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 0.003 0.166 0.590- 182 1.83 87 1.85 73 1.99 172 1.99 178 2.26 83 2.29 3 3.23 56 3.35
24 3.35 8 3.37 72 3.37
2 0.170 0.332 0.272- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.005 0.164 0.459- 83 1.85 178 1.88 77 1.98 176 1.98 79 2.19 174 2.23 5 3.16 1 3.23
22 3.45 54 3.45
4 0.170 0.332 0.391- 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 0.003 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 0.173 0.331 0.507- 96 1.84 77 1.85 82 1.96 99 2.01 92 2.11 73 2.13 4 2.87 8 2.87
27 3.46 11 3.47 35 3.47
7 0.003 0.165 0.213- 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 0.004 0.497 0.589- 198 1.84 103 1.85 188 1.98 89 1.99 99 2.25 194 2.26 11 3.20 8 3.35
56 3.37 16 3.37 64 3.38
10 0.170 0.665 0.272- 90 1.84 107 1.84 120 2.05 101 2.05 116 2.05 97 2.05 12 2.94
11 0.005 0.497 0.459- 99 1.85 194 1.88 93 1.97 192 1.98 95 2.19 190 2.23 13 3.16 9 3.20
14 3.46 6 3.47 54 3.47 62 3.47
12 0.170 0.665 0.391- 94 1.84 111 1.84 93 2.01 112 2.01 116 2.05 97 2.05 14 2.87 10 2.94
13 0.003 0.499 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 0.172 0.663 0.507- 112 1.85 93 1.85 98 1.96 115 2.01 108 2.09 89 2.11 12 2.87 16 2.87
35 3.46 11 3.46 19 3.47 43 3.47
15 0.003 0.499 0.213- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.170 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 0.003 0.832 0.590- 214 1.85 119 1.85 204 1.97 105 1.99 210 2.25 115 2.28 19 3.22 72 3.36
16 3.36 24 3.37 64 3.38
18 0.170 0.999 0.272- 75 1.84 106 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.004 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 0.170 0.999 0.391- 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 0.003 0.832 0.332- 212 1.84 113 1.84 206 2.05 111 2.05 107 2.05 202 2.05 23 2.94 19 3.17
22 0.170 0.998 0.507- 109 1.84 80 1.85 114 1.97 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 0.003 0.832 0.213- 216 1.84 117 1.84 202 2.05 107 2.05 21 2.94
24 0.169 0.999 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 0.336 0.165 0.589- 86 1.84 135 1.85 121 1.98 76 1.98 82 2.25 131 2.27 27 3.21 8 3.36
48 3.36 24 3.36 32 3.37
26 0.503 0.332 0.272- 122 1.84 139 1.84 133 2.05 152 2.05 129 2.05 148 2.05 28 2.94
27 0.338 0.164 0.459- 131 1.85 82 1.89 125 1.97 80 1.98 127 2.19 78 2.23 29 3.16 25 3.21
6 3.46 30 3.46 46 3.47 22 3.47
28 0.503 0.332 0.391- 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 74 2.05 123 2.05 31 2.94 27 3.16
30 0.505 0.330 0.507- 144 1.85 125 1.85 130 1.96 147 2.00 140 2.08 121 2.12 28 2.87 32 2.87
35 3.46 27 3.46 51 3.47 59 3.47
31 0.336 0.165 0.213- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.503 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 3.38
33 0.339 0.501 0.591- 102 1.86 151 1.86 137 1.91 92 2.04 98 2.28 147 2.29 35 3.23 40 3.36
32 3.36 16 3.36 8 3.40
34 0.503 0.665 0.272- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.340 0.498 0.460- 147 1.85 98 1.88 141 1.96 96 2.00 143 2.20 94 2.24 37 3.18 33 3.23
30 3.46 14 3.46 6 3.47 38 3.47
36 0.503 0.665 0.391- 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 0.499 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 0.505 0.664 0.511- 160 1.87 141 1.88 146 1.96 163 2.01 156 2.12 137 2.13 36 2.96 40 3.01
67 3.47 35 3.47
39 0.336 0.499 0.213- 149 1.84 104 1.84 90 2.05 139 2.05 37 2.94
40 0.500 0.667 0.632- 217 1.85 137 1.88 156 1.89 167 1.92 150 2.00 38 3.01 33 3.36 65 3.38
41 0.332 0.836 0.586- 167 1.78 118 1.88 153 2.00 108 2.00 114 2.17 163 2.26 43 3.16 24 3.32
48 3.38 16 3.38
42 0.503 0.999 0.272- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.339 0.830 0.459- 163 1.85 114 1.89 112 1.97 157 1.98 159 2.17 110 2.23 45 3.15 41 3.16
46 3.47 14 3.47
44 0.503 0.999 0.391- 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 0.505 0.997 0.507- 157 1.85 128 1.85 162 1.95 131 2.01 153 2.09 124 2.12 44 2.87 48 2.87
67 3.46 51 3.46 27 3.47 43 3.47
47 0.336 0.832 0.213- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.503 0.999 0.623- 153 1.79 124 1.79 166 1.89 135 1.90 46 2.87 65 3.36 25 3.36 49 3.37
41 3.38
49 0.670 0.165 0.589- 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 0.272- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.671 0.163 0.460- 179 1.85 130 1.88 128 1.97 173 1.98 175 2.19 126 2.23 53 3.17 49 3.21
46 3.46 70 3.46 54 3.47 30 3.47
52 0.836 0.332 0.391- 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 0.670 0.165 0.332- 177 1.84 132 1.84 175 2.05 126 2.05 171 2.05 122 2.05 55 2.94 51 3.17
54 0.839 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 3.47 11 3.47
55 0.670 0.165 0.213- 181 1.84 136 1.84 171 2.05 122 2.05 53 2.94
56 0.836 0.332 0.623- 169 1.79 188 1.79 199 1.86 182 1.92 54 2.87 57 3.33 1 3.35 49 3.36
9 3.37
57 0.672 0.496 0.587- 150 1.75 199 1.91 185 1.99 140 2.00 146 2.22 195 2.23 59 3.17 56 3.33
64 3.37 32 3.38
58 0.836 0.665 0.272- 186 1.84 203 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.671 0.498 0.459- 195 1.85 146 1.89 189 1.97 144 1.98 191 2.18 142 2.22 61 3.15 57 3.17
30 3.47 62 3.48
60 0.836 0.665 0.391- 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 0.670 0.499 0.332- 193 1.84 148 1.84 191 2.05 142 2.05 138 2.05 187 2.05 63 2.94 59 3.15
62 0.838 0.664 0.507- 189 1.85 208 1.85 194 1.96 211 2.00 185 2.09 204 2.12 60 2.88 64 2.89
19 3.46 67 3.46 11 3.47 59 3.48
63 0.670 0.499 0.213- 197 1.84 152 1.84 187 2.05 138 2.05 61 2.94
64 0.836 0.664 0.624- 185 1.79 204 1.81 215 1.90 198 1.91 62 2.89 57 3.37 17 3.38 9 3.38
65 3.39
65 0.666 0.829 0.590- 215 1.85 166 1.86 156 1.91 201 2.04 162 2.26 211 2.29 67 3.22 48 3.36
40 3.38 64 3.39 72 3.40
66 0.836 0.999 0.272- 171 1.84 202 1.84 184 2.05 213 2.05 180 2.05 209 2.05 68 2.94
67 0.671 0.829 0.460- 211 1.85 162 1.89 160 1.96 205 1.99 207 2.20 158 2.24 69 3.18 65 3.22
46 3.46 62 3.46 38 3.47 70 3.47
68 0.836 0.999 0.391- 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 0.670 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 0.837 0.996 0.507- 205 1.84 176 1.85 210 1.96 179 2.01 201 2.11 172 2.13 72 2.87 68 2.87
19 3.46 51 3.46 67 3.47
71 0.670 0.832 0.213- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.836 0.998 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 0.103 0.264 0.574- 8 1.79 1 1.99 6 2.13
74 0.264 0.238 0.272- 2 1.84 31 2.05 29 2.05
75 0.076 0.093 0.272- 18 1.84 7 2.05 5 2.05
76 0.237 0.066 0.574- 24 1.79 25 1.98 22 2.11
77 0.104 0.266 0.454- 6 1.85 3 1.98 4 2.02
78 0.264 0.238 0.391- 4 1.84 29 2.05 27 2.23
79 0.076 0.093 0.391- 20 1.84 5 2.05 3 2.19
80 0.236 0.065 0.453- 22 1.85 27 1.98 20 2.01
81 0.097 0.259 0.332- 5 1.84 4 2.05 2 2.05
82 0.271 0.231 0.514- 27 1.89 6 1.96 25 2.25
83 0.069 0.099 0.514- 3 1.85 22 1.98 1 2.29
84 0.242 0.071 0.332- 29 1.84 20 2.05 18 2.05
85 0.097 0.259 0.213- 7 1.84 2 2.05
86 0.265 0.236 0.638- 25 1.84 8 1.91
87 0.074 0.094 0.639- 1 1.85 24 1.90
88 0.242 0.071 0.213- 31 1.84 18 2.05
89 0.103 0.598 0.574- 16 1.79 9 1.99 14 2.11
90 0.264 0.571 0.272- 10 1.84 39 2.05 37 2.05
91 0.076 0.426 0.272- 2 1.84 15 2.05 13 2.05
92 0.237 0.399 0.574- 8 1.78 33 2.04 6 2.11
93 0.104 0.599 0.453- 14 1.85 11 1.97 12 2.01
94 0.264 0.571 0.391- 12 1.84 37 2.05 35 2.24
95 0.076 0.426 0.391- 4 1.84 13 2.05 11 2.19
96 0.236 0.398 0.454- 6 1.84 35 2.00 4 2.02
97 0.097 0.593 0.332- 13 1.84 12 2.05 10 2.05
98 0.271 0.564 0.515- 35 1.88 14 1.96 33 2.28
99 0.070 0.432 0.514- 11 1.85 6 2.01 9 2.25
100 0.242 0.405 0.332- 37 1.84 4 2.05 2 2.05
101 0.097 0.593 0.213- 15 1.84 10 2.05
102 0.263 0.570 0.639- 33 1.86 16 1.89
103 0.075 0.426 0.638- 9 1.85 8 1.90
104 0.242 0.405 0.213- 39 1.84 2 2.05
105 0.102 0.931 0.574- 24 1.79 17 1.99 22 2.12
106 0.264 0.905 0.272- 18 1.84 47 2.05 45 2.05
107 0.076 0.759 0.272- 10 1.84 23 2.05 21 2.05
108 0.234 0.733 0.573- 16 1.79 41 2.00 14 2.09
109 0.104 0.933 0.453- 22 1.84 19 1.98 20 2.01
110 0.264 0.905 0.391- 20 1.84 45 2.05 43 2.23
111 0.076 0.759 0.391- 12 1.84 21 2.05 19 2.20
112 0.236 0.731 0.454- 14 1.85 43 1.97 12 2.01
113 0.097 0.926 0.332- 21 1.84 20 2.05 18 2.05
114 0.271 0.898 0.513- 43 1.89 22 1.97 41 2.17
115 0.069 0.765 0.514- 19 1.85 14 2.01 17 2.28
116 0.242 0.738 0.332- 45 1.84 12 2.05 10 2.05
117 0.097 0.926 0.213- 23 1.84 18 2.05
118 0.262 0.906 0.639- 24 1.87 41 1.88
119 0.074 0.760 0.639- 17 1.85 16 1.90
120 0.242 0.738 0.213- 47 1.84 10 2.05
121 0.436 0.264 0.574- 32 1.79 25 1.98 30 2.12
122 0.597 0.238 0.272- 26 1.84 55 2.05 53 2.05
123 0.409 0.093 0.272- 42 1.84 31 2.05 29 2.05
124 0.571 0.065 0.574- 48 1.79 49 1.98 46 2.12
125 0.437 0.266 0.453- 30 1.85 27 1.97 28 2.01
126 0.597 0.238 0.391- 28 1.84 53 2.05 51 2.23
127 0.409 0.093 0.391- 44 1.84 29 2.05 27 2.19
128 0.570 0.064 0.453- 46 1.85 51 1.97 44 2.01
129 0.431 0.259 0.332- 29 1.84 28 2.05 26 2.05
130 0.604 0.230 0.514- 51 1.88 30 1.96 49 2.26
131 0.403 0.099 0.514- 27 1.85 46 2.01 25 2.27
132 0.576 0.071 0.332- 53 1.84 44 2.05 42 2.05
133 0.431 0.259 0.213- 31 1.84 26 2.05
134 0.598 0.235 0.638- 49 1.85 32 1.91
135 0.408 0.094 0.638- 25 1.85 48 1.90
136 0.576 0.071 0.213- 55 1.84 42 2.05
137 0.435 0.597 0.578- 40 1.88 33 1.91 38 2.13
138 0.597 0.571 0.272- 34 1.84 63 2.05 61 2.05
139 0.409 0.426 0.272- 26 1.84 39 2.05 37 2.05
140 0.571 0.395 0.573- 32 1.78 57 2.00 30 2.08
141 0.438 0.600 0.455- 38 1.88 35 1.96 36 2.04
142 0.597 0.571 0.391- 36 1.84 61 2.05 59 2.22
143 0.409 0.426 0.391- 28 1.84 37 2.05 35 2.20
144 0.569 0.398 0.454- 30 1.85 59 1.98 28 2.01
145 0.431 0.593 0.332- 37 1.84 36 2.05 34 2.05
146 0.605 0.563 0.515- 59 1.89 38 1.96 57 2.22
147 0.403 0.432 0.515- 35 1.85 30 2.00 33 2.29
148 0.576 0.405 0.332- 61 1.84 28 2.05 26 2.05
149 0.431 0.593 0.213- 39 1.84 34 2.05
150 0.603 0.565 0.632- 57 1.75 40 2.00
151 0.408 0.425 0.639- 33 1.86 32 1.89
152 0.576 0.405 0.213- 63 1.84 26 2.05
153 0.435 0.934 0.573- 48 1.79 41 2.00 46 2.09
154 0.597 0.905 0.272- 42 1.84 71 2.05 69 2.05
155 0.409 0.759 0.272- 34 1.84 47 2.05 45 2.05
156 0.570 0.733 0.578- 40 1.89 65 1.91 38 2.12
157 0.437 0.932 0.453- 46 1.85 43 1.98 44 2.01
158 0.597 0.905 0.391- 44 1.84 69 2.05 67 2.24
159 0.409 0.759 0.391- 36 1.84 45 2.05 43 2.17
160 0.569 0.730 0.455- 38 1.87 67 1.96 36 2.04
161 0.431 0.926 0.332- 45 1.84 44 2.05 42 2.05
162 0.604 0.897 0.515- 67 1.89 46 1.95 65 2.26
163 0.402 0.766 0.514- 43 1.85 38 2.01 41 2.26
164 0.576 0.738 0.332- 69 1.84 36 2.05 34 2.05
165 0.431 0.926 0.213- 47 1.84 42 2.05
166 0.598 0.905 0.639- 65 1.86 48 1.89
167 0.403 0.765 0.632- 41 1.78 40 1.92
168 0.576 0.738 0.213- 71 1.84 34 2.05
169 0.769 0.264 0.573- 56 1.79 49 1.98 54 2.12
170 0.931 0.238 0.272- 50 1.84 7 2.05 5 2.05
171 0.742 0.093 0.272- 66 1.84 55 2.05 53 2.05
172 0.904 0.065 0.574- 72 1.79 1 1.99 70 2.13
173 0.771 0.265 0.453- 54 1.85 51 1.98 52 2.01
174 0.931 0.238 0.391- 52 1.84 5 2.05 3 2.23
175 0.742 0.093 0.391- 68 1.84 53 2.05 51 2.19
176 0.903 0.064 0.454- 70 1.85 3 1.98 68 2.02
177 0.764 0.259 0.332- 53 1.84 52 2.05 50 2.05
178 0.938 0.230 0.514- 3 1.88 54 1.96 1 2.26
179 0.736 0.099 0.514- 51 1.85 70 2.01 49 2.26
180 0.909 0.071 0.332- 5 1.84 68 2.05 66 2.05
181 0.764 0.259 0.213- 55 1.84 50 2.05
182 0.932 0.236 0.639- 1 1.83 56 1.92
183 0.741 0.094 0.638- 49 1.85 72 1.90
184 0.909 0.071 0.213- 7 1.84 66 2.05
185 0.773 0.597 0.573- 64 1.79 57 1.99 62 2.09
186 0.931 0.571 0.272- 58 1.84 15 2.05 13 2.05
187 0.742 0.426 0.272- 50 1.84 63 2.05 61 2.05
188 0.904 0.398 0.573- 56 1.79 9 1.98 54 2.11
189 0.771 0.599 0.454- 62 1.85 59 1.97 60 2.02
190 0.931 0.571 0.391- 60 1.84 13 2.05 11 2.23
191 0.742 0.426 0.391- 52 1.84 61 2.05 59 2.18
192 0.903 0.397 0.453- 54 1.85 11 1.98 52 2.01
193 0.764 0.593 0.332- 61 1.84 60 2.05 58 2.05
194 0.938 0.564 0.514- 11 1.88 62 1.96 9 2.26
195 0.737 0.431 0.513- 59 1.85 54 1.99 57 2.23
196 0.909 0.405 0.332- 13 1.84 52 2.05 50 2.05
197 0.764 0.593 0.213- 63 1.84 58 2.05
198 0.934 0.569 0.637- 9 1.84 64 1.91
199 0.744 0.424 0.639- 56 1.86 57 1.91
200 0.909 0.405 0.213- 15 1.84 50 2.05
201 0.769 0.931 0.574- 72 1.78 65 2.04 70 2.11
202 0.931 0.905 0.272- 66 1.84 23 2.05 21 2.05
203 0.742 0.759 0.272- 58 1.84 71 2.05 69 2.05
204 0.904 0.732 0.575- 64 1.81 17 1.97 62 2.12
205 0.770 0.932 0.454- 70 1.84 67 1.99 68 2.02
206 0.931 0.905 0.391- 68 1.84 21 2.05 19 2.23
207 0.742 0.759 0.391- 60 1.84 69 2.05 67 2.20
208 0.903 0.731 0.454- 62 1.85 19 1.97 60 2.02
209 0.764 0.926 0.332- 69 1.84 68 2.05 66 2.05
210 0.938 0.897 0.515- 19 1.88 70 1.96 17 2.25
211 0.736 0.765 0.515- 67 1.85 62 2.00 65 2.29
212 0.909 0.738 0.332- 21 1.84 60 2.05 58 2.05
213 0.764 0.926 0.213- 71 1.84 66 2.05
214 0.932 0.903 0.639- 17 1.85 72 1.91
215 0.742 0.761 0.638- 65 1.85 64 1.90
216 0.909 0.738 0.213- 23 1.84 58 2.05
217 0.501 0.661 0.706- 40 1.85
218 0.471 0.670 0.825- 221 1.79 220 1.82 222 1.84
219 0.657 0.648 0.791- 223 1.36 224 1.38
220 0.388 0.571 0.812- 227 1.05 225 1.06 226 1.09 218 1.82
221 0.503 0.663 0.894- 230 1.04 229 1.07 228 1.08 218 1.79
222 0.421 0.789 0.807- 231 1.01 233 1.03 232 1.04 218 1.84
223 0.715 0.728 0.786- 234 0.93 235 0.94 236 1.04 219 1.36
224 0.695 0.556 0.797- 239 0.94 238 0.96 237 1.03 219 1.38
225 0.369 0.571 0.771- 220 1.06
226 0.415 0.499 0.823- 220 1.09
227 0.325 0.581 0.835- 220 1.05
228 0.534 0.594 0.905- 221 1.08
229 0.552 0.721 0.903- 221 1.07
230 0.443 0.671 0.919- 221 1.04
231 0.358 0.796 0.827- 222 1.01
232 0.464 0.849 0.816- 222 1.04
233 0.407 0.796 0.766- 222 1.03
234 0.758 0.735 0.815- 223 0.93
235 0.750 0.716 0.754- 223 0.94
236 0.683 0.796 0.783- 223 1.04
237 0.649 0.499 0.801- 224 1.03
238 0.733 0.537 0.767- 224 0.96
239 0.737 0.560 0.827- 224 0.94
240 0.599 0.626 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)
0.002601950 0.165547660 0.589899130
0.169827060 0.331990600 0.272350480
0.004555930 0.163901890 0.459481570
0.169827060 0.331990600 0.391132570
0.003160390 0.165323930 0.331741530
0.172588410 0.330887580 0.506865010
0.003160390 0.165323930 0.212959440
0.170482710 0.332092320 0.622710000
0.003946920 0.497388600 0.588851780
0.169827060 0.665323930 0.272350480
0.005137920 0.496919210 0.459465990
0.169827060 0.665323930 0.391132570
0.003160390 0.498657270 0.331741530
0.171549610 0.663348060 0.506901260
0.003160390 0.498657270 0.212959440
0.169573740 0.665317800 0.622782150
0.002533040 0.831561780 0.589564460
0.169827060 0.998657270 0.272350480
0.004395780 0.830166410 0.459699950
0.169827060 0.998657270 0.391132570
0.003160390 0.831990600 0.331741530
0.170162870 0.997942940 0.506646120
0.003160390 0.831990600 0.212959440
0.168781930 0.999183420 0.622779290
0.336131560 0.164995320 0.589293050
0.503160390 0.331990600 0.272350480
0.338330220 0.163752620 0.459495930
0.503160390 0.331990600 0.391132570
0.336493720 0.165323930 0.331741530
0.504788400 0.330331730 0.506857760
0.336493720 0.165323930 0.212959440
0.503326920 0.331205810 0.622719450
0.339137450 0.500849420 0.590602070
0.503160390 0.665323930 0.272350480
0.339561600 0.498234600 0.460123580
0.503160390 0.665323930 0.391132570
0.336493720 0.498657270 0.331741530
0.505024610 0.663772040 0.510530360
0.336493720 0.498657270 0.212959440
0.500014950 0.667025730 0.631869030
0.332008720 0.836161810 0.586381350
0.503160390 0.998657270 0.272350480
0.338552400 0.829796760 0.458910970
0.503160390 0.998657270 0.391132570
0.336493720 0.831990600 0.331741530
0.505021780 0.996684690 0.506873970
0.336493720 0.831990600 0.212959440
0.502563920 0.998500680 0.622834100
0.669971080 0.164687930 0.589309410
0.836493720 0.331990600 0.272350480
0.671403440 0.163361150 0.459553920
0.836493720 0.331990600 0.391132570
0.669827060 0.165323930 0.331741530
0.838509330 0.329795430 0.506646010
0.669827060 0.165323930 0.212959440
0.836184830 0.331687060 0.622705790
0.672219170 0.496206260 0.586926260
0.836493720 0.665323930 0.272350480
0.671324310 0.497568880 0.458907040
0.836493720 0.665323930 0.391132570
0.669827060 0.498657270 0.331741530
0.838490440 0.663787160 0.507374880
0.669827060 0.498657270 0.212959440
0.836322660 0.663848600 0.623907970
0.666231820 0.829323930 0.590087080
0.836493720 0.998657270 0.272350480
0.670596030 0.828851220 0.459995250
0.836493720 0.998657270 0.391132570
0.669827060 0.831990600 0.331741530
0.837316080 0.996197280 0.506923890
0.669827060 0.831990600 0.212959440
0.835608840 0.997753260 0.622654210
0.103085800 0.264274790 0.574062610
0.263860390 0.237957270 0.272350480
0.075793720 0.092690600 0.272350480
0.236539020 0.065798020 0.573517660
0.104292460 0.265679470 0.453775310
0.263860390 0.237957270 0.391132570
0.075793720 0.092690600 0.391132570
0.235773540 0.064549960 0.453496150
0.097193720 0.259357270 0.331741530
0.271446030 0.230614250 0.514396560
0.069275630 0.098931100 0.514059760
0.242460390 0.071290600 0.331741530
0.097193720 0.259357270 0.212959440
0.265038740 0.235716150 0.638219760
0.073813130 0.094324110 0.638798800
0.242460390 0.071290600 0.212959440
0.103114430 0.597503970 0.573747740
0.263860390 0.571290600 0.272350480
0.075793720 0.426023930 0.272350480
0.237371850 0.398723690 0.573897840
0.104232960 0.598672130 0.453393650
0.263860390 0.571290600 0.391132570
0.075793720 0.426023930 0.391132570
0.236467240 0.397923390 0.453589630
0.097193720 0.592690600 0.331741530
0.271387170 0.564161130 0.514626540
0.069666560 0.432373290 0.514278390
0.242460390 0.404623930 0.331741530
0.097193720 0.592690600 0.212959440
0.263470390 0.569939100 0.638915300
0.074690380 0.426271290 0.638262930
0.242460390 0.404623930 0.212959440
0.102169360 0.931467610 0.573619690
0.263860390 0.904623930 0.272350480
0.075793720 0.759357270 0.272350480
0.234146500 0.732817520 0.573004740
0.103644270 0.932509280 0.453442700
0.263860390 0.904623930 0.391132570
0.075793720 0.759357270 0.391132570
0.236000720 0.730980340 0.453543160
0.097193720 0.926023930 0.331741530
0.270561120 0.897616610 0.513389390
0.068758010 0.765271870 0.514017810
0.242460390 0.737957270 0.331741530
0.097193720 0.926023930 0.212959440
0.262464740 0.905697870 0.638616830
0.074239500 0.760285040 0.638554630
0.242460390 0.737957270 0.212959440
0.435920780 0.263904950 0.573813040
0.597193720 0.237957270 0.272350480
0.409127060 0.092690600 0.272350480
0.570538750 0.065386710 0.573881860
0.437214130 0.265617700 0.453406170
0.597193720 0.237957270 0.391132570
0.409127060 0.092690600 0.391132570
0.569694020 0.064089270 0.453410170
0.430527060 0.259357270 0.331741530
0.604275910 0.229920350 0.513960810
0.402885400 0.099341480 0.513888520
0.575793720 0.071290600 0.331741530
0.430527060 0.259357270 0.212959440
0.598303580 0.235279610 0.638313160
0.407519180 0.093941690 0.638333580
0.575793720 0.071290600 0.212959440
0.435282620 0.597137840 0.577624050
0.597193720 0.571290600 0.272350480
0.409127060 0.426023930 0.272350480
0.571128680 0.395441830 0.573039230
0.438267950 0.599546760 0.455140030
0.597193720 0.571290600 0.391132570
0.409127060 0.426023930 0.391132570
0.569350060 0.397693130 0.453535860
0.430527060 0.592690600 0.331741530
0.605067510 0.563272860 0.514560740
0.403255210 0.432414980 0.514602990
0.575793720 0.404623930 0.331741530
0.430527060 0.592690600 0.212959440
0.603145770 0.565338280 0.632037920
0.408268520 0.424999740 0.639039900
0.575793720 0.404623930 0.212959440
0.435328880 0.933956860 0.572886050
0.597193720 0.904623930 0.272350480
0.409127060 0.759357270 0.272350480
0.570449910 0.732522430 0.577581190
0.437384290 0.932352730 0.453494620
0.597193720 0.904623930 0.391132570
0.409127060 0.759357270 0.391132570
0.568939320 0.730176010 0.455111950
0.430527060 0.926023930 0.331741530
0.604080060 0.896880480 0.514512950
0.402284200 0.765971650 0.513973520
0.575793720 0.737957270 0.331741530
0.430527060 0.926023930 0.212959440
0.597538850 0.904809650 0.639087170
0.402524510 0.765462150 0.631971030
0.575793720 0.737957270 0.212959440
0.769369330 0.264010100 0.573478300
0.930527060 0.237957270 0.272350480
0.742460390 0.092690600 0.272350480
0.903726630 0.065155350 0.574134700
0.771287500 0.264919960 0.453374410
0.930527060 0.237957270 0.391132570
0.742460390 0.092690600 0.391132570
0.902725500 0.064128060 0.453775790
0.763860390 0.259357270 0.331741530
0.938014230 0.230205070 0.514496640
0.735800380 0.098764800 0.514350110
0.909127060 0.071290600 0.331741530
0.763860390 0.259357270 0.212959440
0.932066060 0.235861470 0.638789670
0.741254890 0.093741550 0.638324000
0.909127060 0.071290600 0.212959440
0.772743510 0.596716910 0.573429810
0.930527060 0.571290600 0.272350480
0.742460390 0.426023930 0.272350480
0.903986200 0.398269630 0.573394720
0.770950860 0.599229080 0.453793530
0.930527060 0.571290600 0.391132570
0.742460390 0.426023930 0.391132570
0.903400050 0.397085450 0.453429800
0.763860390 0.592690600 0.331741530
0.938497910 0.563870260 0.513965280
0.736848980 0.431437720 0.512664110
0.909127060 0.404623930 0.331741530
0.763860390 0.592690600 0.212959440
0.933670000 0.568966100 0.637474580
0.743756900 0.424249320 0.639202600
0.909127060 0.404623930 0.212959440
0.769148480 0.931301850 0.573750050
0.930527060 0.904623930 0.272350480
0.742460390 0.759357270 0.272350480
0.904128380 0.732146360 0.574695180
0.770483810 0.931979060 0.453600300
0.930527060 0.904623930 0.391132570
0.742460390 0.759357270 0.391132570
0.902698890 0.731157340 0.453594450
0.763860390 0.926023930 0.331741530
0.937526830 0.896863210 0.514551820
0.735920350 0.765042520 0.514523520
0.909127060 0.737957270 0.331741530
0.763860390 0.926023930 0.212959440
0.931887390 0.903213210 0.638502240
0.742168000 0.760775530 0.638006490
0.909127060 0.737957270 0.212959440
0.501114270 0.661375800 0.706431900
0.470994720 0.670077730 0.824516430
0.657240410 0.648345300 0.791377520
0.387952510 0.570691070 0.812281050
0.503342930 0.663489840 0.894291290
0.420753340 0.789294660 0.807036990
0.714792280 0.727633750 0.785888100
0.695304500 0.556458840 0.797225430
0.368675260 0.570592510 0.770955290
0.415265890 0.499445080 0.823418400
0.324653720 0.580923370 0.835091160
0.534441460 0.594477400 0.904846420
0.552171260 0.721087430 0.903211980
0.442908240 0.670853040 0.918766590
0.357619060 0.796360950 0.827439710
0.463803400 0.848993550 0.816380680
0.406842790 0.795526040 0.766351790
0.757814270 0.735056230 0.814700210
0.750330630 0.715560760 0.754322300
0.683387090 0.795741500 0.783052390
0.649001030 0.499109430 0.801395670
0.733015750 0.536654560 0.766535830
0.736850890 0.559669220 0.827267300
0.598924880 0.626320860 0.718700730
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
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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)
0.00260195 0.16554766 0.58989913
0.16982706 0.33199060 0.27235048
0.00455593 0.16390189 0.45948157
0.16982706 0.33199060 0.39113257
0.00316039 0.16532393 0.33174153
0.17258841 0.33088758 0.50686501
0.00316039 0.16532393 0.21295944
0.17048271 0.33209232 0.62271000
0.00394692 0.49738860 0.58885178
0.16982706 0.66532393 0.27235048
0.00513792 0.49691921 0.45946599
0.16982706 0.66532393 0.39113257
0.00316039 0.49865727 0.33174153
0.17154961 0.66334806 0.50690126
0.00316039 0.49865727 0.21295944
0.16957374 0.66531780 0.62278215
0.00253304 0.83156178 0.58956446
0.16982706 0.99865727 0.27235048
0.00439578 0.83016641 0.45969995
0.16982706 0.99865727 0.39113257
0.00316039 0.83199060 0.33174153
0.17016287 0.99794294 0.50664612
0.00316039 0.83199060 0.21295944
0.16878193 0.99918342 0.62277929
0.33613156 0.16499532 0.58929305
0.50316039 0.33199060 0.27235048
0.33833022 0.16375262 0.45949593
0.50316039 0.33199060 0.39113257
0.33649372 0.16532393 0.33174153
0.50478840 0.33033173 0.50685776
0.33649372 0.16532393 0.21295944
0.50332692 0.33120581 0.62271945
0.33913745 0.50084942 0.59060207
0.50316039 0.66532393 0.27235048
0.33956160 0.49823460 0.46012358
0.50316039 0.66532393 0.39113257
0.33649372 0.49865727 0.33174153
0.50502461 0.66377204 0.51053036
0.33649372 0.49865727 0.21295944
0.50001495 0.66702573 0.63186903
0.33200872 0.83616181 0.58638135
0.50316039 0.99865727 0.27235048
0.33855240 0.82979676 0.45891097
0.50316039 0.99865727 0.39113257
0.33649372 0.83199060 0.33174153
0.50502178 0.99668469 0.50687397
0.33649372 0.83199060 0.21295944
0.50256392 0.99850068 0.62283410
0.66997108 0.16468793 0.58930941
0.83649372 0.33199060 0.27235048
0.67140344 0.16336115 0.45955392
0.83649372 0.33199060 0.39113257
0.66982706 0.16532393 0.33174153
0.83850933 0.32979543 0.50664601
0.66982706 0.16532393 0.21295944
0.83618483 0.33168706 0.62270579
0.67221917 0.49620626 0.58692626
0.83649372 0.66532393 0.27235048
0.67132431 0.49756888 0.45890704
0.83649372 0.66532393 0.39113257
0.66982706 0.49865727 0.33174153
0.83849044 0.66378716 0.50737488
0.66982706 0.49865727 0.21295944
0.83632266 0.66384860 0.62390797
0.66623182 0.82932393 0.59008708
0.83649372 0.99865727 0.27235048
0.67059603 0.82885122 0.45999525
0.83649372 0.99865727 0.39113257
0.66982706 0.83199060 0.33174153
0.83731608 0.99619728 0.50692389
0.66982706 0.83199060 0.21295944
0.83560884 0.99775326 0.62265421
0.10308580 0.26427479 0.57406261
0.26386039 0.23795727 0.27235048
0.07579372 0.09269060 0.27235048
0.23653902 0.06579802 0.57351766
0.10429246 0.26567947 0.45377531
0.26386039 0.23795727 0.39113257
0.07579372 0.09269060 0.39113257
0.23577354 0.06454996 0.45349615
0.09719372 0.25935727 0.33174153
0.27144603 0.23061425 0.51439656
0.06927563 0.09893110 0.51405976
0.24246039 0.07129060 0.33174153
0.09719372 0.25935727 0.21295944
0.26503874 0.23571615 0.63821976
0.07381313 0.09432411 0.63879880
0.24246039 0.07129060 0.21295944
0.10311443 0.59750397 0.57374774
0.26386039 0.57129060 0.27235048
0.07579372 0.42602393 0.27235048
0.23737185 0.39872369 0.57389784
0.10423296 0.59867213 0.45339365
0.26386039 0.57129060 0.39113257
0.07579372 0.42602393 0.39113257
0.23646724 0.39792339 0.45358963
0.09719372 0.59269060 0.33174153
0.27138717 0.56416113 0.51462654
0.06966656 0.43237329 0.51427839
0.24246039 0.40462393 0.33174153
0.09719372 0.59269060 0.21295944
0.26347039 0.56993910 0.63891530
0.07469038 0.42627129 0.63826293
0.24246039 0.40462393 0.21295944
0.10216936 0.93146761 0.57361969
0.26386039 0.90462393 0.27235048
0.07579372 0.75935727 0.27235048
0.23414650 0.73281752 0.57300474
0.10364427 0.93250928 0.45344270
0.26386039 0.90462393 0.39113257
0.07579372 0.75935727 0.39113257
0.23600072 0.73098034 0.45354316
0.09719372 0.92602393 0.33174153
0.27056112 0.89761661 0.51338939
0.06875801 0.76527187 0.51401781
0.24246039 0.73795727 0.33174153
0.09719372 0.92602393 0.21295944
0.26246474 0.90569787 0.63861683
0.07423950 0.76028504 0.63855463
0.24246039 0.73795727 0.21295944
0.43592078 0.26390495 0.57381304
0.59719372 0.23795727 0.27235048
0.40912706 0.09269060 0.27235048
0.57053875 0.06538671 0.57388186
0.43721413 0.26561770 0.45340617
0.59719372 0.23795727 0.39113257
0.40912706 0.09269060 0.39113257
0.56969402 0.06408927 0.45341017
0.43052706 0.25935727 0.33174153
0.60427591 0.22992035 0.51396081
0.40288540 0.09934148 0.51388852
0.57579372 0.07129060 0.33174153
0.43052706 0.25935727 0.21295944
0.59830358 0.23527961 0.63831316
0.40751918 0.09394169 0.63833358
0.57579372 0.07129060 0.21295944
0.43528262 0.59713784 0.57762405
0.59719372 0.57129060 0.27235048
0.40912706 0.42602393 0.27235048
0.57112868 0.39544183 0.57303923
0.43826795 0.59954676 0.45514003
0.59719372 0.57129060 0.39113257
0.40912706 0.42602393 0.39113257
0.56935006 0.39769313 0.45353586
0.43052706 0.59269060 0.33174153
0.60506751 0.56327286 0.51456074
0.40325521 0.43241498 0.51460299
0.57579372 0.40462393 0.33174153
0.43052706 0.59269060 0.21295944
0.60314577 0.56533828 0.63203792
0.40826852 0.42499974 0.63903990
0.57579372 0.40462393 0.21295944
0.43532888 0.93395686 0.57288605
0.59719372 0.90462393 0.27235048
0.40912706 0.75935727 0.27235048
0.57044991 0.73252243 0.57758119
0.43738429 0.93235273 0.45349462
0.59719372 0.90462393 0.39113257
0.40912706 0.75935727 0.39113257
0.56893932 0.73017601 0.45511195
0.43052706 0.92602393 0.33174153
0.60408006 0.89688048 0.51451295
0.40228420 0.76597165 0.51397352
0.57579372 0.73795727 0.33174153
0.43052706 0.92602393 0.21295944
0.59753885 0.90480965 0.63908717
0.40252451 0.76546215 0.63197103
0.57579372 0.73795727 0.21295944
0.76936933 0.26401010 0.57347830
0.93052706 0.23795727 0.27235048
0.74246039 0.09269060 0.27235048
0.90372663 0.06515535 0.57413470
0.77128750 0.26491996 0.45337441
0.93052706 0.23795727 0.39113257
0.74246039 0.09269060 0.39113257
0.90272550 0.06412806 0.45377579
0.76386039 0.25935727 0.33174153
0.93801423 0.23020507 0.51449664
0.73580038 0.09876480 0.51435011
0.90912706 0.07129060 0.33174153
0.76386039 0.25935727 0.21295944
0.93206606 0.23586147 0.63878967
0.74125489 0.09374155 0.63832400
0.90912706 0.07129060 0.21295944
0.77274351 0.59671691 0.57342981
0.93052706 0.57129060 0.27235048
0.74246039 0.42602393 0.27235048
0.90398620 0.39826963 0.57339472
0.77095086 0.59922908 0.45379353
0.93052706 0.57129060 0.39113257
0.74246039 0.42602393 0.39113257
0.90340005 0.39708545 0.45342980
0.76386039 0.59269060 0.33174153
0.93849791 0.56387026 0.51396528
0.73684898 0.43143772 0.51266411
0.90912706 0.40462393 0.33174153
0.76386039 0.59269060 0.21295944
0.93367000 0.56896610 0.63747458
0.74375690 0.42424932 0.63920260
0.90912706 0.40462393 0.21295944
0.76914848 0.93130185 0.57375005
0.93052706 0.90462393 0.27235048
0.74246039 0.75935727 0.27235048
0.90412838 0.73214636 0.57469518
0.77048381 0.93197906 0.45360030
0.93052706 0.90462393 0.39113257
0.74246039 0.75935727 0.39113257
0.90269889 0.73115734 0.45359445
0.76386039 0.92602393 0.33174153
0.93752683 0.89686321 0.51455182
0.73592035 0.76504252 0.51452352
0.90912706 0.73795727 0.33174153
0.76386039 0.92602393 0.21295944
0.93188739 0.90321321 0.63850224
0.74216800 0.76077553 0.63800649
0.90912706 0.73795727 0.21295944
0.50111427 0.66137580 0.70643190
0.47099472 0.67007773 0.82451643
0.65724041 0.64834530 0.79137752
0.38795251 0.57069107 0.81228105
0.50334293 0.66348984 0.89429129
0.42075334 0.78929466 0.80703699
0.71479228 0.72763375 0.78588810
0.69530450 0.55645884 0.79722543
0.36867526 0.57059251 0.77095529
0.41526589 0.49944508 0.82341840
0.32465372 0.58092337 0.83509116
0.53444146 0.59447740 0.90484642
0.55217126 0.72108743 0.90321198
0.44290824 0.67085304 0.91876659
0.35761906 0.79636095 0.82743971
0.46380340 0.84899355 0.81638068
0.40684279 0.79552604 0.76635179
0.75781427 0.73505623 0.81470021
0.75033063 0.71556076 0.75432230
0.68338709 0.79574150 0.78305239
0.64900103 0.49910943 0.80139567
0.73301575 0.53665456 0.76653583
0.73685089 0.55966922 0.82726730
0.59892488 0.62632086 0.71870073
position of ions in cartesian coordinates (Angst):
0.03599886 2.29040816 14.61059806
2.34961512 4.59320283 6.74556579
0.06303284 2.26763837 11.38042115
2.34961512 4.59320283 9.68755585
0.04372507 2.28731278 8.21656095
2.38781933 4.57794217 12.55401229
0.04372507 2.28731278 5.27457089
2.35868626 4.59461016 15.42325637
0.05460698 6.88154039 14.58465733
2.34961512 9.20498278 6.74556579
0.07108487 6.87504622 11.38003526
2.34961512 9.20498278 9.68755585
0.04372507 6.89909287 8.21656095
2.37344718 9.17764595 12.55491013
0.04372507 6.89909287 5.27457089
2.34611035 9.20489797 15.42504338
0.03504547 11.50493996 14.60230896
2.34961512 13.81676287 6.74556579
0.06081711 11.48563454 11.38582997
2.34961512 13.81676287 9.68755585
0.04372507 11.51087283 8.21656095
2.35426116 13.80687988 12.54859083
0.04372507 11.51087283 5.27457089
2.33515539 13.82404234 15.42497254
4.65049442 2.28276635 14.59558669
6.96139507 4.59320283 6.74556579
4.68091363 2.26557317 11.38077681
6.96139507 4.59320283 9.68755585
4.65550502 2.28731278 8.21656095
6.98391914 4.57025180 12.55383273
4.65550502 2.28731278 5.27457089
6.96369907 4.58234499 15.42349043
4.69208193 6.92942201 14.62800845
6.96139507 9.20498278 6.74556579
4.69795019 6.89324509 11.39632242
6.96139507 9.20498278 9.68755585
4.65550502 6.89909287 8.21656095
6.98718719 9.18351186 12.64479554
4.65550502 6.89909287 5.27457089
6.91787684 9.22852776 15.65010686
4.59345352 11.56858294 14.52346982
6.96139507 13.81676287 6.74556579
4.68398756 11.48052031 11.36628855
6.96139507 13.81676287 9.68755585
4.65550502 11.51087283 8.21656095
6.98714803 13.78947156 12.55423421
4.65550502 11.51087283 5.27457089
6.95314270 13.81459640 15.42633008
9.26927768 2.27851351 14.59599189
11.57317502 4.59320283 6.74556579
9.28909487 2.26015705 11.38221311
11.57317502 4.59320283 9.68755585
9.26728512 2.28731278 8.21656095
11.60106167 4.56283190 12.54858811
9.26728512 2.28731278 5.27457089
11.56890143 4.58900325 15.42315210
9.30038077 6.86518232 14.53696613
11.57317502 9.20498278 6.74556579
9.28800008 6.88403463 11.36619121
11.57317502 9.20498278 9.68755585
9.26728512 6.89909287 8.21656095
11.60080032 9.18372105 12.56664073
9.26728512 6.89909287 5.27457089
11.57080835 9.18457109 15.45292764
9.21754375 11.47397854 14.61525319
11.57317502 13.81676287 6.74556579
9.27792408 11.46743844 11.39314395
11.57317502 13.81676287 9.68755585
9.26728512 11.51087283 8.21656095
11.58455265 13.78272808 12.55547063
9.26728512 11.51087283 5.27457089
11.56093241 13.80425559 15.42187457
1.42622709 3.65633157 14.21835976
3.65059821 3.29221974 6.74556579
1.04863189 1.28240597 6.74556579
3.27259776 0.91033798 14.20486246
1.44292164 3.67576580 11.23908873
3.65059821 3.29221974 9.68755585
1.04863189 1.28240597 9.68755585
3.26200709 0.89307064 11.23217450
1.34470816 3.58829601 8.21656095
3.75554812 3.19062656 12.74055342
0.95845189 1.36874541 12.73221157
3.35452193 0.98632969 8.21656095
1.34470816 3.58829601 5.27457089
3.66690108 3.26121308 15.80740149
1.02122975 1.30500613 15.82174313
3.35452193 0.98632969 5.27457089
1.42662320 8.26667058 14.21056107
3.65059821 7.90399969 6.74556579
1.04863189 5.89418592 6.74556579
3.28412025 5.51647782 14.21427875
1.44209844 8.28283247 11.22963579
3.65059821 7.90399969 9.68755585
1.04863189 5.89418592 9.68755585
3.27160466 5.50540539 11.23448981
1.34470816 8.20007597 8.21656095
3.75473377 7.80536105 12.74624956
0.96386054 5.98203147 12.73762659
3.35452193 5.59810964 8.21656095
1.34470816 8.20007597 5.27457089
3.64520243 7.88530123 15.82462859
1.03336680 5.89760823 15.80847072
3.35452193 5.59810964 5.27457089
1.41354783 12.88717108 14.20738954
3.65059821 12.51577964 6.74556579
1.04863189 10.50596601 6.74556579
3.23949644 10.13877955 14.19215848
1.43395371 12.90158294 11.23085066
3.65059821 12.51577964 9.68755585
1.04863189 10.50596601 9.68755585
3.26515020 10.11336154 11.23333885
1.34470816 12.81185592 8.21656095
3.74330509 12.41883099 12.71560788
0.95129045 10.58779651 12.73117256
3.35452193 10.20988974 8.21656095
1.34470816 12.81185592 5.27457089
3.63128892 12.53063797 15.81723610
1.02712872 10.51880203 15.81569553
3.35452193 10.20988974 5.27457089
6.03111220 3.65121471 14.21217842
8.26237816 3.29221974 6.74556579
5.66041198 1.28240597 6.74556579
7.89359759 0.90464736 14.21388295
6.04900614 3.67491119 11.22994588
8.26237816 3.29221974 9.68755585
5.66041198 1.28240597 9.68755585
7.88191046 0.88669684 11.23004495
5.95648825 3.58829601 8.21656095
8.36036267 3.18102622 12.72976078
5.57405649 1.37442315 12.72797031
7.96630189 0.98632969 8.21656095
5.95648825 3.58829601 5.27457089
8.27773345 3.25517340 15.80971481
5.63816641 1.29971522 15.81022058
7.96630189 0.98632969 5.27457089
6.02228304 8.26160504 14.30656937
8.26237816 7.90399969 6.74556579
5.66041198 5.89418592 6.74556579
7.90175947 5.47107217 14.19301273
6.06358610 8.29493327 11.27289006
8.26237816 7.90399969 9.68755585
5.66041198 5.89418592 9.68755585
7.87715166 5.50221967 11.23315804
5.95648825 8.20007597 8.21656095
8.37131472 7.79307153 12.74461983
5.57917294 5.98260827 12.74566627
7.96630189 5.59810964 8.21656095
5.95648825 8.20007597 5.27457089
8.34472680 7.82164732 15.65428992
5.64853379 5.88001590 15.82771468
7.96630189 5.59810964 5.27457089
6.02292307 12.92161070 14.18921877
8.26237816 12.51577964 6.74556579
5.66041198 10.50596601 6.74556579
7.89236846 10.13469688 14.30550781
6.05136036 12.89941702 11.23213661
8.26237816 12.51577964 9.68755585
5.66041198 10.50596601 9.68755585
7.87146893 10.10223336 11.27219457
5.95648825 12.81185592 8.21656095
8.35765302 12.40864638 12.74343617
5.56573868 10.59747821 12.73007558
7.96630189 10.20988974 8.21656095
5.95648825 12.81185592 5.27457089
8.26715315 12.51834914 15.82888546
5.56906345 10.59042910 15.65263319
7.96630189 10.20988974 5.27457089
10.64448627 3.65266950 14.20388760
12.87415825 3.29221974 6.74556579
10.27219193 1.28240597 6.74556579
12.50336519 0.90144642 14.22014528
10.67102480 3.66525772 11.22915925
12.87415825 3.29221974 9.68755585
10.27219193 1.28240597 9.68755585
12.48951422 0.88723351 11.23910062
10.56826821 3.58829601 8.21656095
12.97774580 3.18496541 12.74303220
10.18004843 1.36644459 12.73940295
12.57808198 0.98632969 8.21656095
10.56826821 3.58829601 5.27457089
12.89545084 3.26322363 15.82151699
10.25551343 1.29694622 15.80998330
12.57808198 0.98632969 5.27457089
10.69116919 8.25578133 14.20268660
12.87415825 7.90399969 6.74556579
10.27219193 5.89418592 6.74556579
12.50695643 5.51019574 14.20181749
10.66636727 8.29053806 11.23954000
12.87415825 7.90399969 9.68755585
10.27219193 5.89418592 9.68755585
12.49884685 5.49381221 11.23053115
10.56826821 8.20007597 8.21656095
12.98443767 7.80133676 12.72987150
10.19455617 5.96908755 12.69764417
12.57808198 5.59810964 8.21656095
10.56826821 8.20007597 5.27457089
12.91764190 7.87183944 15.78894490
10.29012959 5.86963359 15.83174443
12.57808198 5.59810964 5.27457089
10.64143073 12.88487774 14.21061829
12.87415825 12.51577964 6.74556579
10.27219193 10.50596601 6.74556579
12.50892354 10.12949382 14.23402723
10.65990548 12.89424717 11.23475409
12.87415825 12.51577964 9.68755585
10.27219193 10.50596601 9.68755585
12.48914606 10.11581039 11.23460919
10.56826821 12.81185592 8.21656095
12.97100245 12.40840744 12.74439890
10.18170826 10.58462338 12.74369796
12.57808198 10.20988974 8.21656095
10.56826821 12.81185592 5.27457089
12.89297888 12.49626185 15.81439794
10.26814662 10.52558812 15.80211922
12.57808198 10.20988974 5.27457089
6.93308630 9.15035906 17.49687704
6.51637209 9.27075322 20.42158996
9.09314453 8.97007766 19.60080676
5.36745488 7.89570499 20.11854456
6.96392057 9.17960752 22.14977090
5.82126552 10.92015998 19.98865989
9.88939422 10.06706033 19.46484503
9.61977416 7.69879725 19.74564756
5.10074757 7.89434138 19.09498978
5.74534478 6.90999249 20.39439399
4.49169460 8.03727234 20.68350445
7.39417931 8.22479695 22.41119994
7.63947712 9.97648976 22.37071819
6.12778609 9.28147990 22.75597415
4.94778129 11.01792451 20.49399364
6.41687773 11.74611442 20.22008403
5.62880833 11.00637324 18.98097048
10.48461808 10.16975286 20.17846221
10.38107938 9.90002641 18.68302455
9.45489274 11.00935420 19.39461027
8.97914991 6.90534866 19.84893590
10.14152213 7.42479830 18.98552878
10.19458259 7.74321395 20.48972340
8.28632935 8.66536205 17.80075093
--------------------------------------------------------------------------------------------------------
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 809765. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 40156. 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 2367
Maximum index for augmentation-charges 1763 (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 : 2154
total energy-change (2. order) : 0.2463155E+05 (-0.7828495E+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 = 615747.47618765
-Hartree energ DENC = -776665.33917543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8569.56314635
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = 0.02536594
eigenvalues EBANDS = -6068.17732654
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24631.54818884 eV
energy without entropy = 24631.52282290 energy(sigma->0) = 24631.53973353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2442
total energy-change (2. order) :-0.2238670E+05 (-0.2136624E+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 = 615747.47618765
-Hartree energ DENC = -776665.33917543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8569.56314635
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.03192855
eigenvalues EBANDS = -28454.81865528
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2244.84956560 eV
energy without entropy = 2244.88149416 energy(sigma->0) = 2244.86020845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2565
total energy-change (2. order) :-0.4411395E+04 (-0.4365081E+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 = 615747.47618765
-Hartree energ DENC = -776665.33917543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8569.56314635
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -32866.18878720
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2166.54505672 eV
energy without entropy = -2166.48863776 energy(sigma->0) = -2166.52625040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4387653E+03 (-0.4380080E+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 = 615747.47618765
-Hartree energ DENC = -776665.33917543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8569.56314635
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -33304.95405816
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2605.31032768 eV
energy without entropy = -2605.25390873 energy(sigma->0) = -2605.29152136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) :-0.5879638E+02 (-0.5878151E+02)
number of electron 1778.9998196 magnetization
augmentation part 361.9115123 magnetization
Broyden mixing:
rms(total) = 0.19104E+02 rms(broyden)= 0.19100E+02
rms(prec ) = 0.19920E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -776665.33917543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8569.56314635
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -33363.75043841
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2664.10670793 eV
energy without entropy = -2664.05028897 energy(sigma->0) = -2664.08790161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3042
total energy-change (2. order) : 0.6200584E+03 (-0.4381417E+03)
number of electron 1778.9998997 magnetization
augmentation part 377.7453144 magnetization
Broyden mixing:
rms(total) = 0.87465E+01 rms(broyden)= 0.87365E+01
rms(prec ) = 0.91260E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7676
0.7676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -776914.01872866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8648.24142072
PAW double counting = 164421.31004288 -163526.28700983
entropy T*S EENTRO = 0.06751588
eigenvalues EBANDS = -32306.11974000
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2044.04827059 eV
energy without entropy = -2044.11578647 energy(sigma->0) = -2044.07077589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) : 0.1155695E+02 (-0.1177537E+03)
number of electron 1778.9998684 magnetization
augmentation part 345.3056999 magnetization
Broyden mixing:
rms(total) = 0.52531E+01 rms(broyden)= 0.52514E+01
rms(prec ) = 0.54276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
1.6199 0.6087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -777611.24953139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8625.53506848
PAW double counting = 175142.81079480 -174210.94763037
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -31611.34183155
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2032.49132058 eV
energy without entropy = -2032.43490163 energy(sigma->0) = -2032.47251426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2863027E+02 (-0.2066962E+02)
number of electron 1778.9998812 magnetization
augmentation part 352.9316505 magnetization
Broyden mixing:
rms(total) = 0.23407E+01 rms(broyden)= 0.23395E+01
rms(prec ) = 0.24464E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2169
2.1299 0.9895 0.5313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -777795.69239187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8621.10056583
PAW double counting = 191175.95469235 -190119.83367705
entropy T*S EENTRO = 0.03917731
eigenvalues EBANDS = -31518.18764459
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2003.86104961 eV
energy without entropy = -2003.90022692 energy(sigma->0) = -2003.87410871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.5508168E+00 (-0.5571412E+01)
number of electron 1778.9998784 magnetization
augmentation part 349.1435431 magnetization
Broyden mixing:
rms(total) = 0.13273E+01 rms(broyden)= 0.13263E+01
rms(prec ) = 0.14262E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0836
2.0606 1.1908 0.5414 0.5414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -778064.22640861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8624.51151016
PAW double counting = 199954.60784603 -198762.05006964
entropy T*S EENTRO = -0.05637303
eigenvalues EBANDS = -31389.95659973
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.41186641 eV
energy without entropy = -2004.35549337 energy(sigma->0) = -2004.39307539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.2208552E+01 (-0.1228021E+01)
number of electron 1778.9998748 magnetization
augmentation part 346.9260821 magnetization
Broyden mixing:
rms(total) = 0.61796E+00 rms(broyden)= 0.61643E+00
rms(prec ) = 0.65304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1231
2.2285 1.3656 0.9441 0.5560 0.5213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -778387.38531447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8628.23017971
PAW double counting = 200571.06796777 -199330.05094835
entropy T*S EENTRO = 0.04606894
eigenvalues EBANDS = -31116.86949614
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.20331413 eV
energy without entropy = -2002.24938307 energy(sigma->0) = -2002.21867045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.6766641E+00 (-0.8692770E+00)
number of electron 1778.9998772 magnetization
augmentation part 346.9026849 magnetization
Broyden mixing:
rms(total) = 0.50951E+00 rms(broyden)= 0.50781E+00
rms(prec ) = 0.57235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1492
2.5982 1.7700 1.0433 0.5493 0.5493 0.3849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -778586.50447095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8633.40205910
PAW double counting = 201925.30715851 -200622.96529807
entropy T*S EENTRO = -0.05590836
eigenvalues EBANDS = -30984.82174689
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.87997826 eV
energy without entropy = -2002.82406990 energy(sigma->0) = -2002.86134214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) : 0.5739401E+00 (-0.1096872E+00)
number of electron 1778.9998773 magnetization
augmentation part 346.4782749 magnetization
Broyden mixing:
rms(total) = 0.40525E+00 rms(broyden)= 0.40486E+00
rms(prec ) = 0.47725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0824
2.5740 1.7833 0.9780 0.5542 0.5542 0.5664 0.5664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -778851.19678737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.15170919
PAW double counting = 202959.68042554 -201604.36342621
entropy T*S EENTRO = 0.07809671
eigenvalues EBANDS = -30777.41428446
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.30603819 eV
energy without entropy = -2002.38413490 energy(sigma->0) = -2002.33207042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1557894E-01 (-0.4975611E+00)
number of electron 1778.9998756 magnetization
augmentation part 346.2144141 magnetization
Broyden mixing:
rms(total) = 0.33213E+00 rms(broyden)= 0.32727E+00
rms(prec ) = 0.37632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9945
2.6015 1.7999 0.9413 0.6364 0.6364 0.5293 0.4057 0.4057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -778933.91547068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.32037667
PAW double counting = 202986.56062046 -201627.48053933
entropy T*S EENTRO = 0.03521324
eigenvalues EBANDS = -30698.60004590
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.32161712 eV
energy without entropy = -2002.35683036 energy(sigma->0) = -2002.33335487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1696818E+00 (-0.1573585E-01)
number of electron 1778.9998757 magnetization
augmentation part 346.2263780 magnetization
Broyden mixing:
rms(total) = 0.16635E+00 rms(broyden)= 0.16632E+00
rms(prec ) = 0.19284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0062
2.6983 1.4919 1.2994 0.7214 0.7214 0.6198 0.5425 0.4806 0.4806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -778937.83328231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.41962692
PAW double counting = 203025.34068689 -201663.14397322
entropy T*S EENTRO = 0.03536088
eigenvalues EBANDS = -30697.72858287
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.15193529 eV
energy without entropy = -2002.18729617 energy(sigma->0) = -2002.16372225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1053653E-01 (-0.4539838E-01)
number of electron 1778.9998765 magnetization
augmentation part 346.3918015 magnetization
Broyden mixing:
rms(total) = 0.16967E+00 rms(broyden)= 0.16735E+00
rms(prec ) = 0.20457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0419
2.7059 1.7037 1.7037 0.9004 0.7005 0.7005 0.5531 0.5531 0.4488 0.4488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -778983.31599338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.45984414
PAW double counting = 203146.16465047 -201780.31665532
entropy T*S EENTRO = 0.05491887
eigenvalues EBANDS = -30655.94639194
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.14139876 eV
energy without entropy = -2002.19631763 energy(sigma->0) = -2002.15970505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.9133746E-02 (-0.4300893E-01)
number of electron 1778.9998757 magnetization
augmentation part 346.2538545 magnetization
Broyden mixing:
rms(total) = 0.14478E+00 rms(broyden)= 0.14271E+00
rms(prec ) = 0.17067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0293
2.6996 1.8619 1.8619 0.9938 0.7461 0.7461 0.4337 0.4337 0.5457 0.5457
0.4538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -779065.30616399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.57723528
PAW double counting = 203112.92505059 -201743.64920422
entropy T*S EENTRO = 0.03806038
eigenvalues EBANDS = -30577.47547148
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.13226502 eV
energy without entropy = -2002.17032540 energy(sigma->0) = -2002.14495181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) : 0.1350528E-01 (-0.2394702E-02)
number of electron 1778.9998759 magnetization
augmentation part 346.2544539 magnetization
Broyden mixing:
rms(total) = 0.60678E-01 rms(broyden)= 0.60576E-01
rms(prec ) = 0.74914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0372
2.7546 2.2726 1.6012 1.0145 0.8411 0.8411 0.6013 0.6013 0.5353 0.5353
0.4241 0.4241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -779109.33682382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.70323563
PAW double counting = 203074.25001834 -201703.07113221
entropy T*S EENTRO = 0.03579328
eigenvalues EBANDS = -30535.45807937
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.11875973 eV
energy without entropy = -2002.15455301 energy(sigma->0) = -2002.13069083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.8547540E-02 (-0.1176126E-02)
number of electron 1778.9998756 magnetization
augmentation part 346.2058525 magnetization
Broyden mixing:
rms(total) = 0.13839E+00 rms(broyden)= 0.13815E+00
rms(prec ) = 0.16477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0208
2.5747 2.5747 1.2921 1.2921 0.9911 0.9911 0.4353 0.4353 0.5849 0.5849
0.5724 0.5275 0.4147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -779165.50484635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.95965782
PAW double counting = 203048.01035713 -201674.71739711
entropy T*S EENTRO = 0.03757435
eigenvalues EBANDS = -30481.67088153
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.12730727 eV
energy without entropy = -2002.16488162 energy(sigma->0) = -2002.13983206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.9484004E-02 (-0.1867970E-01)
number of electron 1778.9998762 magnetization
augmentation part 346.2472156 magnetization
Broyden mixing:
rms(total) = 0.84689E-01 rms(broyden)= 0.82313E-01
rms(prec ) = 0.10006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0739
2.9140 2.6705 1.5368 1.5368 0.9349 0.9349 0.8660 0.4347 0.4347 0.6267
0.6267 0.5534 0.5534 0.4106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -779194.22950601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.06381102
PAW double counting = 203004.49998919 -201631.23378939
entropy T*S EENTRO = 0.04291776
eigenvalues EBANDS = -30453.01947425
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.11782327 eV
energy without entropy = -2002.16074103 energy(sigma->0) = -2002.13212919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2823
total energy-change (2. order) :-0.7037307E-02 (-0.1057668E-02)
number of electron 1778.9998761 magnetization
augmentation part 346.2384263 magnetization
Broyden mixing:
rms(total) = 0.54491E-01 rms(broyden)= 0.54484E-01
rms(prec ) = 0.64932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1280
3.7416 2.6400 2.0369 1.5605 1.0206 0.8665 0.8665 0.4355 0.4355 0.6353
0.6353 0.5479 0.5479 0.5260 0.4241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -779259.65715768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.18834076
PAW double counting = 203001.96221303 -201628.30518305
entropy T*S EENTRO = 0.04003898
eigenvalues EBANDS = -30388.11134103
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.12486058 eV
energy without entropy = -2002.16489956 energy(sigma->0) = -2002.13820690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) :-0.3757279E-02 (-0.3394894E-03)
number of electron 1778.9998761 magnetization
augmentation part 346.2480522 magnetization
Broyden mixing:
rms(total) = 0.52695E-01 rms(broyden)= 0.52695E-01
rms(prec ) = 0.62578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
4.4493 2.7249 2.2316 1.4495 1.0927 0.8795 0.8795 0.7596 0.7596 0.4351
0.4351 0.6336 0.5597 0.5597 0.5035 0.4095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -779295.27571220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.20517403
PAW double counting = 203000.52375774 -201627.44411307
entropy T*S EENTRO = 0.03980546
eigenvalues EBANDS = -30351.93575822
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.12861786 eV
energy without entropy = -2002.16842331 energy(sigma->0) = -2002.14188634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2958
total energy-change (2. order) :-0.1650256E-02 (-0.1054444E-02)
number of electron 1778.9998760 magnetization
augmentation part 346.2345286 magnetization
Broyden mixing:
rms(total) = 0.10206E-01 rms(broyden)= 0.83471E-02
rms(prec ) = 0.10943E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2255
5.3322 2.8294 2.1273 1.3007 1.3007 1.2758 0.8754 0.8754 0.4352 0.4352
0.6870 0.6870 0.6419 0.5672 0.5672 0.4912 0.4043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -779314.66303160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.16455479
PAW double counting = 202996.06876200 -201623.69554836
entropy T*S EENTRO = 0.03607506
eigenvalues EBANDS = -30331.79930840
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.13026811 eV
energy without entropy = -2002.16634317 energy(sigma->0) = -2002.14229313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2886
total energy-change (2. order) :-0.3486655E-02 (-0.9230546E-04)
number of electron 1778.9998760 magnetization
augmentation part 346.2306574 magnetization
Broyden mixing:
rms(total) = 0.13218E-01 rms(broyden)= 0.13111E-01
rms(prec ) = 0.15895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2389
5.7344 2.8113 2.0974 1.7230 1.2503 1.2503 0.8494 0.8494 0.4351 0.4351
0.8370 0.7364 0.6315 0.6315 0.5612 0.5612 0.5006 0.4046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -779324.36502647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.12927580
PAW double counting = 202992.09625186 -201620.06512259
entropy T*S EENTRO = 0.03600751
eigenvalues EBANDS = -30321.72336929
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.13375477 eV
energy without entropy = -2002.16976227 energy(sigma->0) = -2002.14575727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.2187393E-02 (-0.1985285E-04)
number of electron 1778.9998760 magnetization
augmentation part 346.2326217 magnetization
Broyden mixing:
rms(total) = 0.13239E-01 rms(broyden)= 0.13233E-01
rms(prec ) = 0.15954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2726
6.1215 2.8710 2.2098 2.2098 1.2338 1.2338 0.8678 0.8678 0.9950 0.4352
0.4352 0.6951 0.6951 0.6498 0.6498 0.5561 0.5561 0.4928 0.4041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -779328.79160154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.13377385
PAW double counting = 202997.24516533 -201625.23613528
entropy T*S EENTRO = 0.03591434
eigenvalues EBANDS = -30317.28128727
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.13594216 eV
energy without entropy = -2002.17185650 energy(sigma->0) = -2002.14791361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.2311157E-02 (-0.2272580E-04)
number of electron 1778.9998760 magnetization
augmentation part 346.2341929 magnetization
Broyden mixing:
rms(total) = 0.25129E-02 rms(broyden)= 0.22465E-02
rms(prec ) = 0.30623E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2990
6.4584 3.0053 2.3998 2.3998 1.2939 1.2939 0.8837 0.8837 0.9528 0.9528
0.4352 0.4352 0.6541 0.6541 0.6664 0.5854 0.5854 0.5461 0.4897 0.4041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -779331.78623822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.13346514
PAW double counting = 202999.53838659 -201627.58800488
entropy T*S EENTRO = 0.03638935
eigenvalues EBANDS = -30314.23047971
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.13825332 eV
energy without entropy = -2002.17464267 energy(sigma->0) = -2002.15038310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.1654621E-02 (-0.1290782E-04)
number of electron 1778.9998760 magnetization
augmentation part 346.2330649 magnetization
Broyden mixing:
rms(total) = 0.21533E-02 rms(broyden)= 0.21475E-02
rms(prec ) = 0.27200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3333
6.9634 3.3472 2.7941 2.0316 1.5420 1.2306 1.2306 0.8840 0.8840 0.9382
0.4352 0.4352 0.7056 0.7056 0.6616 0.6616 0.5654 0.5654 0.5194 0.4937
0.4040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -779333.44377178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.12991262
PAW double counting = 203001.10317691 -201629.13129398
entropy T*S EENTRO = 0.03641621
eigenvalues EBANDS = -30312.59257633
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.13990794 eV
energy without entropy = -2002.17632414 energy(sigma->0) = -2002.15204667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) :-0.1089049E-02 (-0.6470594E-05)
number of electron 1778.9998760 magnetization
augmentation part 346.2358430 magnetization
Broyden mixing:
rms(total) = 0.31567E-02 rms(broyden)= 0.31216E-02
rms(prec ) = 0.37142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3569
7.3428 3.7348 2.7900 1.9033 1.9033 1.3245 1.3245 0.9042 0.9042 0.4352
0.4352 0.8167 0.8167 0.7907 0.6593 0.6593 0.5848 0.5848 0.4037 0.5364
0.4885 0.5075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -779334.33614823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.13014471
PAW double counting = 203003.10886815 -201631.09130611
entropy T*S EENTRO = 0.03663518
eigenvalues EBANDS = -30311.74741911
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.14099699 eV
energy without entropy = -2002.17763217 energy(sigma->0) = -2002.15320872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.5756321E-03 (-0.2863257E-05)
number of electron 1778.9998760 magnetization
augmentation part 346.2358449 magnetization
Broyden mixing:
rms(total) = 0.36354E-02 rms(broyden)= 0.36313E-02
rms(prec ) = 0.43494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3846
7.6148 4.1069 2.7531 2.1293 2.1293 1.4521 1.1142 0.8952 0.8952 0.9463
0.9463 0.9326 0.4352 0.4352 0.6791 0.6791 0.6044 0.6044 0.4039 0.5547
0.5547 0.4948 0.4842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -779334.68740074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.13064928
PAW double counting = 203002.28357054 -201630.23075863
entropy T*S EENTRO = 0.03665296
eigenvalues EBANDS = -30311.43251445
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.14157262 eV
energy without entropy = -2002.17822558 energy(sigma->0) = -2002.15379027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.4006096E-03 (-0.3007057E-05)
number of electron 1778.9998760 magnetization
augmentation part 346.2341275 magnetization
Broyden mixing:
rms(total) = 0.53821E-03 rms(broyden)= 0.44237E-03
rms(prec ) = 0.58294E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4258
8.0260 4.8433 2.7946 2.4517 2.0044 1.4305 1.4305 1.0725 0.8987 0.8987
0.8445 0.8445 0.4352 0.4352 0.7387 0.6631 0.6631 0.6250 0.6250 0.4039
0.5574 0.5574 0.4936 0.4813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -779334.95364710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.13055831
PAW double counting = 203000.88660241 -201628.77806735
entropy T*S EENTRO = 0.03647756
eigenvalues EBANDS = -30311.22212548
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.14197323 eV
energy without entropy = -2002.17845079 energy(sigma->0) = -2002.15413242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.2026558E-03 (-0.1124526E-05)
number of electron 1778.9998760 magnetization
augmentation part 346.2340453 magnetization
Broyden mixing:
rms(total) = 0.78043E-03 rms(broyden)= 0.76848E-03
rms(prec ) = 0.90100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4319
8.1681 5.3134 2.6977 2.6977 1.8457 1.5144 1.5144 1.1372 0.8998 0.8998
0.8731 0.8731 0.8586 0.4352 0.4352 0.6536 0.6536 0.6280 0.6280 0.4039
0.5740 0.5740 0.5490 0.4919 0.4775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -779335.01415872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.13003418
PAW double counting = 203000.83469410 -201628.70110301
entropy T*S EENTRO = 0.03644727
eigenvalues EBANDS = -30311.18631812
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.14217588 eV
energy without entropy = -2002.17862315 energy(sigma->0) = -2002.15432497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) :-0.7018680E-04 (-0.3967719E-06)
number of electron 1778.9998760 magnetization
augmentation part 346.2340972 magnetization
Broyden mixing:
rms(total) = 0.38689E-03 rms(broyden)= 0.38673E-03
rms(prec ) = 0.46164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4493
8.3064 5.5744 2.7522 2.7522 1.8262 1.8262 1.3622 1.3622 0.9956 0.9956
0.8867 0.8867 0.4352 0.4352 0.8056 0.6840 0.6840 0.7246 0.7246 0.6067
0.6067 0.4039 0.5401 0.5401 0.4920 0.4718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -779334.99127672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.12995792
PAW double counting = 203000.60080670 -201628.47087580
entropy T*S EENTRO = 0.03646896
eigenvalues EBANDS = -30311.20555555
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.14224607 eV
energy without entropy = -2002.17871504 energy(sigma->0) = -2002.15440239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1662
total energy-change (2. order) :-0.6584779E-04 (-0.5924779E-06)
number of electron 1778.9998760 magnetization
augmentation part 346.2342290 magnetization
Broyden mixing:
rms(total) = 0.15060E-03 rms(broyden)= 0.14852E-03
rms(prec ) = 0.20050E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
8.4318 5.7710 2.8547 2.8547 2.1588 1.9278 1.4013 1.4013 0.9548 0.9548
0.8788 0.8788 0.9848 0.4352 0.4352 0.8154 0.8154 0.6747 0.6747 0.6190
0.6190 0.4039 0.5600 0.5600 0.5326 0.4932 0.4702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -779335.07015819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.13002932
PAW double counting = 203000.56419796 -201628.44524572
entropy T*S EENTRO = 0.03648466
eigenvalues EBANDS = -30311.11584836
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.14231192 eV
energy without entropy = -2002.17879658 energy(sigma->0) = -2002.15447347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1581
total energy-change (2. order) :-0.3132990E-04 (-0.2444639E-06)
number of electron 1778.9998760 magnetization
augmentation part 346.2342984 magnetization
Broyden mixing:
rms(total) = 0.15735E-03 rms(broyden)= 0.15704E-03
rms(prec ) = 0.19032E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
8.5250 5.8651 3.0742 2.8160 2.3142 1.8542 1.4758 1.4758 1.0039 1.0039
1.0524 0.8825 0.8825 0.4352 0.4352 0.8115 0.8115 0.6872 0.6872 0.6385
0.6385 0.6329 0.4039 0.5641 0.5641 0.5207 0.4908 0.4684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -779335.14081792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.13042237
PAW double counting = 203000.60830899 -201628.49472427
entropy T*S EENTRO = 0.03648509
eigenvalues EBANDS = -30311.04024590
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.14234325 eV
energy without entropy = -2002.17882833 energy(sigma->0) = -2002.15450494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1410
total energy-change (2. order) :-0.1121312E-04 (-0.1385865E-06)
number of electron 1778.9998760 magnetization
augmentation part 346.2343084 magnetization
Broyden mixing:
rms(total) = 0.12166E-03 rms(broyden)= 0.12165E-03
rms(prec ) = 0.14668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
8.5936 5.9546 3.2700 2.8143 2.4174 1.8877 1.5333 1.5333 1.1088 1.1088
1.0319 0.8898 0.8898 0.4352 0.4352 0.8592 0.8592 0.8055 0.6707 0.6707
0.6681 0.6264 0.6264 0.4039 0.5604 0.5604 0.5121 0.4916 0.4671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -779335.17393357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.13049764
PAW double counting = 203000.62991067 -201628.51807375
entropy T*S EENTRO = 0.03648271
eigenvalues EBANDS = -30311.00546657
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.14235446 eV
energy without entropy = -2002.17883717 energy(sigma->0) = -2002.15451536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1473
total energy-change (2. order) :-0.9025156E-05 (-0.1091415E-06)
number of electron 1778.9998760 magnetization
augmentation part 346.2343084 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 615747.47618765
-Hartree energ DENC = -779335.19800091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.13020263
PAW double counting = 203000.64362854 -201628.53506069
entropy T*S EENTRO = 0.03648232
eigenvalues EBANDS = -30310.97784379
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.14236349 eV
energy without entropy = -2002.17884580 energy(sigma->0) = -2002.15452426
--------------------------------------------------------------------------------------------------------
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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6 -81.3398 7 -81.2148 8 -81.2428 9 -81.5184 10 -80.8873
11 -81.3405 12 -80.9334 13 -80.9668 14 -81.3665 15 -81.2154
16 -81.2792 17 -81.5234 18 -80.8868 19 -81.3259 20 -80.9452
21 -80.9623 22 -81.3590 23 -81.2148 24 -81.2179 25 -81.4842
26 -80.8871 27 -81.3197 28 -80.9345 29 -80.9633 30 -81.3594
31 -81.2148 32 -81.2536 33 -81.4014 34 -80.8939 35 -81.3201
36 -81.0110 37 -80.9643 38 -81.4846 39 -81.2167 40 -80.8907
41 -81.2475 42 -80.8872 43 -81.3451 44 -80.9366 45 -80.9770
46 -81.3666 47 -81.2180 48 -81.2692 49 -81.4959 50 -80.8870
51 -81.3221 52 -80.9536 53 -80.9629 54 -81.3655 55 -81.2144
56 -81.2012 57 -81.1685 58 -80.8883 59 -81.3622 60 -80.9530
61 -80.9809 62 -81.4143 63 -81.2179 64 -81.4504 65 -81.4295
66 -80.8864 67 -81.3434 68 -80.9424 69 -80.9688 70 -81.3474
71 -81.2168 72 -81.2479 73 -75.1591 74 -74.3953 75 -74.3904
76 -75.1762 77 -74.7550 78 -73.8690 79 -73.9471 80 -74.7867
81 -74.1257 82 -74.3241 83 -74.3436 84 -74.1220 85 -73.5762
86 -74.5097 87 -74.4819 88 -73.5765 89 -75.2054 90 -74.3948
91 -74.3906 92 -75.1126 93 -74.7827 94 -73.8534 95 -73.9514
96 -74.7563 97 -74.1203 98 -74.3186 99 -74.3381 100 -74.1218
101 -73.5778 102 -74.4670 103 -74.5194 104 -73.5794 105 -75.1700
106 -74.3985 107 -74.3890 108 -75.1795 109 -74.7897 110 -73.8868
111 -73.9341 112 -74.7909 113 -74.1202 114 -74.3341 115 -74.3266
116 -74.1248 117 -73.5766 118 -74.3935 119 -74.5212 120 -73.5800
121 -75.1783 122 -74.3942 123 -74.3893 124 -75.1896 125 -74.7715
126 -73.8670 127 -73.9452 128 -74.7791 129 -74.1197 130 -74.3220
131 -74.3157 132 -74.1200 133 -73.5774 134 -74.5023 135 -74.4994
136 -73.5768 137 -74.7198 138 -74.3981 139 -74.3893 140 -75.1602
141 -74.6670 142 -73.9341 143 -73.9262 144 -74.7885 145 -74.1408
146 -74.3395 147 -74.3118 148 -74.1257 149 -73.5810 150 -74.2780
151 -74.4356 152 -73.5790 153 -75.1732 154 -74.3954 155 -74.3926
156 -74.7239 157 -74.7906 158 -73.8583 159 -74.0115 160 -74.6847
161 -74.1248 162 -74.3429 163 -74.3215 164 -74.1422 165 -73.5795
166 -74.4635 167 -74.3113 168 -73.5802 169 -75.1718 170 -74.3950
171 -74.3894 172 -75.1693 173 -74.7882 174 -73.8887 175 -73.9415
176 -74.7572 177 -74.1219 178 -74.3450 179 -74.3240 180 -74.1254
181 -73.5757 182 -74.4975 183 -74.5169 184 -73.5761 185 -75.2490
186 -74.3947 187 -74.3929 188 -75.1818 189 -74.7958 190 -73.8790
191 -73.9749 192 -74.7949 193 -74.1305 194 -74.3495 195 -74.3415
196 -74.1234 197 -73.5789 198 -74.5916 199 -74.3482 200 -73.5760
201 -75.1205 202 -74.3946 203 -74.3896 204 -75.2436 205 -74.7645
206 -73.8669 207 -73.9479 208 -74.7887 209 -74.1226 210 -74.3348
211 -74.3437 212 -74.1233 213 -73.5788 214 -74.5298 215 -74.5493
216 -73.5773 217 -74.1950 218 -89.4731 219 -68.8507 220 -53.5463
221 -53.6338 222 -53.4647 223 -54.1098 224 -54.1527 225 -37.3916
226 -37.5071 227 -38.0857 228 -37.7368 229 -37.7857 230 -38.2868
231 -38.4305 232 -37.8645 233 -37.6637 234 -39.3906 235 -39.2861
236 -37.7831 237 -38.0888 238 -38.8823 239 -39.2631 240 -36.6833
E-fermi : -0.0014 XC(G=0): -6.5074 alpha+bet : -6.8242
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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5 -57.3113 2.00000
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242 -33.0792 2.00000
243 -33.0648 2.00000
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249 -33.0392 2.00000
250 -33.0336 2.00000
251 -33.0322 2.00000
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254 -33.0083 2.00000
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260 -32.9873 2.00000
261 -32.9855 2.00000
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265 -32.9729 2.00000
266 -32.9702 2.00000
267 -32.9694 2.00000
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269 -32.9519 2.00000
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272 -32.9383 2.00000
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275 -32.9330 2.00000
276 -32.9321 2.00000
277 -32.9314 2.00000
278 -32.9308 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 3562.86108 3562.86108 3562.86108
Ewald 696009.55419695492.02114************ 126.34133 -90.97399 -40.09547
Hartree744576.20106743993.75962************ -4.91486 -52.60375 -60.48499
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Total -70.4643446 -74.8877336 -98.0578320 8.9568281 2.4932976 2.2792868
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
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-----------------------------------------------------------------------------------------------
-.232E+02 0.247E+01 0.118E+03 -.366E-12 0.711E-14 0.359E-10 0.232E+02 -.250E+01 -.117E+03 -.682E-04 -.150E-04 0.570E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.03600 2.29041 14.61060 0.016303 -0.008053 -0.094857
2.34962 4.59320 6.74557 -0.006571 0.010383 -2.353821
0.06303 2.26764 11.38042 0.005773 -0.000816 -0.054591
2.34962 4.59320 9.68756 0.159847 -0.133241 -0.974391
0.04373 2.28731 8.21656 -0.037055 0.038366 1.330977
2.38782 4.57794 12.55401 0.023160 -0.010809 -0.096106
0.04373 2.28731 5.27457 0.007183 -0.004224 3.321349
2.35869 4.59461 15.42326 0.034300 -0.035632 -0.098414
0.05461 6.88154 14.58466 0.104762 -0.100050 -0.190762
2.34962 9.20498 6.74557 -0.017443 -0.003561 -2.354651
0.07108 6.87505 11.38004 0.015371 -0.012116 -0.083444
2.34962 9.20498 9.68756 0.129565 -0.163173 -1.054471
0.04373 6.89909 8.21656 -0.040235 0.056962 1.328508
2.37345 9.17765 12.55491 0.041310 -0.021947 -0.110476
0.04373 6.89909 5.27457 0.000929 -0.007471 3.325202
2.34611 9.20490 15.42504 0.043233 0.004807 -0.094081
0.03505 11.50494 14.60231 0.085465 0.114186 -0.066015
2.34962 13.81676 6.74557 -0.014426 0.009772 -2.348366
0.06082 11.48563 11.38583 0.028698 0.015742 -0.076300
2.34962 13.81676 9.68756 0.119915 -0.129003 -1.068499
0.04373 11.51087 8.21656 -0.042538 0.058312 1.370717
2.35426 13.80688 12.54859 0.010614 -0.011554 -0.097259
0.04373 11.51087 5.27457 0.004472 0.006543 3.333610
2.33516 13.82404 15.42497 0.010304 0.007680 -0.084109
4.65049 2.28277 14.59559 -0.003677 0.012772 -0.100846
6.96140 4.59320 6.74557 -0.008806 0.003485 -2.354992
4.68091 2.26557 11.38078 -0.003195 -0.001633 -0.053347
6.96140 4.59320 9.68756 0.092663 -0.124527 -1.047379
4.65551 2.28731 8.21656 -0.055089 0.059563 1.341790
6.98392 4.57025 12.55383 -0.004423 0.004461 -0.091341
4.65551 2.28731 5.27457 -0.001964 -0.002592 3.324584
6.96370 4.58234 15.42349 -0.024277 0.029046 -0.051651
4.69208 6.92942 14.62801 0.118775 0.046442 -0.126962
6.96140 9.20498 6.74557 0.004306 -0.000474 -2.388409
4.69795 6.89325 11.39632 0.003686 0.009258 -0.028366
6.96140 9.20498 9.68756 0.145070 -0.168985 -0.468414
4.65551 6.89909 8.21656 -0.095398 0.015601 1.417219
6.98719 9.18351 12.64480 -0.021899 -0.011863 -0.040229
4.65551 6.89909 5.27457 -0.006482 -0.007141 3.343811
6.91788 9.22853 15.65011 -0.053824 0.012758 0.436757
4.59345 11.56858 14.52347 0.057822 -0.050131 -0.051665
6.96140 13.81676 6.74557 0.005336 0.009740 -2.351142
4.68399 11.48052 11.36629 0.000145 -0.006443 -0.032675
6.96140 13.81676 9.68756 0.181947 -0.150934 -1.049580
4.65551 11.51087 8.21656 -0.096543 0.100357 1.250444
6.98715 13.78947 12.55423 -0.001681 0.011742 -0.103162
4.65551 11.51087 5.27457 -0.005428 0.013786 3.333442
6.95314 13.81460 15.42633 -0.032884 0.020118 -0.127622
9.26928 2.27851 14.59599 -0.018763 0.015254 -0.101179
11.57318 4.59320 6.74557 -0.007184 0.011053 -2.359122
9.28909 2.26016 11.38221 -0.008424 0.004025 -0.053344
11.57318 4.59320 9.68756 0.138523 -0.148712 -1.089864
9.26729 2.28731 8.21656 -0.060911 0.048701 1.357940
11.60106 4.56283 12.54859 -0.012339 -0.023061 -0.113931
9.26729 2.28731 5.27457 0.002396 0.000511 3.331421
11.56890 4.58900 15.42315 0.006349 -0.030955 -0.063479
9.30038 6.86518 14.53697 -0.124177 -0.099773 -0.079448
11.57318 9.20498 6.74557 -0.000318 0.007123 -2.363821
9.28800 6.88403 11.36619 -0.026474 -0.018804 -0.049508
11.57318 9.20498 9.68756 0.143024 -0.118762 -0.995502
9.26729 6.89909 8.21656 -0.044115 0.015606 1.235818
11.60080 9.18372 12.56664 -0.006704 0.009900 -0.236706
9.26729 6.89909 5.27457 -0.001688 -0.005332 3.329992
11.57081 9.18457 15.45293 0.105758 0.149273 -0.733331
9.21754 11.47398 14.61525 -0.195148 0.030003 -0.224677
11.57318 13.81676 6.74557 -0.006648 -0.000121 -2.357945
9.27792 11.46744 11.39314 -0.016864 -0.003827 -0.070642
11.57318 13.81676 9.68756 0.133131 -0.148990 -0.985710
9.26729 11.51087 8.21656 -0.030044 0.115558 1.380830
11.58455 13.78273 12.55547 -0.006307 0.010335 -0.111841
9.26729 11.51087 5.27457 0.000365 0.011816 3.332985
11.56093 13.80426 15.42187 0.009384 0.016182 -0.062636
1.42623 3.65633 14.21836 -0.004824 0.011867 0.046850
3.65060 3.29222 6.74557 2.314533 -2.319695 -0.846587
1.04863 1.28241 6.74557 -2.300158 2.308480 -0.839289
3.27260 0.91034 14.20486 0.002205 -0.001370 0.048760
1.44292 3.67577 11.23909 0.007430 0.007122 0.038911
3.65060 3.29222 9.68756 1.692279 -1.702427 0.146274
1.04863 1.28241 9.68756 -1.799003 1.804608 0.300203
3.26201 0.89307 11.23217 0.001710 0.001258 0.036522
1.34471 3.58830 8.21656 1.796754 1.816932 0.183841
3.75555 3.19063 12.74055 -0.016259 0.004472 0.037783
0.95845 1.36875 12.73221 -0.007472 -0.002018 0.039004
3.35452 0.98633 8.21656 -1.812443 -1.808595 0.179251
1.34471 3.58830 5.27457 -0.358976 -0.349294 -0.261072
3.66690 3.26121 15.80740 -0.009650 0.018587 0.059730
1.02123 1.30501 15.82174 0.004192 -0.007647 0.042717
3.35452 0.98633 5.27457 0.355980 0.353801 -0.265529
1.42662 8.26667 14.21056 -0.046229 -0.030645 0.052555
3.65060 7.90400 6.74557 2.319347 -2.312114 -0.848797
1.04863 5.89419 6.74557 -2.299636 2.302809 -0.842538
3.28412 5.51648 14.21428 -0.023313 -0.019286 0.052227
1.44210 8.28283 11.22964 0.000571 -0.001405 0.049435
3.65060 7.90400 9.68756 1.734590 -1.668926 0.163160
1.04863 5.89419 9.68756 -1.780973 1.783951 0.309581
3.27160 5.50541 11.23449 -0.002036 -0.006036 0.039824
1.34471 8.20008 8.21656 1.790405 1.804186 0.171967
3.75473 7.80536 12.74625 -0.033872 0.021628 0.024236
0.96386 5.98203 12.73763 -0.020087 0.014019 0.065970
3.35452 5.59811 8.21656 -1.810925 -1.793026 0.175243
1.34471 8.20008 5.27457 -0.356536 -0.351447 -0.265120
3.64520 7.88530 15.82463 -0.035109 0.044908 0.101781
1.03337 5.89761 15.80847 -0.039340 0.042972 0.028495
3.35452 5.59811 5.27457 0.357009 0.366132 -0.266562
1.41355 12.88717 14.20739 -0.028174 -0.027289 0.054417
3.65060 12.51578 6.74557 2.324453 -2.315740 -0.836992
1.04863 10.50597 6.74557 -2.295770 2.308326 -0.846256
3.23950 10.13878 14.19216 -0.018270 -0.015729 0.051065
1.43395 12.90158 11.23085 0.000549 -0.003512 0.038532
3.65060 12.51578 9.68756 1.723854 -1.719879 0.149092
1.04863 10.50597 9.68756 -1.788329 1.791390 0.312047
3.26515 10.11336 11.23334 -0.009132 -0.016395 0.045423
1.34471 12.81186 8.21656 1.798815 1.804016 0.174922
3.74331 12.41883 12.71561 -0.014420 0.004164 0.017473
0.95129 10.58780 12.73117 -0.010587 -0.007012 0.057931
3.35452 10.20989 8.21656 -1.788550 -1.798144 0.179516
1.34471 12.81186 5.27457 -0.359188 -0.361762 -0.264755
3.63129 12.53064 15.81724 -0.022309 0.035971 0.073289
1.02713 10.51880 15.81570 -0.019690 -0.001402 0.047310
3.35452 10.20989 5.27457 0.357319 0.344821 -0.271480
6.03111 3.65121 14.21218 0.006498 0.000080 0.045800
8.26238 3.29222 6.74557 2.306483 -2.317388 -0.846416
5.66041 1.28241 6.74557 -2.312926 2.305229 -0.845031
7.89360 0.90465 14.21388 -0.006267 0.000778 0.055659
6.04901 3.67491 11.22995 0.006717 0.006304 0.039151
8.26238 3.29222 9.68756 1.708923 -1.716432 0.164386
5.66041 1.28241 9.68756 -1.812349 1.798206 0.312143
7.88191 0.88670 11.23004 -0.007050 0.001512 0.047163
5.95649 3.58830 8.21656 1.806370 1.809740 0.169940
8.36036 3.18103 12.72976 0.006842 0.003412 0.035347
5.57406 1.37442 12.72797 0.015268 -0.017579 0.038221
7.96630 0.98633 8.21656 -1.800342 -1.802563 0.172134
5.95649 3.58830 5.27457 -0.348189 -0.349032 -0.264737
8.27773 3.25517 15.80971 -0.000319 0.013174 0.053994
5.63817 1.29972 15.81022 0.027564 -0.024303 0.066541
7.96630 0.98633 5.27457 0.362537 0.352332 -0.263210
6.02228 8.26161 14.30657 -0.134034 -0.144273 -0.062888
8.26238 7.90400 6.74557 2.307388 -2.312497 -0.833269
5.66041 5.89419 6.74557 -2.312252 2.304738 -0.848755
7.90176 5.47107 14.19301 0.016034 0.014664 0.044732
6.06359 8.29493 11.27289 -0.002371 -0.002928 0.035553
8.26238 7.90400 9.68756 1.698259 -1.691583 0.228548
5.66041 5.89419 9.68756 -1.761897 1.808905 0.313852
7.87715 5.50222 11.23316 -0.005649 -0.003283 0.042923
5.95649 8.20008 8.21656 1.857453 1.862657 0.239653
8.37131 7.79307 12.74462 0.031538 -0.000155 0.032859
5.57917 5.98261 12.74567 0.007600 -0.011226 0.021163
7.96630 5.59811 8.21656 -1.779412 -1.772023 0.180338
5.95649 8.20008 5.27457 -0.348313 -0.349622 -0.266250
8.34473 7.82165 15.65429 0.287840 -0.115073 -0.063865
5.64853 5.88002 15.82771 0.002963 -0.045433 0.030380
7.96630 5.59811 5.27457 0.364003 0.364176 -0.269675
6.02292 12.92161 14.18922 0.029085 0.024678 0.054950
8.26238 12.51578 6.74557 2.308164 -2.310425 -0.844894
5.66041 10.50597 6.74557 -2.311409 2.307273 -0.836288
7.89237 10.13470 14.30551 0.184496 0.148407 -0.060819
6.05136 12.89942 11.23214 0.012108 0.009119 0.045806
8.26238 12.51578 9.68756 1.668917 -1.733077 0.162345
5.66041 10.50597 9.68756 -1.781025 1.774090 0.378477
7.87147 10.10223 11.27219 0.009907 0.007945 0.035994
5.95649 12.81186 8.21656 1.790621 1.781211 0.178302
8.35765 12.40865 12.74344 0.013354 -0.008892 0.063848
5.56574 10.59748 12.73008 -0.004967 0.002929 0.006452
7.96630 10.20989 8.21656 -1.847526 -1.858610 0.240547
5.95649 12.81186 5.27457 -0.352060 -0.364832 -0.271269
8.26715 12.51835 15.82889 0.029953 -0.014691 0.034241
5.56906 10.59043 15.65263 -0.136395 0.095757 -0.027000
7.96630 10.20989 5.27457 0.358283 0.342604 -0.265456
10.64449 3.65267 14.20389 0.003069 0.016615 0.052459
12.87416 3.29222 6.74557 2.317849 -2.321471 -0.839890
10.27219 1.28241 6.74557 -2.305461 2.307113 -0.843821
12.50337 0.90145 14.22015 -0.002453 0.000022 0.044975
10.67102 3.66526 11.22916 -0.002532 0.006418 0.044167
12.87416 3.29222 9.68756 1.741749 -1.746123 0.173786
10.27219 1.28241 9.68756 -1.780654 1.771548 0.298451
12.48951 0.88723 11.23910 -0.012411 -0.004857 0.046537
10.56827 3.58830 8.21656 1.813185 1.818813 0.183185
12.97775 3.18497 12.74303 -0.010846 0.005973 0.040116
10.18005 1.36644 12.73940 0.018631 -0.012805 0.044126
12.57808 0.98633 8.21656 -1.821812 -1.804685 0.185109
10.56827 3.58830 5.27457 -0.351825 -0.351767 -0.261353
12.89545 3.26322 15.82152 -0.015549 0.028044 0.042344
10.25551 1.29695 15.80998 0.017667 -0.017547 0.053991
12.57808 0.98633 5.27457 0.343452 0.353430 -0.259885
10.69117 8.25578 14.20269 0.142413 0.144389 0.179027
12.87416 7.90400 6.74557 2.312453 -2.312975 -0.842788
10.27219 5.89419 6.74557 -2.316580 2.311505 -0.831069
12.50696 5.51020 14.20182 0.032129 0.032771 0.057204
10.66637 8.29054 11.23954 0.021416 0.022048 0.075426
12.87416 7.90400 9.68756 1.695945 -1.706987 0.182563
10.27219 5.89419 9.68756 -1.806261 1.810892 0.319669
12.49885 5.49381 11.23053 0.008187 0.003433 0.045011
10.56827 8.20008 8.21656 1.792974 1.801368 0.199325
12.98444 7.80134 12.72987 -0.032231 0.036561 0.070733
10.19456 5.96909 12.69764 0.008066 0.008011 0.028336
12.57808 5.59811 8.21656 -1.819847 -1.799005 0.184990
10.56827 8.20008 5.27457 -0.353790 -0.354419 -0.267496
12.91764 7.87184 15.78894 -0.199502 0.165164 0.265986
10.29013 5.86963 15.83174 0.020742 0.028019 0.080376
12.57808 5.59811 5.27457 0.347822 0.363197 -0.262819
10.64143 12.88488 14.21062 -0.018061 -0.026603 0.054822
12.87416 12.51578 6.74557 2.315647 -2.304729 -0.846941
10.27219 10.50597 6.74557 -2.309209 2.307777 -0.843396
12.50892 10.12949 14.23403 -0.193267 -0.213191 0.192396
10.65991 12.89425 11.23475 -0.006019 -0.005025 0.045544
12.87416 12.51578 9.68756 1.687481 -1.691551 0.157568
10.27219 10.50597 9.68756 -1.818235 1.759229 0.343760
12.48915 10.11581 11.23461 -0.018351 -0.024675 0.074528
10.56827 12.81186 8.21656 1.799971 1.796608 0.177290
12.97100 12.40841 12.74440 -0.008430 -0.015786 0.057107
10.18171 10.58462 12.74370 0.032843 -0.016200 0.069164
12.57808 10.20989 8.21656 -1.826953 -1.822434 0.185136
10.56827 12.81186 5.27457 -0.353609 -0.361177 -0.265452
12.89298 12.49626 15.81440 0.005063 -0.028833 0.033641
10.26815 10.52559 15.80212 0.219644 -0.271414 0.334258
12.57808 10.20989 5.27457 0.345339 0.343692 -0.262865
6.93309 9.15036 17.49688 3.473194 -1.219014 0.877389
6.51637 9.27075 20.42159 1.038306 0.178574 -1.215752
9.09314 8.97008 19.60081 -7.018383 -0.492721 -0.725345
5.36745 7.89570 20.11854 1.344104 -0.831364 -0.636533
6.96392 9.17961 22.14977 1.815168 -0.332951 -0.176578
5.82127 10.92016 19.98866 2.447906 -1.371589 -0.305861
9.88939 10.06706 19.46485 -6.016519 0.284084 0.144846
9.61977 7.69880 19.74565 -4.528934 1.980040 -0.867668
5.10075 7.89434 19.09499 -0.440093 -0.252206 -1.474649
5.74534 6.90999 20.39439 0.251810 -0.206032 -0.019443
4.49169 8.03727 20.68350 -1.446353 0.510620 1.109505
7.39418 8.22480 22.41120 0.505880 -0.507943 0.135867
7.63948 9.97649 22.37072 0.827017 0.659358 0.545476
6.12779 9.28148 22.75597 -2.092259 0.378933 1.281961
4.94778 11.01792 20.49399 -3.079638 0.217506 1.882169
6.41688 11.74611 20.22008 1.354712 1.454460 0.707724
5.62881 11.00637 18.98097 -0.576556 -0.030711 -2.695895
10.48462 10.16975 20.17846 5.807927 0.684445 6.792540
10.38108 9.90003 18.68302 4.848524 -0.706308 -7.038537
9.45489 11.00935 19.39461 -1.715944 1.681600 -0.479490
8.97915 6.90535 19.84894 -2.485346 -1.727632 0.567584
10.14152 7.42480 18.98553 3.981445 -1.652420 -5.465658
10.19458 7.74321 20.48972 5.197398 -0.301576 6.628115
8.28633 8.66536 17.80075 -3.634296 1.692327 0.184608
-----------------------------------------------------------------------------------
total drift: 0.067216 -0.030656 0.195542
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2002.1423634872 eV
energy without entropy= -2002.1788458049 energy(sigma->0) = -2002.15452426
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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 %