.03683592
eigenvalues EBANDS = -30479.11820720
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.17914570 eV
energy without entropy = -2000.21598162 energy(sigma->0) = -2000.19142434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.3852625E-02 (-0.5729118E-03)
number of electron 1778.9999820 magnetization
augmentation part 346.2429891 magnetization
Broyden mixing:
rms(total) = 0.37441E-01 rms(broyden)= 0.37206E-01
rms(prec ) = 0.46051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
3.4087 2.5612 1.8024 1.8024 1.0441 0.8109 0.8109 0.6026 0.6026 0.5404
0.5404 0.5520 0.5116 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -780559.84158979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.70083590
PAW double counting = 203143.52335235 -201769.90066351
entropy T*S EENTRO = 0.03728950
eigenvalues EBANDS = -30427.53271257
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.18299833 eV
energy without entropy = -2000.22028783 energy(sigma->0) = -2000.19542816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2877
total energy-change (2. order) :-0.3963659E-02 (-0.3923244E-03)
number of electron 1778.9999820 magnetization
augmentation part 346.2599963 magnetization
Broyden mixing:
rms(total) = 0.21284E-01 rms(broyden)= 0.21270E-01
rms(prec ) = 0.25976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1831
4.1233 2.8019 2.0338 1.6103 0.8601 0.8601 0.9142 0.9142 0.2728 0.5585
0.5585 0.6132 0.5656 0.5656 0.4944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -780605.46982759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.74556273
PAW double counting = 203142.12471165 -201769.03076134
entropy T*S EENTRO = 0.03703604
eigenvalues EBANDS = -30381.42417328
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.18696199 eV
energy without entropy = -2000.22399802 energy(sigma->0) = -2000.19930733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2913
total energy-change (2. order) :-0.3039496E-02 (-0.2395226E-03)
number of electron 1778.9999820 magnetization
augmentation part 346.2601761 magnetization
Broyden mixing:
rms(total) = 0.72842E-02 rms(broyden)= 0.69846E-02
rms(prec ) = 0.94481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2244
4.8921 2.7933 2.1201 1.3613 1.2218 1.2218 0.8111 0.8111 0.2728 0.5603
0.5603 0.7005 0.6269 0.6269 0.5297 0.4813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -780629.10611123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.70033344
PAW double counting = 203122.06573864 -201749.88856092
entropy T*S EENTRO = 0.03702721
eigenvalues EBANDS = -30356.82891842
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.19000148 eV
energy without entropy = -2000.22702869 energy(sigma->0) = -2000.20234389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2931
total energy-change (2. order) :-0.2506758E-02 (-0.7164028E-04)
number of electron 1778.9999820 magnetization
augmentation part 346.2650961 magnetization
Broyden mixing:
rms(total) = 0.56449E-02 rms(broyden)= 0.56386E-02
rms(prec ) = 0.72700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
5.5221 2.8535 2.1935 1.6085 1.6085 1.0457 0.8465 0.8465 0.2728 0.7558
0.7558 0.5563 0.5563 0.5812 0.5812 0.5437 0.4779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -780641.35494449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.67700275
PAW double counting = 203126.37778210 -201754.53451033
entropy T*S EENTRO = 0.03698191
eigenvalues EBANDS = -30344.22530998
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.19250824 eV
energy without entropy = -2000.22949015 energy(sigma->0) = -2000.20483554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.2750205E-02 (-0.3243145E-04)
number of electron 1778.9999820 magnetization
augmentation part 346.2663272 magnetization
Broyden mixing:
rms(total) = 0.61067E-02 rms(broyden)= 0.60981E-02
rms(prec ) = 0.76535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3211
6.2174 2.9358 2.3759 1.9220 1.2268 1.2268 1.0122 1.0122 0.8396 0.8396
0.2728 0.5618 0.5618 0.5877 0.5877 0.5829 0.5422 0.4751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -780648.51231249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.66003583
PAW double counting = 203128.57312131 -201757.07124027
entropy T*S EENTRO = 0.03703128
eigenvalues EBANDS = -30336.71238391
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.19525844 eV
energy without entropy = -2000.23228972 energy(sigma->0) = -2000.20760220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.2410984E-02 (-0.2001385E-04)
number of electron 1778.9999820 magnetization
augmentation part 346.2614684 magnetization
Broyden mixing:
rms(total) = 0.50800E-02 rms(broyden)= 0.50019E-02
rms(prec ) = 0.62381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3571
6.8635 3.0052 2.6680 1.9806 1.3921 1.3921 1.0713 0.9556 0.8351 0.8351
0.2728 0.5633 0.5633 0.6542 0.5746 0.5746 0.5689 0.5429 0.4717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -780653.29522287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.66647656
PAW double counting = 203130.54130636 -201759.05191777
entropy T*S EENTRO = 0.03699139
eigenvalues EBANDS = -30331.92579290
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.19766943 eV
energy without entropy = -2000.23466081 energy(sigma->0) = -2000.20999989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) :-0.1590751E-02 (-0.9493024E-05)
number of electron 1778.9999820 magnetization
augmentation part 346.2626476 magnetization
Broyden mixing:
rms(total) = 0.18116E-02 rms(broyden)= 0.17970E-02
rms(prec ) = 0.23083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3572
7.1377 3.1065 2.7745 2.0119 1.3934 1.3934 1.2017 0.8480 0.8480 0.8472
0.8472 0.2728 0.5624 0.5624 0.6312 0.5838 0.5838 0.5338 0.5338 0.4713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -780654.99135421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.67026457
PAW double counting = 203132.70386489 -201761.12817931
entropy T*S EENTRO = 0.03700873
eigenvalues EBANDS = -30330.32135466
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.19926018 eV
energy without entropy = -2000.23626891 energy(sigma->0) = -2000.21159642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2220
total energy-change (2. order) :-0.1019343E-02 (-0.5484354E-05)
number of electron 1778.9999820 magnetization
augmentation part 346.2631715 magnetization
Broyden mixing:
rms(total) = 0.10423E-02 rms(broyden)= 0.10365E-02
rms(prec ) = 0.14446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3862
7.3193 3.4639 2.7512 2.1783 1.7036 1.3027 1.3027 0.8466 0.8466 0.9429
0.9429 0.2728 0.7368 0.5628 0.5628 0.6388 0.5982 0.5982 0.4712 0.5339
0.5339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -780655.51037713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.66789728
PAW double counting = 203133.21474013 -201761.57718807
entropy T*S EENTRO = 0.03699293
eigenvalues EBANDS = -30329.86283447
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.20027952 eV
energy without entropy = -2000.23727246 energy(sigma->0) = -2000.21261050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) :-0.1036229E-02 (-0.6553076E-05)
number of electron 1778.9999820 magnetization
augmentation part 346.2628643 magnetization
Broyden mixing:
rms(total) = 0.81624E-03 rms(broyden)= 0.81484E-03
rms(prec ) = 0.10305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4408
7.5674 4.4047 2.6543 2.6543 1.9011 1.3468 1.3468 1.1268 0.8461 0.8461
0.8522 0.8522 0.2728 0.5623 0.5623 0.5849 0.5849 0.5972 0.5972 0.5524
0.5138 0.4706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -780655.65856617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.66210633
PAW double counting = 203132.37689831 -201760.68469943
entropy T*S EENTRO = 0.03698223
eigenvalues EBANDS = -30329.76452681
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.20131575 eV
energy without entropy = -2000.23829798 energy(sigma->0) = -2000.21364316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.4274829E-03 (-0.2480281E-05)
number of electron 1778.9999820 magnetization
augmentation part 346.2628469 magnetization
Broyden mixing:
rms(total) = 0.52843E-03 rms(broyden)= 0.52610E-03
rms(prec ) = 0.64361E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
7.9068 5.2259 2.7414 2.7207 1.9941 1.3546 1.2092 1.2092 0.8604 0.8604
0.8991 0.8153 0.8153 0.2728 0.5631 0.5631 0.5849 0.5849 0.6067 0.6067
0.5410 0.4696 0.4858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -780655.70552151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.66033740
PAW double counting = 203131.57320371 -201759.85618546
entropy T*S EENTRO = 0.03699439
eigenvalues EBANDS = -30329.74106157
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.20174324 eV
energy without entropy = -2000.23873763 energy(sigma->0) = -2000.21407470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1552186E-03 (-0.8774966E-06)
number of electron 1778.9999820 magnetization
augmentation part 346.2625795 magnetization
Broyden mixing:
rms(total) = 0.67102E-03 rms(broyden)= 0.66757E-03
rms(prec ) = 0.81930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4825
8.1684 5.5018 2.8217 2.6481 2.0712 1.5158 1.2189 1.2189 1.0330 0.9182
0.9182 0.8358 0.8358 0.2728 0.5621 0.5621 0.6520 0.6520 0.5708 0.5708
0.5402 0.5402 0.4714 0.4804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -780655.89086077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.66256109
PAW double counting = 203131.59572432 -201759.85761970
entropy T*S EENTRO = 0.03699283
eigenvalues EBANDS = -30329.57918603
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.20189845 eV
energy without entropy = -2000.23889129 energy(sigma->0) = -2000.21422940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.7153983E-04 (-0.4324336E-06)
number of electron 1778.9999820 magnetization
augmentation part 346.2627027 magnetization
Broyden mixing:
rms(total) = 0.24760E-03 rms(broyden)= 0.24544E-03
rms(prec ) = 0.31852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4954
8.3744 5.7200 2.8126 2.7468 2.0596 1.8618 1.2812 1.2812 0.9635 0.9635
0.8481 0.8481 0.9589 0.2728 0.5624 0.5624 0.6897 0.6897 0.6774 0.5818
0.5818 0.5480 0.5480 0.4704 0.4808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -780655.99180256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.66367185
PAW double counting = 203131.57929148 -201759.84713812
entropy T*S EENTRO = 0.03699723
eigenvalues EBANDS = -30329.47347969
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.20196999 eV
energy without entropy = -2000.23896722 energy(sigma->0) = -2000.21430240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1662
total energy-change (2. order) :-0.5859250E-04 (-0.5049864E-06)
number of electron 1778.9999820 magnetization
augmentation part 346.2626819 magnetization
Broyden mixing:
rms(total) = 0.26457E-03 rms(broyden)= 0.26167E-03
rms(prec ) = 0.32639E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4959
8.5232 5.8308 2.9737 2.6670 2.3106 1.8628 1.2391 1.2391 1.0694 1.0694
0.9125 0.9125 0.8448 0.8448 0.2728 0.5621 0.5621 0.7057 0.6518 0.6518
0.5803 0.5803 0.5404 0.5404 0.4696 0.4777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -780656.07400652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.66384660
PAW double counting = 203131.49049433 -201759.76859907
entropy T*S EENTRO = 0.03700230
eigenvalues EBANDS = -30329.38125602
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.20202859 eV
energy without entropy = -2000.23903088 energy(sigma->0) = -2000.21436269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1545
total energy-change (2. order) :-0.2686557E-04 (-0.1977563E-06)
number of electron 1778.9999820 magnetization
augmentation part 346.2627629 magnetization
Broyden mixing:
rms(total) = 0.20300E-03 rms(broyden)= 0.20297E-03
rms(prec ) = 0.24972E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5084
8.6418 5.9398 3.0800 2.8222 2.4394 1.9313 1.3134 1.3134 1.0183 1.0183
1.1073 1.1073 0.8429 0.8429 0.2728 0.7457 0.7457 0.5625 0.5625 0.6120
0.6120 0.5818 0.5818 0.5418 0.5418 0.4692 0.4778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -780656.11678728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.66344850
PAW double counting = 203131.58992522 -201759.87239150
entropy T*S EENTRO = 0.03700305
eigenvalues EBANDS = -30329.33374325
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.20205545 eV
energy without entropy = -2000.23905850 energy(sigma->0) = -2000.21438980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1791582E-04 (-0.2000360E-06)
number of electron 1778.9999820 magnetization
augmentation part 346.2627662 magnetization
Broyden mixing:
rms(total) = 0.21114E-03 rms(broyden)= 0.21110E-03
rms(prec ) = 0.25643E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5114
8.7037 6.0299 3.4014 2.6605 2.6605 1.8618 1.5671 1.5671 1.1325 1.0501
1.0501 0.8595 0.8595 0.8440 0.8440 0.2728 0.7985 0.5623 0.5623 0.6575
0.6575 0.5752 0.5752 0.5521 0.5521 0.5168 0.4763 0.4682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -780656.15300682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.66317890
PAW double counting = 203131.54323774 -201759.83147828
entropy T*S EENTRO = 0.03700195
eigenvalues EBANDS = -30329.29149666
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.20207337 eV
energy without entropy = -2000.23907532 energy(sigma->0) = -2000.21440735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1437
total energy-change (2. order) :-0.6309390E-05 (-0.9822105E-07)
number of electron 1778.9999820 magnetization
augmentation part 346.2627662 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 617088.54844904
-Hartree energ DENC = -780656.18232055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.66330130
PAW double counting = 203131.56837305 -201759.85485559
entropy T*S EENTRO = 0.03699865
eigenvalues EBANDS = -30329.26406634
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.20207968 eV
energy without entropy = -2000.23907832 energy(sigma->0) = -2000.21441256
--------------------------------------------------------------------------------------------------------
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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21 -80.9974 22 -81.3675 23 -81.2567 24 -81.1951 25 -81.4691
26 -80.9273 27 -81.3324 28 -80.9597 29 -80.9985 30 -81.3645
31 -81.2566 32 -81.2323 33 -81.3596 34 -80.9338 35 -81.3234
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51 -81.3315 52 -80.9781 53 -80.9975 54 -81.3746 55 -81.2561
56 -81.1848 57 -81.1115 58 -80.9289 59 -81.3651 60 -80.9837
61 -81.0145 62 -81.4345 63 -81.2594 64 -81.4841 65 -81.3823
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86 -74.4969 87 -74.4729 88 -73.6190 89 -75.1945 90 -74.4370
91 -74.4347 92 -75.0965 93 -74.7977 94 -73.8916 95 -73.9692
96 -74.7721 97 -74.1586 98 -74.3158 99 -74.3500 100 -74.1603
101 -73.6203 102 -74.4292 103 -74.5081 104 -73.6218 105 -75.1538
106 -74.4406 107 -74.4329 108 -75.1534 109 -74.8032 110 -73.9260
111 -73.9493 112 -74.8021 113 -74.1587 114 -74.3264 115 -74.3366
116 -74.1624 117 -73.6191 118 -74.3443 119 -74.5095 120 -73.6225
121 -75.1619 122 -74.4365 123 -74.4334 124 -75.1736 125 -74.7834
126 -73.9061 127 -73.9619 128 -74.7928 129 -74.1583 130 -74.3259
131 -74.3232 132 -74.1585 133 -73.6201 134 -74.4859 135 -74.4837
136 -73.6194 137 -74.6282 138 -74.4401 139 -74.4332 140 -75.1367
141 -74.6706 142 -73.9706 143 -73.9402 144 -74.7975 145 -74.1776
146 -74.3278 147 -74.3110 148 -74.1635 149 -73.6237 150 -74.1934
151 -74.3996 152 -73.6214 153 -75.1439 154 -74.4379 155 -74.4363
156 -74.6461 157 -74.8017 158 -73.8989 159 -74.0224 160 -74.6820
161 -74.1626 162 -74.3420 163 -74.3106 164 -74.1795 165 -73.6220
166 -74.4213 167 -74.1958 168 -73.6229 169 -75.1628 170 -74.4372
171 -74.4331 172 -75.1643 173 -74.8031 174 -73.9269 175 -73.9583
176 -74.7734 177 -74.1596 178 -74.3522 179 -74.3317 180 -74.1637
181 -73.6181 182 -74.4833 183 -74.5061 184 -73.6187 185 -75.2459
186 -74.4372 187 -74.4363 188 -75.1744 189 -74.8059 190 -73.9223
191 -73.9864 192 -74.8112 193 -74.1694 194 -74.3595 195 -74.3408
196 -74.1612 197 -73.6213 198 -74.5965 199 -74.3163 200 -73.6184
201 -75.1133 202 -74.4369 203 -74.4336 204 -75.2397 205 -74.7784
206 -73.9066 207 -73.9671 208 -74.8045 209 -74.1611 210 -74.3437
211 -74.3484 212 -74.1630 213 -73.6213 214 -74.5202 215 -74.5226
216 -73.6199 217 -73.7247 218 -89.4884 219 -68.7441 220 -53.4298
221 -53.6869 222 -53.3600 223 -53.9881 224 -53.9387 225 -37.3648
226 -37.4374 227 -38.0833 228 -37.8163 229 -37.8730 230 -38.5015
231 -38.5234 232 -37.8722 233 -37.7047 234 -39.8829 235 -39.7883
236 -37.7295 237 -38.0135 238 -39.1201 239 -39.6318 240 -36.1108
E-fermi : -0.0430 XC(G=0): -6.5034 alpha+bet : -6.8242
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 3562.86108 3562.86108 3562.86108
Ewald 697455.35467696856.15080************ 136.29111 -69.03699 -31.01756
Hartree746012.28352745332.25710************ -6.31721 -41.73059 -55.46809
E(xc) -9065.76504 -9065.47461 -9076.22442 0.33918 -0.06745 0.11625
Local ************************************ -123.25863 115.15309 78.94090
n-local -5811.16917 -5802.55419 -5694.10818 9.24294 -0.18801 1.72083
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Kinetic 32569.57496 32550.75115 32114.05595 -10.60844 -0.60702 6.35100
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -62.5729196 -72.0804730 -95.8211106 7.3851182 2.9683822 0.9976915
in kB -21.1459447 -24.3589352 -32.3818661 2.4957330 1.0031376 0.3371607
external PRESSURE = -25.9622487 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4741.00
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-----------------------------------------------------------------------------------------------
-.181E+02 0.226E+01 0.131E+03 -.324E-11 -.639E-13 0.169E-10 0.181E+02 -.225E+01 -.130E+03 0.156E-04 0.172E-04 0.412E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.02730 2.28232 14.62748 0.017387 -0.001181 -0.067390
2.33741 4.58701 6.76146 -0.007026 0.008039 -2.342800
0.04443 2.26767 11.39676 0.001808 0.000356 -0.002636
2.33741 4.58701 9.70345 0.117524 -0.092058 -0.938745
0.03152 2.28112 8.23246 -0.031370 0.026907 1.367892
2.36892 4.57811 12.56996 0.030876 -0.012692 -0.049549
0.03152 2.28112 5.29047 0.001121 -0.000697 3.324175
2.34769 4.58980 15.43874 0.048488 -0.029594 -0.092047
0.04472 6.87301 14.59711 0.128017 -0.123973 -0.188347
2.33741 9.19879 6.76146 -0.020967 -0.001428 -2.343689
0.05129 6.87640 11.39561 0.020494 -0.018621 -0.051410
2.33741 9.19879 9.70345 0.088110 -0.120429 -1.012361
0.03152 6.89290 8.23246 -0.024611 0.037707 1.357519
2.35281 9.17939 12.57074 0.064296 -0.016633 -0.054060
0.03152 6.89290 5.29047 -0.003805 -0.009266 3.327434
2.33365 9.19875 15.43992 0.097519 0.004208 -0.071740
0.01976 11.49674 14.62138 0.111807 0.130170 -0.029520
2.33741 13.81057 6.76146 -0.010913 0.011742 -2.344537
0.04076 11.48653 11.40304 0.033831 0.020969 -0.034186
2.33741 13.81057 9.70345 0.078961 -0.082018 -1.026654
0.03152 11.50468 8.23246 -0.016800 0.046697 1.401549
2.33532 13.80638 12.56516 0.029867 -0.026315 -0.050401
0.03152 11.50468 5.29047 0.007373 0.012013 3.325766
2.32406 13.81443 15.44130 0.043938 -0.030331 -0.060994
4.63706 2.27662 14.61330 0.011643 0.009886 -0.083020
6.94919 4.58701 6.76146 -0.011129 0.000450 -2.343128
4.66117 2.26632 11.39701 0.006006 -0.004157 -0.005396
6.94919 4.58701 9.70345 0.045948 -0.074865 -0.995966
4.64330 2.28112 8.23246 -0.034334 0.045814 1.375171
6.96453 4.57169 12.56965 -0.006379 0.025980 -0.034327
4.64330 2.28112 5.29047 -0.002263 -0.001195 3.323489
6.95043 4.57663 15.43936 -0.035695 0.075892 -0.030676
4.68181 6.92614 14.64336 0.196395 0.127403 -0.096537
6.94919 9.19879 6.76146 0.003741 0.002997 -2.378713
4.67775 6.89422 11.41279 0.012657 0.022818 0.033453
6.94919 9.19879 9.70345 0.098412 -0.111422 -0.403673
4.64330 6.89290 8.23246 -0.075992 -0.000580 1.456079
6.96533 9.18247 12.66203 -0.016902 -0.005760 0.104253
4.64330 6.89290 5.29047 -0.006412 -0.012882 3.341879
6.91872 9.22194 15.66866 -0.059046 -0.037282 1.532003
4.58340 11.55890 14.54024 0.165272 -0.160730 0.083808
6.94919 13.81057 6.76146 0.002894 0.009615 -2.341235
4.66410 11.48162 11.38225 0.014506 -0.012975 0.048710
6.94919 13.81057 9.70345 0.132046 -0.105100 -1.005618
4.64330 11.50468 8.23246 -0.072465 0.074431 1.287114
6.96655 13.79141 12.57012 -0.004794 -0.006232 -0.043461
4.64330 11.50468 5.29047 -0.002317 0.006861 3.335383
6.93997 13.80930 15.44232 -0.024196 -0.025886 -0.122288
9.25535 2.27311 14.61162 -0.036235 0.023296 -0.073079
11.56097 4.58701 6.76146 0.000707 0.008841 -2.352712
9.26965 2.26100 11.39820 -0.013439 0.008559 -0.007399
11.56097 4.58701 9.70345 0.095862 -0.100408 -1.053600
9.25508 2.28112 8.23246 -0.044761 0.031860 1.390640
11.58265 4.56251 12.56397 -0.019719 -0.014006 -0.063812
9.25508 2.28112 5.29047 0.000858 0.000111 3.330899
11.55874 4.57970 15.43785 -0.031908 0.001213 -0.035748
9.29112 6.85536 14.55185 -0.238248 -0.033223 0.044992
11.56097 9.19879 6.76146 0.005778 0.004154 -2.351104
9.26939 6.88614 11.38317 -0.047161 -0.010987 0.021292
11.56097 9.19879 9.70345 0.100011 -0.078199 -0.926115
9.25508 6.89290 8.23246 -0.032437 -0.009936 1.279072
11.58186 9.18612 12.58660 -0.021651 0.007908 -0.205234
9.25508 6.89290 5.29047 -0.006325 -0.011019 3.327097
11.55535 9.17463 15.47863 0.065332 0.205152 -0.877609
9.20353 11.47415 14.62599 -0.302411 -0.037016 -0.201263
11.56097 13.81057 6.76146 -0.003995 -0.001354 -2.350161
9.25749 11.46725 11.40824 -0.041012 -0.013519 -0.016938
11.56097 13.81057 9.70345 0.090619 -0.108689 -0.946225
9.25508 11.50468 8.23246 -0.022100 0.095569 1.407610
11.56493 13.78356 12.57079 -0.005663 0.012804 -0.070260
9.25508 11.50468 5.29047 -0.001756 0.011781 3.335220
11.54868 13.80058 15.43701 0.000346 0.005430 -0.056449
1.41372 3.65126 14.23400 -0.008621 0.014736 0.034292
3.63839 3.28603 6.76146 2.316602 -2.319163 -0.852142
1.03643 1.27621 6.76146 -2.302784 2.311940 -0.845812
3.25962 0.90380 14.22128 0.006101 0.004811 0.032294
1.42983 3.67059 11.25444 0.002812 0.006381 0.018491
3.63839 3.28603 9.70345 1.710385 -1.717324 0.143805
1.03643 1.27621 9.70345 -1.790449 1.796602 0.254733
3.24771 0.88835 11.24807 0.006884 0.005573 0.014484
1.33250 3.58210 8.23246 1.796548 1.815369 0.171840
3.74059 3.18645 12.75571 -0.019761 0.005706 0.017980
0.94394 1.36508 12.75001 -0.017082 0.003309 0.020663
3.34232 0.98014 8.23246 -1.815575 -1.811511 0.168357
1.33250 3.58210 5.29047 -0.360329 -0.350618 -0.258762
3.65416 3.25582 15.82478 -0.009521 0.020955 0.049293
1.00960 1.29822 15.83855 -0.011243 0.007324 0.033014
3.34232 0.98014 5.29047 0.352921 0.351651 -0.261576
1.41501 8.26086 14.22461 -0.069807 -0.047644 0.029972
3.63839 7.89781 6.76146 2.321009 -2.310775 -0.856075
1.03643 5.88799 6.76146 -2.301917 2.302330 -0.848373
3.27159 5.51217 14.22914 -0.040956 -0.038396 0.038244
1.42826 8.27797 11.24483 -0.008918 -0.008078 0.025369
3.63839 7.89781 9.70345 1.751063 -1.683766 0.159529
1.03643 5.88799 9.70345 -1.772002 1.771024 0.262194
3.25810 5.50053 11.25004 -0.002899 -0.012935 0.020003
1.33250 8.19388 8.23246 1.787237 1.803355 0.158861
3.74078 7.80239 12.76129 -0.046423 0.023119 -0.009135
0.94965 5.97751 12.75212 -0.026050 0.016809 0.052569
3.34232 5.59192 8.23246 -1.813564 -1.797077 0.162949
1.33250 8.19388 5.29047 -0.359327 -0.349326 -0.262952
3.63307 7.88159 15.84090 -0.071287 0.049510 0.092498
1.02236 5.89088 15.82490 -0.054215 0.051047 0.011230
3.34232 5.59192 5.29047 0.355608 0.364960 -0.264470
1.40005 12.88024 14.22370 -0.042242 -0.036681 0.036494
3.63839 12.50959 6.76146 2.326093 -2.313468 -0.843633
1.03643 10.49977 6.76146 -2.297990 2.308306 -0.852673
3.22423 10.13453 14.20641 -0.053594 -0.040903 0.030932
1.41970 12.89688 11.24668 -0.008270 -0.006908 0.015473
3.63839 12.50959 9.70345 1.736201 -1.729857 0.142502
1.03643 10.49977 9.70345 -1.780399 1.778543 0.262629
3.25114 10.10877 11.24862 -0.012239 -0.022220 0.023257
1.33250 12.80566 8.23246 1.798274 1.803885 0.162081
3.72827 12.41509 12.72909 -0.031123 0.017952 -0.030627
0.93569 10.58290 12.74768 -0.024581 -0.000517 0.039064
3.34232 10.20370 8.23246 -1.789390 -1.798369 0.165445
1.33250 12.80566 5.29047 -0.360525 -0.361541 -0.262902
3.61913 12.52371 15.83504 -0.076464 0.091266 0.092255
1.01412 10.51238 15.83414 -0.047158 0.011899 0.027957
3.34232 10.20370 5.29047 0.356418 0.345541 -0.268649
6.01680 3.64612 14.22844 0.004545 -0.007654 0.023789
8.25017 3.28603 6.76146 2.304612 -2.316432 -0.852250
5.64821 1.27621 6.76146 -2.312397 2.308740 -0.850175
7.87921 0.90056 14.22890 0.003379 0.013811 0.032795
6.03513 3.67002 11.24568 0.007679 0.003522 0.014379
8.25017 3.28603 9.70345 1.722890 -1.732759 0.158226
5.64821 1.27621 9.70345 -1.800655 1.788814 0.265450
7.86781 0.88199 11.24560 -0.006318 0.009037 0.022092
5.94428 3.58210 8.23246 1.804231 1.807294 0.156472
8.34581 3.17720 12.74534 0.009418 -0.005033 0.014189
5.55936 1.37006 12.74378 0.007781 -0.011181 0.016078
7.95410 0.98014 8.23246 -1.801542 -1.806182 0.158993
5.94428 3.58210 5.29047 -0.350923 -0.349466 -0.261713
8.26447 3.24997 15.82561 0.009331 -0.001325 0.039734
5.62435 1.29507 15.82720 0.020579 -0.007879 0.055131
7.95410 0.98014 5.29047 0.360571 0.351005 -0.260307
6.01127 8.25724 14.32402 -0.223687 -0.244650 -0.190860
8.25017 7.89781 6.76146 2.304610 -2.311652 -0.842172
5.64821 5.88799 6.76146 -2.311024 2.303587 -0.855646
7.88829 5.46493 14.20821 -0.002723 -0.011851 0.023619
6.04937 8.29009 11.28810 -0.012007 -0.013879 -0.013077
8.25017 7.89781 9.70345 1.715043 -1.707414 0.224199
5.64821 5.88799 9.70345 -1.746094 1.791220 0.257823
7.86358 5.49743 11.24884 -0.008709 -0.008716 0.018285
5.94428 8.19388 8.23246 1.856177 1.862947 0.221590
8.35678 7.78898 12.75938 0.047635 -0.009941 -0.020390
5.56503 5.97932 12.76197 0.002304 -0.022107 -0.011174
7.95410 5.59192 8.23246 -1.779058 -1.773636 0.165122
5.94428 8.19388 5.29047 -0.348947 -0.345472 -0.264257
8.33063 7.81182 15.66878 0.408538 -0.255972 -0.229950
5.63589 5.87575 15.84335 0.012194 -0.077709 0.017667
7.95410 5.59192 5.29047 0.362955 0.365189 -0.269187
6.00949 12.91593 14.20533 0.056251 0.057969 0.034799
8.25017 12.50959 6.76146 2.306487 -2.309604 -0.851564
5.64821 10.49977 6.76146 -2.310474 2.305933 -0.845315
7.87719 10.13080 14.32089 0.298572 0.274918 -0.202746
6.03764 12.89446 11.24761 0.020734 0.014196 0.020449
8.25017 12.50959 9.70345 1.685651 -1.750373 0.158623
5.64821 10.49977 9.70345 -1.767214 1.760390 0.322290
7.85710 10.09722 11.28879 0.021126 0.018256 -0.013331
5.94428 12.80566 8.23246 1.791764 1.780913 0.165247
8.34297 12.40540 12.75748 0.015654 0.000322 0.031137
5.55068 10.59289 12.74651 -0.016257 0.012682 -0.044337
7.95410 10.20370 8.23246 -1.843593 -1.858031 0.225358
5.94428 12.80566 5.29047 -0.353746 -0.364751 -0.267980
8.25327 12.51657 15.84499 0.027320 0.016131 0.016323
5.55283 10.57836 15.66638 -0.315863 0.297087 -0.220809
7.95410 10.20370 5.29047 0.358601 0.341877 -0.265028
10.63172 3.64615 14.21875 0.001422 0.013524 0.032684
12.86195 3.28603 6.76146 2.313920 -2.321669 -0.845867
10.25999 1.27621 6.76146 -2.306927 2.309415 -0.850860
12.49131 0.89723 14.23550 -0.004374 0.000073 0.030363
10.65684 3.66080 11.24430 -0.002860 0.006766 0.023478
12.86195 3.28603 9.70345 1.755010 -1.761157 0.171251
10.25999 1.27621 9.70345 -1.769062 1.762223 0.250183
12.47652 0.88216 11.25426 -0.012203 -0.002246 0.028215
10.55606 3.58210 8.23246 1.818780 1.816659 0.168161
12.96295 3.18141 12.75630 -0.002811 -0.001810 0.020369
10.16574 1.36277 12.75435 0.028426 -0.015041 0.024824
12.56588 0.98014 8.23246 -1.817826 -1.806306 0.173450
10.55606 3.58210 5.29047 -0.345878 -0.352010 -0.259571
12.88374 3.25627 15.83786 -0.004244 0.017190 0.031474
10.24244 1.29241 15.82553 0.018889 -0.016003 0.045419
12.56588 0.98014 5.29047 0.346064 0.351690 -0.258191
10.67668 8.24940 14.22283 0.212731 0.207756 0.193991
12.86195 7.89781 6.76146 2.310856 -2.311734 -0.848902
10.25999 5.88799 6.76146 -2.317508 2.311346 -0.838986
12.49474 5.50215 14.21630 0.043671 0.043579 0.036374
10.65340 8.28653 11.25757 0.030867 0.028146 0.058925
12.86195 7.89781 9.70345 1.707561 -1.720476 0.184253
10.25999 5.88799 9.70345 -1.791029 1.797176 0.263955
12.48469 5.48947 11.24587 0.009453 0.003654 0.023711
10.55606 8.19388 8.23246 1.802443 1.807407 0.191122
12.96989 7.79726 12.74536 -0.029149 0.036924 0.059192
10.17975 5.96510 12.71538 0.026684 -0.001960 -0.013651
12.56588 5.59192 8.23246 -1.815472 -1.798793 0.173305
10.55606 8.19388 5.29047 -0.348802 -0.351977 -0.263096
12.90872 7.86263 15.79764 -0.240993 0.198648 0.317355
10.27835 5.86146 15.84701 0.072588 -0.011408 0.084517
12.56588 5.59192 5.29047 0.349481 0.364417 -0.260705
10.62790 12.88386 14.22422 -0.002034 -0.012940 0.037431
12.86195 12.50959 6.76146 2.312794 -2.303688 -0.852435
10.25999 10.49977 6.76146 -2.310661 2.307325 -0.850912
12.49542 10.12352 14.25719 -0.240549 -0.267223 0.201897
10.64626 12.88948 11.25004 -0.002883 -0.001719 0.026909
12.86195 12.50959 9.70345 1.699556 -1.708468 0.155778
10.25999 10.49977 9.70345 -1.804338 1.742989 0.296908
12.47513 10.11068 11.25177 -0.019502 -0.026296 0.055059
10.55606 12.80566 8.23246 1.805454 1.793756 0.164305
12.95558 12.40400 12.76054 -0.003961 -0.019596 0.040631
10.16728 10.58138 12.75948 0.054833 -0.018212 0.044425
12.56588 10.20370 8.23246 -1.828225 -1.825891 0.178563
10.55606 12.80566 5.29047 -0.348763 -0.362786 -0.262756
12.87825 12.49164 15.83283 0.008734 -0.036225 0.016178
10.25183 10.52711 15.80603 0.321615 -0.345577 0.365813
12.56588 10.20370 5.29047 0.346080 0.342478 -0.259441
6.95542 9.18324 17.51265 1.866247 -0.487443 0.353440
6.49685 9.33934 20.22735 0.098232 0.334197 -1.987984
9.38484 8.97832 19.35108 -7.939932 -0.812780 -2.822992
5.29606 8.00542 20.00530 1.382471 -0.977218 -0.667249
7.06060 9.21011 21.90229 2.330174 -0.482564 -0.350254
5.83343 11.01301 19.86009 2.749800 -1.742952 -0.444875
10.19234 10.06173 19.32644 -7.765777 0.566213 -0.987111
9.84733 7.70086 19.57040 -5.579710 2.576101 -1.938577
4.96873 8.01476 19.00610 -0.612525 -0.249504 -1.679300
5.66075 7.00922 20.25499 0.271540 -0.249478 -0.039704
4.46767 8.16771 20.62007 -1.630449 0.583509 1.399662
7.47639 8.24166 22.12071 0.582717 -0.604302 0.122474
7.76661 9.98517 22.07831 1.029273 0.730150 0.572419
6.28180 9.32266 22.56434 -2.375988 0.482648 1.649404
5.02143 11.13769 20.43139 -3.467901 0.436565 2.556327
6.47123 11.81063 20.03520 1.703395 1.660535 0.686710
5.56413 11.11880 18.88302 -0.929018 -0.001773 -3.128710
10.66895 10.16509 20.09137 6.029109 0.827607 9.463811
10.76324 9.87298 18.64156 7.272702 -1.207501 -7.981640
9.80316 11.00816 19.19486 -1.892573 2.015602 -0.845510
9.19918 6.92114 19.58916 -3.054454 -2.008969 0.273690
10.44051 7.41062 18.90413 5.754378 -2.314338 -6.101620
10.30415 7.75174 20.36120 5.340215 -0.242403 9.087194
8.55469 8.76574 17.81377 -1.256848 1.222203 1.895054
-----------------------------------------------------------------------------------
total drift: 0.010788 0.014197 0.292770
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2000.2020796774 eV
energy without entropy= -2000.2390783242 energy(sigma->0) = -2000.21441256
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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 %