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 23:52:03
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 0.589- 182 1.83 87 1.85 172 1.99 73 1.99 178 2.25 83 2.29 3 3.23 56 3.35
24 3.35 8 3.37 72 3.38
2 0.171 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 0.006 0.164 0.459- 83 1.85 178 1.89 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 0.171 0.332 0.390- 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 0.004 0.166 0.331- 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 0.174 0.331 0.506- 96 1.84 77 1.85 82 1.95 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 0.004 0.166 0.212- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.171 0.332 0.622- 92 1.78 73 1.79 103 1.90 86 1.91 6 2.87 9 3.36 25 3.36 1 3.37
33 3.39
9 0.005 0.498 0.588- 198 1.84 103 1.85 188 1.98 89 1.98 99 2.25 194 2.26 11 3.21 8 3.36
56 3.37 16 3.37 64 3.38
10 0.171 0.666 0.272- 90 1.84 107 1.84 120 2.05 101 2.05 116 2.05 97 2.05 12 2.94
11 0.007 0.497 0.459- 99 1.85 194 1.88 93 1.97 192 1.98 95 2.18 190 2.24 13 3.16 9 3.21
14 3.46 6 3.47 54 3.47 62 3.47
12 0.171 0.666 0.390- 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 0.004 0.499 0.331- 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 0.173 0.663 0.506- 112 1.85 93 1.85 98 1.95 115 2.02 108 2.09 89 2.12 12 2.87 16 2.87
35 3.46 11 3.46 19 3.47 43 3.47
15 0.004 0.499 0.212- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.170 0.666 0.622- 108 1.79 89 1.79 102 1.90 119 1.90 14 2.87 17 3.36 33 3.36 9 3.37
41 3.39
17 0.004 0.832 0.589- 214 1.84 119 1.85 204 1.97 105 1.99 210 2.25 115 2.28 19 3.21 72 3.36
16 3.36 24 3.37 64 3.37
18 0.171 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 0.006 0.830 0.459- 115 1.84 210 1.89 208 1.97 109 1.98 111 2.19 206 2.24 21 3.17 17 3.21
62 3.46 70 3.46 22 3.46 14 3.47
20 0.171 0.999 0.390- 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 0.004 0.832 0.331- 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 0.172 0.998 0.506- 109 1.84 80 1.84 114 1.97 83 1.99 76 2.11 105 2.12 20 2.86 24 2.88
3 3.45 19 3.46 27 3.47
23 0.004 0.832 0.212- 216 1.84 117 1.84 202 2.05 107 2.05 21 2.94
24 0.170 1.000 0.622- 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 0.337 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 0.504 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 0.340 0.164 0.459- 131 1.84 82 1.89 125 1.97 80 1.98 127 2.18 78 2.24 29 3.16 25 3.21
30 3.46 6 3.46 22 3.47 46 3.47
28 0.504 0.332 0.390- 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 0.337 0.166 0.331- 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 0.506 0.330 0.506- 144 1.85 125 1.85 130 1.96 147 2.01 140 2.08 121 2.12 28 2.87 32 2.87
35 3.46 27 3.46 51 3.47 59 3.47
31 0.337 0.166 0.212- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.504 0.332 0.622- 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 0.340 0.501 0.590- 102 1.85 151 1.86 137 1.91 92 2.03 98 2.28 147 2.29 35 3.23 40 3.35
32 3.36 16 3.36 8 3.39
34 0.504 0.666 0.272- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.341 0.498 0.459- 147 1.85 98 1.89 141 1.96 96 2.00 143 2.19 94 2.25 37 3.18 33 3.23
14 3.46 30 3.46 6 3.47 38 3.47
36 0.504 0.666 0.390- 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 0.337 0.499 0.331- 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 0.507 0.664 0.510- 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 0.337 0.499 0.212- 149 1.84 104 1.84 90 2.05 139 2.05 37 2.94
40 0.500 0.668 0.631- 217 1.85 137 1.88 156 1.90 167 1.91 150 2.01 38 3.01 33 3.35 65 3.38
41 3.48
41 0.333 0.837 0.586- 167 1.79 118 1.87 153 2.00 108 2.00 114 2.16 163 2.26 43 3.16 24 3.32
48 3.38 16 3.39 40 3.48
42 0.504 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 0.340 0.830 0.458- 163 1.84 114 1.90 112 1.98 157 1.98 159 2.17 110 2.23 45 3.15 41 3.16
46 3.47 14 3.47
44 0.504 0.999 0.390- 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 0.337 0.832 0.331- 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 0.507 0.997 0.506- 157 1.85 128 1.85 162 1.95 131 2.02 153 2.09 124 2.12 44 2.87 48 2.87
67 3.46 51 3.46 43 3.47 27 3.47
47 0.337 0.832 0.212- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.504 0.999 0.622- 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 0.671 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 0.837 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 0.673 0.163 0.459- 179 1.85 130 1.88 128 1.97 173 1.98 175 2.18 126 2.24 53 3.17 49 3.21
46 3.46 70 3.46 54 3.47 30 3.47
52 0.837 0.332 0.390- 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 0.671 0.166 0.331- 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 0.840 0.330 0.506- 192 1.85 173 1.85 178 1.95 195 2.00 188 2.11 169 2.12 52 2.86 56 2.88
3 3.45 51 3.47 11 3.47
55 0.671 0.166 0.212- 181 1.84 136 1.84 171 2.05 122 2.05 53 2.94
56 0.837 0.332 0.622- 169 1.79 188 1.79 199 1.85 182 1.92 54 2.88 57 3.33 1 3.35 49 3.36
9 3.37
57 0.673 0.497 0.586- 150 1.75 199 1.91 185 2.00 140 2.00 146 2.22 195 2.24 59 3.17 56 3.33
64 3.37 32 3.38
58 0.837 0.666 0.272- 186 1.84 203 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.673 0.497 0.458- 195 1.85 146 1.90 189 1.97 144 1.98 191 2.18 142 2.22 61 3.15 57 3.17
30 3.47 62 3.47
60 0.837 0.666 0.390- 190 1.84 207 1.84 208 2.01 189 2.02 193 2.05 212 2.05 62 2.88 58 2.94
61 0.671 0.499 0.331- 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 0.840 0.664 0.507- 189 1.85 208 1.85 194 1.96 211 2.01 185 2.09 204 2.12 60 2.88 64 2.88
19 3.46 67 3.46 11 3.47 59 3.47
63 0.671 0.499 0.212- 197 1.84 152 1.84 187 2.05 138 2.05 61 2.94
64 0.837 0.665 0.623- 185 1.79 204 1.80 215 1.90 198 1.91 62 2.88 17 3.37 57 3.37 9 3.38
65 3.38
65 0.667 0.829 0.590- 215 1.85 166 1.86 156 1.91 201 2.05 162 2.27 211 2.29 67 3.23 48 3.36
64 3.38 40 3.38 72 3.40
66 0.837 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 0.672 0.829 0.459- 211 1.84 162 1.89 160 1.96 205 1.99 207 2.19 158 2.25 69 3.18 65 3.23
46 3.46 62 3.46 38 3.47 70 3.47
68 0.837 0.999 0.390- 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 0.671 0.832 0.331- 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 0.839 0.996 0.506- 205 1.84 176 1.85 210 1.95 179 2.01 201 2.11 172 2.13 72 2.87 68 2.87
19 3.46 51 3.46 67 3.47
71 0.671 0.832 0.212- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.836 0.998 0.622- 201 1.78 172 1.79 183 1.90 214 1.91 70 2.87 49 3.36 17 3.36 1 3.38
65 3.40
73 0.104 0.265 0.573- 8 1.79 1 1.99 6 2.13
74 0.265 0.238 0.272- 2 1.84 31 2.05 29 2.05
75 0.077 0.093 0.272- 18 1.84 7 2.05 5 2.05
76 0.237 0.066 0.573- 24 1.79 25 1.98 22 2.11
77 0.105 0.266 0.453- 6 1.85 3 1.98 4 2.02
78 0.265 0.238 0.390- 4 1.84 29 2.05 27 2.24
79 0.077 0.093 0.390- 20 1.84 5 2.05 3 2.19
80 0.237 0.065 0.453- 22 1.84 27 1.98 20 2.01
81 0.098 0.260 0.331- 5 1.84 4 2.05 2 2.05
82 0.273 0.231 0.514- 27 1.89 6 1.95 25 2.25
83 0.070 0.099 0.513- 3 1.85 22 1.99 1 2.29
84 0.243 0.072 0.331- 29 1.84 20 2.05 18 2.05
85 0.098 0.260 0.212- 7 1.84 2 2.05
86 0.266 0.236 0.638- 25 1.84 8 1.91
87 0.075 0.095 0.638- 1 1.85 24 1.90
88 0.243 0.072 0.212- 31 1.84 18 2.05
89 0.104 0.598 0.573- 16 1.79 9 1.98 14 2.12
90 0.265 0.572 0.272- 10 1.84 39 2.05 37 2.05
91 0.077 0.426 0.272- 2 1.84 15 2.05 13 2.05
92 0.238 0.399 0.573- 8 1.78 33 2.03 6 2.11
93 0.105 0.599 0.453- 14 1.85 11 1.97 12 2.01
94 0.265 0.572 0.390- 12 1.84 37 2.05 35 2.25
95 0.077 0.426 0.390- 4 1.84 13 2.05 11 2.18
96 0.237 0.398 0.453- 6 1.84 35 2.00 4 2.02
97 0.098 0.593 0.331- 13 1.84 12 2.05 10 2.05
98 0.272 0.564 0.514- 35 1.89 14 1.95 33 2.28
99 0.071 0.433 0.514- 11 1.85 6 2.01 9 2.25
100 0.243 0.405 0.331- 37 1.84 4 2.05 2 2.05
101 0.098 0.593 0.212- 15 1.84 10 2.05
102 0.264 0.570 0.638- 33 1.85 16 1.90
103 0.075 0.427 0.638- 9 1.85 8 1.90
104 0.243 0.405 0.212- 39 1.84 2 2.05
105 0.103 0.932 0.573- 24 1.79 17 1.99 22 2.12
106 0.265 0.905 0.272- 18 1.84 47 2.05 45 2.05
107 0.077 0.760 0.272- 10 1.84 23 2.05 21 2.05
108 0.235 0.733 0.572- 16 1.79 41 2.00 14 2.09
109 0.105 0.933 0.453- 22 1.84 19 1.98 20 2.01
110 0.265 0.905 0.390- 20 1.84 45 2.05 43 2.23
111 0.077 0.760 0.390- 12 1.84 21 2.05 19 2.19
112 0.237 0.731 0.453- 14 1.85 43 1.98 12 2.01
113 0.098 0.926 0.331- 21 1.84 20 2.05 18 2.05
114 0.272 0.898 0.513- 43 1.90 22 1.97 41 2.16
115 0.070 0.766 0.513- 19 1.84 14 2.02 17 2.28
116 0.243 0.738 0.331- 45 1.84 12 2.05 10 2.05
117 0.098 0.926 0.212- 23 1.84 18 2.05
118 0.263 0.906 0.638- 41 1.87 24 1.87
119 0.075 0.761 0.638- 17 1.85 16 1.90
120 0.243 0.738 0.212- 47 1.84 10 2.05
121 0.437 0.264 0.573- 32 1.79 25 1.98 30 2.12
122 0.598 0.238 0.272- 26 1.84 55 2.05 53 2.05
123 0.410 0.093 0.272- 42 1.84 31 2.05 29 2.05
124 0.572 0.066 0.573- 48 1.79 49 1.98 46 2.12
125 0.438 0.266 0.453- 30 1.85 27 1.97 28 2.01
126 0.598 0.238 0.390- 28 1.84 53 2.05 51 2.24
127 0.410 0.093 0.390- 44 1.84 29 2.05 27 2.18
128 0.571 0.064 0.453- 46 1.85 51 1.97 44 2.01
129 0.431 0.260 0.331- 29 1.84 28 2.05 26 2.05
130 0.605 0.230 0.513- 51 1.88 30 1.96 49 2.26
131 0.404 0.100 0.513- 27 1.84 46 2.02 25 2.27
132 0.577 0.072 0.331- 53 1.84 44 2.05 42 2.05
133 0.431 0.260 0.212- 31 1.84 26 2.05
134 0.599 0.236 0.638- 49 1.85 32 1.91
135 0.409 0.094 0.638- 25 1.85 48 1.90
136 0.577 0.072 0.212- 55 1.84 42 2.05
137 0.436 0.597 0.577- 40 1.88 33 1.91 38 2.13
138 0.598 0.572 0.272- 34 1.84 63 2.05 61 2.05
139 0.410 0.426 0.272- 26 1.84 39 2.05 37 2.05
140 0.572 0.396 0.572- 32 1.78 57 2.00 30 2.08
141 0.439 0.600 0.455- 38 1.88 35 1.96 36 2.04
142 0.598 0.572 0.390- 36 1.84 61 2.05 59 2.22
143 0.410 0.426 0.390- 28 1.84 37 2.05 35 2.19
144 0.570 0.398 0.453- 30 1.85 59 1.98 28 2.01
145 0.431 0.593 0.331- 37 1.84 36 2.05 34 2.05
146 0.606 0.564 0.514- 59 1.90 38 1.96 57 2.22
147 0.404 0.433 0.514- 35 1.85 30 2.01 33 2.29
148 0.577 0.405 0.331- 61 1.84 28 2.05 26 2.05
149 0.431 0.593 0.212- 39 1.84 34 2.05
150 0.604 0.566 0.631- 57 1.75 40 2.01
151 0.409 0.425 0.638- 33 1.86 32 1.89
152 0.577 0.405 0.212- 63 1.84 26 2.05
153 0.436 0.934 0.572- 48 1.79 41 2.00 46 2.09
154 0.598 0.905 0.272- 42 1.84 71 2.05 69 2.05
155 0.410 0.760 0.272- 34 1.84 47 2.05 45 2.05
156 0.572 0.733 0.577- 40 1.90 65 1.91 38 2.12
157 0.438 0.933 0.453- 46 1.85 43 1.98 44 2.01
158 0.598 0.905 0.390- 44 1.84 69 2.05 67 2.25
159 0.410 0.760 0.390- 36 1.84 45 2.05 43 2.17
160 0.570 0.731 0.454- 38 1.87 67 1.96 36 2.04
161 0.431 0.926 0.331- 45 1.84 44 2.05 42 2.05
162 0.605 0.897 0.514- 67 1.89 46 1.95 65 2.27
163 0.403 0.766 0.513- 43 1.84 38 2.01 41 2.26
164 0.577 0.738 0.331- 69 1.84 36 2.05 34 2.05
165 0.431 0.926 0.212- 47 1.84 42 2.05
166 0.599 0.905 0.638- 65 1.86 48 1.89
167 0.404 0.766 0.631- 41 1.79 40 1.91
168 0.577 0.738 0.212- 71 1.84 34 2.05
169 0.770 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 0.743 0.093 0.272- 66 1.84 55 2.05 53 2.05
172 0.905 0.065 0.574- 72 1.79 1 1.99 70 2.13
173 0.772 0.265 0.453- 54 1.85 51 1.98 52 2.01
174 0.931 0.238 0.390- 52 1.84 5 2.05 3 2.23
175 0.743 0.093 0.390- 68 1.84 53 2.05 51 2.18
176 0.904 0.064 0.453- 70 1.85 3 1.98 68 2.02
177 0.765 0.260 0.331- 53 1.84 52 2.05 50 2.05
178 0.939 0.230 0.514- 3 1.89 54 1.95 1 2.25
179 0.737 0.099 0.514- 51 1.85 70 2.01 49 2.26
180 0.910 0.072 0.331- 5 1.84 68 2.05 66 2.05
181 0.765 0.260 0.212- 55 1.84 50 2.05
182 0.933 0.236 0.638- 1 1.83 56 1.92
183 0.742 0.094 0.638- 49 1.85 72 1.90
184 0.910 0.072 0.212- 7 1.84 66 2.05
185 0.774 0.597 0.573- 64 1.79 57 2.00 62 2.09
186 0.931 0.572 0.272- 58 1.84 15 2.05 13 2.05
187 0.743 0.426 0.272- 50 1.84 63 2.05 61 2.05
188 0.905 0.399 0.573- 56 1.79 9 1.98 54 2.11
189 0.772 0.600 0.453- 62 1.85 59 1.97 60 2.02
190 0.931 0.572 0.390- 60 1.84 13 2.05 11 2.24
191 0.743 0.426 0.390- 52 1.84 61 2.05 59 2.18
192 0.904 0.397 0.453- 54 1.85 11 1.98 52 2.01
193 0.765 0.593 0.331- 61 1.84 60 2.05 58 2.05
194 0.940 0.564 0.513- 11 1.88 62 1.96 9 2.26
195 0.738 0.432 0.512- 59 1.85 54 2.00 57 2.24
196 0.910 0.405 0.331- 13 1.84 52 2.05 50 2.05
197 0.765 0.593 0.212- 63 1.84 58 2.05
198 0.934 0.570 0.637- 9 1.84 64 1.91
199 0.745 0.425 0.639- 56 1.85 57 1.91
200 0.910 0.405 0.212- 15 1.84 50 2.05
201 0.770 0.931 0.573- 72 1.78 65 2.05 70 2.11
202 0.931 0.905 0.272- 66 1.84 23 2.05 21 2.05
203 0.743 0.760 0.272- 58 1.84 71 2.05 69 2.05
204 0.905 0.733 0.574- 64 1.80 17 1.97 62 2.12
205 0.771 0.932 0.453- 70 1.84 67 1.99 68 2.02
206 0.931 0.905 0.390- 68 1.84 21 2.05 19 2.24
207 0.743 0.760 0.390- 60 1.84 69 2.05 67 2.19
208 0.904 0.732 0.453- 62 1.85 19 1.97 60 2.01
209 0.765 0.926 0.331- 69 1.84 68 2.05 66 2.05
210 0.939 0.897 0.514- 19 1.89 70 1.95 17 2.25
211 0.737 0.765 0.514- 67 1.84 62 2.01 65 2.29
212 0.910 0.738 0.331- 21 1.84 60 2.05 58 2.05
213 0.765 0.926 0.212- 71 1.84 66 2.05
214 0.933 0.904 0.638- 17 1.84 72 1.91
215 0.743 0.761 0.638- 65 1.85 64 1.90
216 0.910 0.738 0.212- 23 1.84 58 2.05
217 0.500 0.659 0.706- 40 1.85
218 0.472 0.665 0.832- 221 1.81 220 1.83 222 1.85
219 0.636 0.648 0.801- 223 1.38 224 1.40
220 0.393 0.563 0.817- 227 1.06 225 1.07 226 1.09 218 1.83
221 0.496 0.661 0.904- 230 1.05 229 1.08 228 1.08 218 1.81
222 0.420 0.783 0.812- 231 1.04 233 1.05 232 1.06 218 1.85
223 0.693 0.728 0.791- 234 0.98 235 0.98 236 1.05 219 1.38
224 0.679 0.556 0.804- 239 0.98 238 1.00 237 1.04 219 1.40
225 0.378 0.562 0.775- 220 1.07
226 0.421 0.492 0.829- 220 1.09
227 0.326 0.571 0.838- 220 1.06
228 0.528 0.593 0.917- 221 1.08
229 0.543 0.720 0.915- 221 1.08
230 0.432 0.668 0.927- 221 1.05
231 0.352 0.788 0.830- 222 1.04
232 0.460 0.844 0.824- 222 1.06
233 0.412 0.787 0.770- 222 1.05
234 0.744 0.735 0.818- 223 0.98
235 0.723 0.718 0.756- 223 0.98
236 0.658 0.796 0.791- 223 1.05
237 0.633 0.498 0.812- 224 1.04
238 0.711 0.538 0.770- 224 1.00
239 0.729 0.559 0.832- 224 0.98
240 0.580 0.619 0.718-
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)
0.003230460 0.166132540 0.589217520
0.170709340 0.332438180 0.271708600
0.005900180 0.163899660 0.458822020
0.170709340 0.332438180 0.390490690
0.004042670 0.165771510 0.331099650
0.173954300 0.330875120 0.506220960
0.004042670 0.165771510 0.212317560
0.171277570 0.332440010 0.622085010
0.004661580 0.498005160 0.588349100
0.170709340 0.665771510 0.271708600
0.006568680 0.496821110 0.458837080
0.170709340 0.665771510 0.390490690
0.004042670 0.499104850 0.331099650
0.173041120 0.663221930 0.506262100
0.004042670 0.499104850 0.212317560
0.170474660 0.665762510 0.622181520
0.003637630 0.832154790 0.588794660
0.170709340 0.999104850 0.271708600
0.005845380 0.830101500 0.459005110
0.170709340 0.999104850 0.390490690
0.004042670 0.832438180 0.331099650
0.171531960 0.997979350 0.505977240
0.004042670 0.832438180 0.212317560
0.169584050 0.999878130 0.622119960
0.337102260 0.165439500 0.588578060
0.504042670 0.332438180 0.271708600
0.339756920 0.163698630 0.458840410
0.504042670 0.332438180 0.390490690
0.337376000 0.165771510 0.331099650
0.506189760 0.330227550 0.506219220
0.337376000 0.165771510 0.212317560
0.504286250 0.331618740 0.622078620
0.339880100 0.501086310 0.589982400
0.504042670 0.665771510 0.271708600
0.341021480 0.498163930 0.459458730
0.504042670 0.665771510 0.390490690
0.337376000 0.499104850 0.331099650
0.506604290 0.663847160 0.509834710
0.337376000 0.499104850 0.212317560
0.499953850 0.667501890 0.631120130
0.332735510 0.836861450 0.585704310
0.504042670 0.999104850 0.271708600
0.339989800 0.829717370 0.458266650
0.504042670 0.999104850 0.390490690
0.337376000 0.832438180 0.331099650
0.506510570 0.996544780 0.506232510
0.337376000 0.832438180 0.212317560
0.503516010 0.998883770 0.622188480
0.670978020 0.165078680 0.588678410
0.837376000 0.332438180 0.271708600
0.672808800 0.163299930 0.458908630
0.837376000 0.332438180 0.390490690
0.670709340 0.165771510 0.331099650
0.839840280 0.329818330 0.506025020
0.670709340 0.165771510 0.212317560
0.836919610 0.332359700 0.622112470
0.672888170 0.496916480 0.586325330
0.837376000 0.665771510 0.271708600
0.672669420 0.497417020 0.458221470
0.837376000 0.665771510 0.390490690
0.670709340 0.499104850 0.331099650
0.839859080 0.663614000 0.506569220
0.670709340 0.499104850 0.212317560
0.837440120 0.664566850 0.622870240
0.667245050 0.829311630 0.589653670
0.837376000 0.999104850 0.271708600
0.672072840 0.828865200 0.459385900
0.837376000 0.999104850 0.390490690
0.670709340 0.832438180 0.331099650
0.838734510 0.996137270 0.506305420
0.670709340 0.832438180 0.212317560
0.836494620 0.998019250 0.622043190
0.103989940 0.264641570 0.573430960
0.264742670 0.238404850 0.271708600
0.076676000 0.093138180 0.271708600
0.237477280 0.066270360 0.572854880
0.105239060 0.266053920 0.453155670
0.264742670 0.238404850 0.390490690
0.076676000 0.093138180 0.390490690
0.236806570 0.064891500 0.452854540
0.098076000 0.259804850 0.331099650
0.272527390 0.230916200 0.513784570
0.070324730 0.099196230 0.513341180
0.243342670 0.071738180 0.331099650
0.098076000 0.259804850 0.212317560
0.265959530 0.236105720 0.637518090
0.074653790 0.094814420 0.638120100
0.243342670 0.071738180 0.212317560
0.103954150 0.597923910 0.573180690
0.264742670 0.571738180 0.271708600
0.076676000 0.426471510 0.271708600
0.238277290 0.399034710 0.573298000
0.105233430 0.599023440 0.452780180
0.264742670 0.571738180 0.390490690
0.076676000 0.426471510 0.390490690
0.237443670 0.398276020 0.452961710
0.098076000 0.593138180 0.331099650
0.272395550 0.564375550 0.514019220
0.070693640 0.432699970 0.513693130
0.243342670 0.405071510 0.331099650
0.098076000 0.593138180 0.212317560
0.264346970 0.570207190 0.638258410
0.075485990 0.426757940 0.637599780
0.243342670 0.405071510 0.212317560
0.103144760 0.931968790 0.572961040
0.264742670 0.905071510 0.271708600
0.076676000 0.759804850 0.271708600
0.235249770 0.733124620 0.572429340
0.104674530 0.932849420 0.452803800
0.264742670 0.905071510 0.390490690
0.076676000 0.759804850 0.390490690
0.237013350 0.731312160 0.452926160
0.098076000 0.926471510 0.331099650
0.271647990 0.897886650 0.512844930
0.069885710 0.765625750 0.513351350
0.243342670 0.738404850 0.331099650
0.098076000 0.926471510 0.212317560
0.263343790 0.906198280 0.637897890
0.075179640 0.760748950 0.637810080
0.243342670 0.738404850 0.212317560
0.436955180 0.264273390 0.573156580
0.598076000 0.238404850 0.271708600
0.410009340 0.093138180 0.271708600
0.571578330 0.065681780 0.573275730
0.438217270 0.265971300 0.452771030
0.598076000 0.238404850 0.390490690
0.410009340 0.093138180 0.390490690
0.570713120 0.064429570 0.452782150
0.431409340 0.259804850 0.331099650
0.605328070 0.230197030 0.513331670
0.403947790 0.099656560 0.513250400
0.576676000 0.071738180 0.331099650
0.431409340 0.259804850 0.212317560
0.599262320 0.235655890 0.637671440
0.408517600 0.094277640 0.637648040
0.576676000 0.071738180 0.212317560
0.436078430 0.597453570 0.576919320
0.598076000 0.571738180 0.271708600
0.410009340 0.426471510 0.271708600
0.572102510 0.395886010 0.572425740
0.439295320 0.599896580 0.454525780
0.598076000 0.571738180 0.390490690
0.410009340 0.426471510 0.390490690
0.570330790 0.398039440 0.452902870
0.431409340 0.593138180 0.331099650
0.606118360 0.563568930 0.513964970
0.404277550 0.432652550 0.513944820
0.576676000 0.405071510 0.331099650
0.431409340 0.593138180 0.212317560
0.604164340 0.566048590 0.631453030
0.409182270 0.425308410 0.638408560
0.576676000 0.405071510 0.212317560
0.436299660 0.934367610 0.572235730
0.598076000 0.905071510 0.271708600
0.410009340 0.759804850 0.271708600
0.571546690 0.732804390 0.576959980
0.438375700 0.932710790 0.452870020
0.598076000 0.905071510 0.390490690
0.410009340 0.759804850 0.390490690
0.569977560 0.730538510 0.454441790
0.431409340 0.926471510 0.331099650
0.605141410 0.897114950 0.513945830
0.403372740 0.766302980 0.513309790
0.576676000 0.738404850 0.331099650
0.431409340 0.926471510 0.212317560
0.598542590 0.904938370 0.638437020
0.403697900 0.766334310 0.631415910
0.576676000 0.738404850 0.212317560
0.770292340 0.264481370 0.572878040
0.931409340 0.238404850 0.271708600
0.743342670 0.093138180 0.271708600
0.904597870 0.065459900 0.573514620
0.772312990 0.265242500 0.452763070
0.931409340 0.238404850 0.390490690
0.743342670 0.093138180 0.390490690
0.903664600 0.064494620 0.453163690
0.764742670 0.259804850 0.331099650
0.939083290 0.230461810 0.513961150
0.736834770 0.099030390 0.513746760
0.910009340 0.071738180 0.331099650
0.764742670 0.259804850 0.212317560
0.932912610 0.236363850 0.638129720
0.742199650 0.094069120 0.637696180
0.910009340 0.071738180 0.212317560
0.773791080 0.597178270 0.572616660
0.931409340 0.571738180 0.271708600
0.743342670 0.426471510 0.271708600
0.904869530 0.398850910 0.572809940
0.771888140 0.599519090 0.453065480
0.931409340 0.571738180 0.390490690
0.743342670 0.426471510 0.390490690
0.904423190 0.397399160 0.452810360
0.764742670 0.593138180 0.331099650
0.939549460 0.564164900 0.513340070
0.737919300 0.431725830 0.511947970
0.910009340 0.405071510 0.331099650
0.764742670 0.593138180 0.212317560
0.934314580 0.569632000 0.637123360
0.744608370 0.424839860 0.638586080
0.910009340 0.405071510 0.212317560
0.770126240 0.931375470 0.573200720
0.931409340 0.905071510 0.271708600
0.743342670 0.759804850 0.271708600
0.905104720 0.732578430 0.573759950
0.771470300 0.932323700 0.452983260
0.931409340 0.905071510 0.390490690
0.743342670 0.759804850 0.390490690
0.903711680 0.731527990 0.452901680
0.764742670 0.926471510 0.331099650
0.938641260 0.897182080 0.513900110
0.736962880 0.765277060 0.513886490
0.910009340 0.738404850 0.331099650
0.764742670 0.926471510 0.212317560
0.932952160 0.903547310 0.637757990
0.743347190 0.760665400 0.637848420
0.910009340 0.738404850 0.212317560
0.499500090 0.658999110 0.705795170
0.472405950 0.665120490 0.832359020
0.636156790 0.647749900 0.801460320
0.393112520 0.562761190 0.816853200
0.496355190 0.661285210 0.904283440
0.419874030 0.782583640 0.812228150
0.692895770 0.728019040 0.791476220
0.678857250 0.556309910 0.804301000
0.378217460 0.561888630 0.774544040
0.421380240 0.492272900 0.829046800
0.326390360 0.571495640 0.837652500
0.528499390 0.593258300 0.916574850
0.542982100 0.720459870 0.915018000
0.431776200 0.667876600 0.926503860
0.352295770 0.787704140 0.829967230
0.459874850 0.844330720 0.823845230
0.411517660 0.787399880 0.770306620
0.744491340 0.735393340 0.818216510
0.722708630 0.717515550 0.755996590
0.658214570 0.795827530 0.791117120
0.633097680 0.497968370 0.811884030
0.711405290 0.537679610 0.769822260
0.728931750 0.559052650 0.832456330
0.579528360 0.619065820 0.718175190
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
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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)
0.00323046 0.16613254 0.58921752
0.17070934 0.33243818 0.27170860
0.00590018 0.16389966 0.45882202
0.17070934 0.33243818 0.39049069
0.00404267 0.16577151 0.33109965
0.17395430 0.33087512 0.50622096
0.00404267 0.16577151 0.21231756
0.17127757 0.33244001 0.62208501
0.00466158 0.49800516 0.58834910
0.17070934 0.66577151 0.27170860
0.00656868 0.49682111 0.45883708
0.17070934 0.66577151 0.39049069
0.00404267 0.49910485 0.33109965
0.17304112 0.66322193 0.50626210
0.00404267 0.49910485 0.21231756
0.17047466 0.66576251 0.62218152
0.00363763 0.83215479 0.58879466
0.17070934 0.99910485 0.27170860
0.00584538 0.83010150 0.45900511
0.17070934 0.99910485 0.39049069
0.00404267 0.83243818 0.33109965
0.17153196 0.99797935 0.50597724
0.00404267 0.83243818 0.21231756
0.16958405 0.99987813 0.62211996
0.33710226 0.16543950 0.58857806
0.50404267 0.33243818 0.27170860
0.33975692 0.16369863 0.45884041
0.50404267 0.33243818 0.39049069
0.33737600 0.16577151 0.33109965
0.50618976 0.33022755 0.50621922
0.33737600 0.16577151 0.21231756
0.50428625 0.33161874 0.62207862
0.33988010 0.50108631 0.58998240
0.50404267 0.66577151 0.27170860
0.34102148 0.49816393 0.45945873
0.50404267 0.66577151 0.39049069
0.33737600 0.49910485 0.33109965
0.50660429 0.66384716 0.50983471
0.33737600 0.49910485 0.21231756
0.49995385 0.66750189 0.63112013
0.33273551 0.83686145 0.58570431
0.50404267 0.99910485 0.27170860
0.33998980 0.82971737 0.45826665
0.50404267 0.99910485 0.39049069
0.33737600 0.83243818 0.33109965
0.50651057 0.99654478 0.50623251
0.33737600 0.83243818 0.21231756
0.50351601 0.99888377 0.62218848
0.67097802 0.16507868 0.58867841
0.83737600 0.33243818 0.27170860
0.67280880 0.16329993 0.45890863
0.83737600 0.33243818 0.39049069
0.67070934 0.16577151 0.33109965
0.83984028 0.32981833 0.50602502
0.67070934 0.16577151 0.21231756
0.83691961 0.33235970 0.62211247
0.67288817 0.49691648 0.58632533
0.83737600 0.66577151 0.27170860
0.67266942 0.49741702 0.45822147
0.83737600 0.66577151 0.39049069
0.67070934 0.49910485 0.33109965
0.83985908 0.66361400 0.50656922
0.67070934 0.49910485 0.21231756
0.83744012 0.66456685 0.62287024
0.66724505 0.82931163 0.58965367
0.83737600 0.99910485 0.27170860
0.67207284 0.82886520 0.45938590
0.83737600 0.99910485 0.39049069
0.67070934 0.83243818 0.33109965
0.83873451 0.99613727 0.50630542
0.67070934 0.83243818 0.21231756
0.83649462 0.99801925 0.62204319
0.10398994 0.26464157 0.57343096
0.26474267 0.23840485 0.27170860
0.07667600 0.09313818 0.27170860
0.23747728 0.06627036 0.57285488
0.10523906 0.26605392 0.45315567
0.26474267 0.23840485 0.39049069
0.07667600 0.09313818 0.39049069
0.23680657 0.06489150 0.45285454
0.09807600 0.25980485 0.33109965
0.27252739 0.23091620 0.51378457
0.07032473 0.09919623 0.51334118
0.24334267 0.07173818 0.33109965
0.09807600 0.25980485 0.21231756
0.26595953 0.23610572 0.63751809
0.07465379 0.09481442 0.63812010
0.24334267 0.07173818 0.21231756
0.10395415 0.59792391 0.57318069
0.26474267 0.57173818 0.27170860
0.07667600 0.42647151 0.27170860
0.23827729 0.39903471 0.57329800
0.10523343 0.59902344 0.45278018
0.26474267 0.57173818 0.39049069
0.07667600 0.42647151 0.39049069
0.23744367 0.39827602 0.45296171
0.09807600 0.59313818 0.33109965
0.27239555 0.56437555 0.51401922
0.07069364 0.43269997 0.51369313
0.24334267 0.40507151 0.33109965
0.09807600 0.59313818 0.21231756
0.26434697 0.57020719 0.63825841
0.07548599 0.42675794 0.63759978
0.24334267 0.40507151 0.21231756
0.10314476 0.93196879 0.57296104
0.26474267 0.90507151 0.27170860
0.07667600 0.75980485 0.27170860
0.23524977 0.73312462 0.57242934
0.10467453 0.93284942 0.45280380
0.26474267 0.90507151 0.39049069
0.07667600 0.75980485 0.39049069
0.23701335 0.73131216 0.45292616
0.09807600 0.92647151 0.33109965
0.27164799 0.89788665 0.51284493
0.06988571 0.76562575 0.51335135
0.24334267 0.73840485 0.33109965
0.09807600 0.92647151 0.21231756
0.26334379 0.90619828 0.63789789
0.07517964 0.76074895 0.63781008
0.24334267 0.73840485 0.21231756
0.43695518 0.26427339 0.57315658
0.59807600 0.23840485 0.27170860
0.41000934 0.09313818 0.27170860
0.57157833 0.06568178 0.57327573
0.43821727 0.26597130 0.45277103
0.59807600 0.23840485 0.39049069
0.41000934 0.09313818 0.39049069
0.57071312 0.06442957 0.45278215
0.43140934 0.25980485 0.33109965
0.60532807 0.23019703 0.51333167
0.40394779 0.09965656 0.51325040
0.57667600 0.07173818 0.33109965
0.43140934 0.25980485 0.21231756
0.59926232 0.23565589 0.63767144
0.40851760 0.09427764 0.63764804
0.57667600 0.07173818 0.21231756
0.43607843 0.59745357 0.57691932
0.59807600 0.57173818 0.27170860
0.41000934 0.42647151 0.27170860
0.57210251 0.39588601 0.57242574
0.43929532 0.59989658 0.45452578
0.59807600 0.57173818 0.39049069
0.41000934 0.42647151 0.39049069
0.57033079 0.39803944 0.45290287
0.43140934 0.59313818 0.33109965
0.60611836 0.56356893 0.51396497
0.40427755 0.43265255 0.51394482
0.57667600 0.40507151 0.33109965
0.43140934 0.59313818 0.21231756
0.60416434 0.56604859 0.63145303
0.40918227 0.42530841 0.63840856
0.57667600 0.40507151 0.21231756
0.43629966 0.93436761 0.57223573
0.59807600 0.90507151 0.27170860
0.41000934 0.75980485 0.27170860
0.57154669 0.73280439 0.57695998
0.43837570 0.93271079 0.45287002
0.59807600 0.90507151 0.39049069
0.41000934 0.75980485 0.39049069
0.56997756 0.73053851 0.45444179
0.43140934 0.92647151 0.33109965
0.60514141 0.89711495 0.51394583
0.40337274 0.76630298 0.51330979
0.57667600 0.73840485 0.33109965
0.43140934 0.92647151 0.21231756
0.59854259 0.90493837 0.63843702
0.40369790 0.76633431 0.63141591
0.57667600 0.73840485 0.21231756
0.77029234 0.26448137 0.57287804
0.93140934 0.23840485 0.27170860
0.74334267 0.09313818 0.27170860
0.90459787 0.06545990 0.57351462
0.77231299 0.26524250 0.45276307
0.93140934 0.23840485 0.39049069
0.74334267 0.09313818 0.39049069
0.90366460 0.06449462 0.45316369
0.76474267 0.25980485 0.33109965
0.93908329 0.23046181 0.51396115
0.73683477 0.09903039 0.51374676
0.91000934 0.07173818 0.33109965
0.76474267 0.25980485 0.21231756
0.93291261 0.23636385 0.63812972
0.74219965 0.09406912 0.63769618
0.91000934 0.07173818 0.21231756
0.77379108 0.59717827 0.57261666
0.93140934 0.57173818 0.27170860
0.74334267 0.42647151 0.27170860
0.90486953 0.39885091 0.57280994
0.77188814 0.59951909 0.45306548
0.93140934 0.57173818 0.39049069
0.74334267 0.42647151 0.39049069
0.90442319 0.39739916 0.45281036
0.76474267 0.59313818 0.33109965
0.93954946 0.56416490 0.51334007
0.73791930 0.43172583 0.51194797
0.91000934 0.40507151 0.33109965
0.76474267 0.59313818 0.21231756
0.93431458 0.56963200 0.63712336
0.74460837 0.42483986 0.63858608
0.91000934 0.40507151 0.21231756
0.77012624 0.93137547 0.57320072
0.93140934 0.90507151 0.27170860
0.74334267 0.75980485 0.27170860
0.90510472 0.73257843 0.57375995
0.77147030 0.93232370 0.45298326
0.93140934 0.90507151 0.39049069
0.74334267 0.75980485 0.39049069
0.90371168 0.73152799 0.45290168
0.76474267 0.92647151 0.33109965
0.93864126 0.89718208 0.51390011
0.73696288 0.76527706 0.51388649
0.91000934 0.73840485 0.33109965
0.76474267 0.92647151 0.21231756
0.93295216 0.90354731 0.63775799
0.74334719 0.76066540 0.63784842
0.91000934 0.73840485 0.21231756
0.49950009 0.65899911 0.70579517
0.47240595 0.66512049 0.83235902
0.63615679 0.64774990 0.80146032
0.39311252 0.56276119 0.81685320
0.49635519 0.66128521 0.90428344
0.41987403 0.78258364 0.81222815
0.69289577 0.72801904 0.79147622
0.67885725 0.55630991 0.80430100
0.37821746 0.56188863 0.77454404
0.42138024 0.49227290 0.82904680
0.32639036 0.57149564 0.83765250
0.52849939 0.59325830 0.91657485
0.54298210 0.72045987 0.91501800
0.43177620 0.66787660 0.92650386
0.35229577 0.78770414 0.82996723
0.45987485 0.84433072 0.82384523
0.41151766 0.78739988 0.77030662
0.74449134 0.73539334 0.81821651
0.72270863 0.71751555 0.75599659
0.65821457 0.79582753 0.79111712
0.63309768 0.49796837 0.81188403
0.71140529 0.53767961 0.76982226
0.72893175 0.55905265 0.83245633
0.57952836 0.61906582 0.71817519
position of ions in cartesian coordinates (Angst):
0.04469451 2.29850018 14.59371597
2.36182176 4.59939525 6.72966774
0.08163100 2.26760752 11.36408544
2.36182176 4.59939525 9.67165779
0.05593171 2.29350520 8.20066289
2.40671688 4.57776978 12.53806049
0.05593171 2.29350520 5.25867283
2.36968342 4.59942057 15.40777664
0.06449454 6.89007071 14.57220697
2.36182176 9.21117520 6.72966774
0.09087992 6.87368898 11.36445844
2.36182176 9.21117520 9.67165779
0.05593171 6.90528530 8.20066289
2.39408273 9.17590090 12.53907944
0.05593171 6.90528530 5.25867283
2.35857488 9.21105069 15.41016700
0.05032785 11.51314445 14.58324259
2.36182176 13.82295530 6.72966774
0.08087282 11.48473649 11.36862020
2.36182176 13.82295530 9.67165779
0.05593171 11.51706525 8.20066289
2.37320299 13.80738362 12.53202404
0.05593171 11.51706525 5.25867283
2.34625299 13.83365389 15.40864228
4.66392438 2.28891173 14.57787785
6.97360171 4.59939525 6.72966774
4.70065251 2.26482620 11.36454092
6.97360171 4.59939525 9.67165779
4.66771167 2.29350520 8.20066289
7.00330743 4.56881043 12.53801739
4.66771167 2.29350520 5.25867283
6.97697173 4.58805802 15.40761838
4.70235674 6.93269947 14.61266048
6.97360171 9.21117520 6.72966774
4.71814812 6.89226735 11.37985545
6.97360171 9.21117520 9.67165779
4.66771167 6.90528530 8.20066289
7.00904260 9.18455117 12.62756570
4.66771167 6.90528530 5.25867283
6.91703150 9.23511560 15.63155814
4.60350891 11.57826269 14.50670092
6.97360171 13.82295530 6.72966774
4.70387448 11.47942192 11.35033006
6.97360171 13.82295530 9.67165779
4.66771167 11.51706525 8.20066289
7.00774595 13.78753586 12.53834656
4.66771167 11.51706525 5.25867283
6.96631519 13.81989658 15.41033939
9.28320904 2.28391966 14.58036331
11.58538167 4.59939525 6.72966774
9.30853850 2.25931005 11.36623059
11.58538167 4.59939525 9.67165779
9.27949176 2.29350520 8.20066289
11.61947582 4.56314873 12.53320745
9.27949176 2.29350520 5.25867283
11.57906736 4.59830945 15.40845677
9.30963661 6.87500845 14.52208232
11.58538167 9.21117520 6.72966774
9.30661013 6.88193359 11.34921104
11.58538167 9.21117520 9.67165779
9.27949176 6.90528530 8.20066289
11.61973592 9.18132532 12.54668618
9.27949176 6.90528530 5.25867283
11.58626879 9.19450832 15.42722519
9.23156213 11.47380837 14.60451851
11.58538167 13.82295530 6.72966774
9.29835625 11.46763186 11.37805160
11.58538167 13.82295530 9.67165779
9.27949176 11.51706525 8.20066289
11.60417712 13.78189782 12.54015239
9.27949176 11.51706525 5.25867283
11.57318748 13.80793565 15.40674085
1.43873618 3.66140610 14.20271508
3.66280485 3.29841216 6.72966774
1.06083853 1.28859839 6.72966774
3.28557891 0.91687296 14.18844675
1.45601818 3.68094644 11.22374151
3.66280485 3.29841216 9.67165779
1.06083853 1.28859839 9.67165779
3.27629941 0.89779597 11.21628313
1.35691481 3.59448843 8.20066289
3.77050910 3.19480414 12.72539568
0.97296655 1.37241357 12.71441381
3.36672858 0.99252211 8.20066289
1.35691481 3.59448843 5.25867283
3.67964052 3.26660291 15.79002255
1.03286057 1.31178974 15.80493311
3.36672858 0.99252211 5.25867283
1.43824101 8.27248059 14.19651640
3.66280485 7.91019211 6.72966774
1.06083853 5.90037834 6.72966774
3.29664732 5.52078088 14.19942193
1.45594028 8.28769296 11.21444139
3.66280485 7.91019211 9.67165779
1.06083853 5.90037834 9.67165779
3.28511391 5.51028415 11.21893751
1.35691481 8.20626839 8.20066289
3.76868505 7.80832762 12.73120748
0.97807055 5.98655120 12.72313090
3.36672858 5.60430207 8.20066289
1.35691481 8.20626839 5.25867283
3.65733021 7.88901034 15.80835877
1.04437434 5.90434120 15.79204585
3.36672858 5.60430207 5.25867283
1.42704282 12.89410508 14.19107612
3.66280485 12.52197207 6.72966774
1.06083853 10.51215843 6.72966774
3.25476055 10.14302838 14.17790700
1.44820771 12.90628889 11.21502641
3.66280485 12.52197207 9.67165779
1.06083853 10.51215843 9.67165779
3.27916028 10.11795238 11.21805701
1.35691481 12.81804834 8.20066289
3.75834230 12.42256708 12.70212271
0.96689256 10.59269256 12.71466570
3.36672858 10.21608216 8.20066289
1.35691481 12.81804834 5.25867283
3.64345087 12.53756131 15.79942942
1.04013588 10.52522038 15.79725455
3.36672858 10.21608216 5.25867283
6.04542348 3.65631220 14.19591925
8.27458481 3.29841216 6.72966774
5.67261862 1.28859839 6.72966774
7.90798053 0.90872976 14.19887035
6.06288492 3.67980337 11.21421476
8.27458481 3.29841216 9.67165779
5.67261862 1.28859839 9.67165779
7.89601006 0.89140501 11.21449018
5.96869490 3.59448843 8.20066289
8.37491966 3.18485418 12.71417827
5.58875502 1.37878239 12.71216538
7.97850853 0.99252211 8.20066289
5.96869490 3.59448843 5.25867283
8.29099795 3.26037936 15.79382072
5.65197989 1.30436320 15.79324115
7.97850853 0.99252211 5.25867283
6.03329335 8.26597328 14.28911464
8.27458481 7.91019211 6.72966774
5.67261862 5.90037834 6.72966774
7.91523274 5.47721755 14.17781783
6.07780011 8.29977315 11.25767634
8.27458481 7.91019211 9.67165779
5.67261862 5.90037834 9.67165779
7.89072039 5.50701099 11.21748017
5.96869490 8.20626839 8.20066289
8.38585359 7.79716776 12.72986382
5.59331736 5.98589513 12.72936474
7.97850853 5.60430207 8.20066289
5.96869490 8.20626839 5.25867283
8.35881906 7.83147470 15.63980339
5.66117583 5.88428646 15.81207768
7.97850853 5.60430207 5.25867283
6.03635414 12.92729357 14.17311167
8.27458481 12.52197207 6.72966774
5.67261862 10.51215843 6.72966774
7.90754278 10.13859789 14.29012171
6.06507686 12.90437090 11.21666654
8.27458481 12.52197207 9.67165779
5.67261862 10.51215843 9.67165779
7.88583333 10.10724867 11.25559608
5.96869490 12.81804834 8.20066289
8.37233716 12.41189035 12.72938976
5.58079900 10.60206227 12.71363635
7.97850853 10.21608216 8.20066289
5.96869490 12.81804834 5.25867283
8.28104024 12.52013003 15.81278257
5.58529770 10.60249573 15.63888400
7.97850853 10.21608216 5.25867283
10.65725642 3.65918968 14.18902038
12.88636490 3.29841216 6.72966774
10.28439858 1.28859839 6.72966774
12.51541909 0.90565997 14.20478717
10.68521280 3.66972017 11.21401761
12.88636490 3.29841216 9.67165779
10.28439858 1.28859839 9.67165779
12.50250699 0.89230500 11.22394015
10.58047485 3.59448843 8.20066289
12.99253661 3.18851750 12.72976920
10.19435957 1.37011912 12.72445920
12.59028862 0.99252211 8.20066289
10.58047485 3.59448843 5.25867283
12.90716315 3.27017423 15.80517138
10.26858451 1.30147826 15.79443348
12.59028862 0.99252211 5.25867283
10.70566268 8.26216441 14.18254653
12.88636490 7.91019211 6.72966774
10.28439858 5.90037834 6.72966774
12.51917760 5.51823795 14.18733368
10.67933486 8.29455045 11.22150769
12.88636490 7.91019211 9.67165779
10.28439858 5.90037834 9.67165779
12.51300234 5.49815249 11.21518888
10.58047485 8.20626839 8.20066289
12.99898623 7.80541321 12.71438632
10.20936441 5.97307364 12.67990684
12.59028862 5.60430207 8.20066289
10.58047485 8.20626839 5.25867283
12.92655988 7.88105239 15.78024590
10.30190997 5.87780391 15.81647449
12.59028862 5.60430207 5.25867283
10.65495837 12.88589630 14.19701250
12.88636490 12.52197207 6.72966774
10.28439858 10.51215843 6.72966774
12.52243154 10.13547166 14.21086349
10.67355390 12.89901538 11.21947126
12.88636490 12.52197207 9.67165779
10.28439858 10.51215843 9.67165779
12.50315835 10.12093846 11.21745069
10.58047485 12.81804834 8.20066289
12.98642097 12.41281912 12.72825737
10.19613201 10.58786832 12.72792003
12.59028862 10.21608216 8.20066289
10.58047485 12.81804834 5.25867283
12.90771034 12.50088424 15.79596439
10.28446111 10.52406444 15.79820415
12.59028862 10.21608216 5.25867283
6.91075358 9.11747675 17.48110654
6.53589694 9.20216812 20.61583491
8.80144548 8.96184010 19.85053715
5.43884537 7.78599240 20.23178738
6.86724281 9.14910572 22.39725607
5.80909996 10.82731074 20.11723433
9.58644856 10.07239094 19.60325136
9.39222087 7.69673675 19.92089500
5.23276715 7.77392024 19.18387580
5.82993889 6.81076294 20.53379798
4.51572160 7.90683649 20.74694361
7.31196875 8.20793029 22.70168922
7.51234197 9.96780726 22.66312922
5.97377053 9.24029984 22.94761054
4.87413176 10.89815460 20.55659515
6.36252491 11.68160258 20.40496570
5.69348674 10.89394506 19.07892355
10.30029082 10.17441689 20.26555379
9.99891962 9.92707159 18.72449330
9.10662237 11.01054446 19.59435718
8.75912166 6.88956171 20.10871118
9.84253406 7.43898022 19.06692694
10.08501860 7.73468349 20.61824508
8.01797190 8.56498610 17.78773438
--------------------------------------------------------------------------------------------------------
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 809767. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 40158. kBytes
fftplans : 58450. kBytes
grid : 171640. kBytes
one-center: 3732. kBytes
wavefun : 505787. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 45 NGY = 45 NGZ = 81
(NGX =140 NGY =140 NGZ =252)
gives a total of 164025 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1779.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2374
Maximum index for augmentation-charges 1767 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.106
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2163
total energy-change (2. order) : 0.2463685E+05 (-0.7826246E+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 = 614514.19868468
-Hartree energ DENC = -775443.65837523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8569.19129027
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.00123162
eigenvalues EBANDS = -6050.88296479
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24636.84739417 eV
energy without entropy = 24636.84862580 energy(sigma->0) = 24636.84780471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2415
total energy-change (2. order) :-0.2237113E+05 (-0.2134983E+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 = 614514.19868468
-Hartree energ DENC = -775443.65837523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8569.19129027
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.02694104
eigenvalues EBANDS = -28421.98708125
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2265.71756830 eV
energy without entropy = 2265.74450934 energy(sigma->0) = 2265.72654865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2565
total energy-change (2. order) :-0.4429634E+04 (-0.4380496E+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 = 614514.19868468
-Hartree energ DENC = -775443.65837523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8569.19129027
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -32851.59124978
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2163.91607815 eV
energy without entropy = -2163.85965919 energy(sigma->0) = -2163.89727183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4428168E+03 (-0.4419758E+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 = 614514.19868468
-Hartree energ DENC = -775443.65837523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8569.19129027
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -33294.40805700
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2606.73288537 eV
energy without entropy = -2606.67646641 energy(sigma->0) = -2606.71407905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) :-0.5880571E+02 (-0.5878991E+02)
number of electron 1778.9998257 magnetization
augmentation part 361.7648447 magnetization
Broyden mixing:
rms(total) = 0.19094E+02 rms(broyden)= 0.19090E+02
rms(prec ) = 0.19908E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -775443.65837523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8569.19129027
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -33353.21376216
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2665.53859053 eV
energy without entropy = -2665.48217157 energy(sigma->0) = -2665.51978421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3042
total energy-change (2. order) : 0.6183258E+03 (-0.4378510E+03)
number of electron 1778.9999282 magnetization
augmentation part 377.7454627 magnetization
Broyden mixing:
rms(total) = 0.87589E+01 rms(broyden)= 0.87488E+01
rms(prec ) = 0.91400E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7668
0.7668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -775684.21709164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8647.63884614
PAW double counting = 164378.44048748 -163482.61531588
entropy T*S EENTRO = 0.01047800
eigenvalues EBANDS = -32305.95087868
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2047.21274914 eV
energy without entropy = -2047.22322714 energy(sigma->0) = -2047.21624181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) : 0.1126628E+02 (-0.1181993E+03)
number of electron 1778.9998792 magnetization
augmentation part 345.2303287 magnetization
Broyden mixing:
rms(total) = 0.52566E+01 rms(broyden)= 0.52549E+01
rms(prec ) = 0.54310E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1137
1.6195 0.6080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -776374.95601854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8624.91589431
PAW double counting = 175060.44866867 -174127.67767721
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -31618.10164249
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2035.94646878 eV
energy without entropy = -2035.89004982 energy(sigma->0) = -2035.92766246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2916227E+02 (-0.2033297E+02)
number of electron 1778.9999006 magnetization
augmentation part 352.8374948 magnetization
Broyden mixing:
rms(total) = 0.23142E+01 rms(broyden)= 0.23129E+01
rms(prec ) = 0.24163E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2186
2.1293 0.9941 0.5325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -776551.49486254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8620.36478547
PAW double counting = 191049.24529006 -189992.34974855
entropy T*S EENTRO = 0.03944504
eigenvalues EBANDS = -31532.06983789
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2006.78420296 eV
energy without entropy = -2006.82364800 energy(sigma->0) = -2006.79735131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.8459409E+00 (-0.5436301E+01)
number of electron 1778.9998937 magnetization
augmentation part 349.0632879 magnetization
Broyden mixing:
rms(total) = 0.13037E+01 rms(broyden)= 0.13027E+01
rms(prec ) = 0.13983E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0842
2.0626 1.1850 0.5447 0.5447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -776810.87390184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8623.76912407
PAW double counting = 199823.85580238 -198630.28611403
entropy T*S EENTRO = -0.03488614
eigenvalues EBANDS = -31413.54089370
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2007.63014382 eV
energy without entropy = -2007.59525767 energy(sigma->0) = -2007.61851510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.2264300E+01 (-0.1086583E+01)
number of electron 1778.9998906 magnetization
augmentation part 347.0602968 magnetization
Broyden mixing:
rms(total) = 0.62551E+00 rms(broyden)= 0.62514E+00
rms(prec ) = 0.67404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
2.2598 1.4171 1.0052 0.5562 0.6069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -777125.19174733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8627.52015107
PAW double counting = 200427.99314007 -199186.60209828
entropy T*S EENTRO = 0.08557164
eigenvalues EBANDS = -31148.65158664
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2005.36584403 eV
energy without entropy = -2005.45141566 energy(sigma->0) = -2005.39436791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) :-0.1173079E+01 (-0.2137265E+01)
number of electron 1778.9998936 magnetization
augmentation part 346.5147910 magnetization
Broyden mixing:
rms(total) = 0.62504E+00 rms(broyden)= 0.62245E+00
rms(prec ) = 0.69219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
2.5254 1.7769 1.0128 0.5219 0.5219 0.4488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -777524.78648273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8633.87390278
PAW double counting = 201956.65945583 -200645.19207205
entropy T*S EENTRO = 0.01701739
eigenvalues EBANDS = -30826.59147018
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2006.53892351 eV
energy without entropy = -2006.55594090 energy(sigma->0) = -2006.54459598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2949
total energy-change (2. order) : 0.6511732E+00 (-0.1654939E+00)
number of electron 1778.9998934 magnetization
augmentation part 346.2538675 magnetization
Broyden mixing:
rms(total) = 0.47517E+00 rms(broyden)= 0.47504E+00
rms(prec ) = 0.53500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1156
2.6902 1.7407 1.0561 0.5490 0.5490 0.6123 0.6123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -777688.38821194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8637.21117087
PAW double counting = 202693.88450242 -201340.93703405
entropy T*S EENTRO = 0.02149264
eigenvalues EBANDS = -30707.16039571
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2005.88775031 eV
energy without entropy = -2005.90924296 energy(sigma->0) = -2005.89491453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) : 0.5082991E+00 (-0.1059651E+00)
number of electron 1778.9998925 magnetization
augmentation part 346.2088773 magnetization
Broyden mixing:
rms(total) = 0.31408E+00 rms(broyden)= 0.31400E+00
rms(prec ) = 0.36777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0384
2.6722 1.6905 1.0728 0.7098 0.7098 0.5502 0.5502 0.3516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -777718.05903669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8637.82738726
PAW double counting = 202962.60433408 -201598.39212564
entropy T*S EENTRO = 0.05001350
eigenvalues EBANDS = -30688.89074917
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2005.37945121 eV
energy without entropy = -2005.42946471 energy(sigma->0) = -2005.39612238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2452898E-02 (-0.2832543E-01)
number of electron 1778.9998907 magnetization
augmentation part 346.3804101 magnetization
Broyden mixing:
rms(total) = 0.43452E+00 rms(broyden)= 0.42946E+00
rms(prec ) = 0.50150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9617
2.6089 1.7474 0.9475 0.6461 0.6461 0.6638 0.6638 0.5343 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -777704.29476576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8637.67381638
PAW double counting = 202943.29931161 -201579.49600725
entropy T*S EENTRO = 0.10018388
eigenvalues EBANDS = -30702.14516841
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2005.38190411 eV
energy without entropy = -2005.48208799 energy(sigma->0) = -2005.41529874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.2376374E-01 (-0.2271982E+00)
number of electron 1778.9998925 magnetization
augmentation part 346.1573147 magnetization
Broyden mixing:
rms(total) = 0.28205E+00 rms(broyden)= 0.27709E+00
rms(prec ) = 0.32836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9627
2.7083 1.5685 1.1953 0.7418 0.7418 0.7154 0.7154 0.5176 0.5781 0.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -777740.87884154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8637.66536054
PAW double counting = 202879.10926980 -201515.27429328
entropy T*S EENTRO = 0.05085311
eigenvalues EBANDS = -30665.51121444
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2005.35814037 eV
energy without entropy = -2005.40899348 energy(sigma->0) = -2005.37509141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) : 0.3024051E-01 (-0.6553214E-02)
number of electron 1778.9998926 magnetization
augmentation part 346.2467156 magnetization
Broyden mixing:
rms(total) = 0.23727E+00 rms(broyden)= 0.23718E+00
rms(prec ) = 0.28011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0221
2.5244 2.1822 1.2401 1.2401 0.6470 0.6470 0.7526 0.7526 0.5736 0.5328
0.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -777786.13423043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8637.79811392
PAW double counting = 202965.35797304 -201597.52849729
entropy T*S EENTRO = 0.04299077
eigenvalues EBANDS = -30624.34497531
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2005.32789986 eV
energy without entropy = -2005.37089063 energy(sigma->0) = -2005.34223012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.3803937E-01 (-0.3130810E-01)
number of electron 1778.9998917 magnetization
augmentation part 346.2683936 magnetization
Broyden mixing:
rms(total) = 0.88156E-01 rms(broyden)= 0.83088E-01
rms(prec ) = 0.10331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0357
2.5363 2.5363 1.4867 1.1244 0.6757 0.6757 0.7198 0.7198 0.6800 0.5398
0.5831 0.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -777854.24835809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.05394899
PAW double counting = 202855.03278435 -201484.05620601
entropy T*S EENTRO = 0.04438295
eigenvalues EBANDS = -30559.59713814
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2005.28986050 eV
energy without entropy = -2005.33424345 energy(sigma->0) = -2005.30465481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2859
total energy-change (2. order) :-0.1842565E-01 (-0.2074455E-02)
number of electron 1778.9998915 magnetization
augmentation part 346.2671264 magnetization
Broyden mixing:
rms(total) = 0.15327E+00 rms(broyden)= 0.15275E+00
rms(prec ) = 0.18227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0148
2.7559 2.3095 1.5655 0.9892 0.8518 0.8518 0.6403 0.6403 0.6778 0.6778
0.5411 0.5411 0.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -777905.73006726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.22780650
PAW double counting = 202859.68857294 -201486.73972731
entropy T*S EENTRO = 0.05388030
eigenvalues EBANDS = -30510.28947677
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2005.30828615 eV
energy without entropy = -2005.36216645 energy(sigma->0) = -2005.32624625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) : 0.1312041E-01 (-0.5053191E-03)
number of electron 1778.9998919 magnetization
augmentation part 346.2268069 magnetization
Broyden mixing:
rms(total) = 0.28557E-01 rms(broyden)= 0.26431E-01
rms(prec ) = 0.35369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0825
2.7668 2.6199 1.5930 1.5930 0.9972 0.9972 0.6576 0.6576 0.7247 0.7247
0.5706 0.5706 0.5312 0.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -777944.61894598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.33001940
PAW double counting = 202869.29526421 -201495.77402549
entropy T*S EENTRO = 0.03879918
eigenvalues EBANDS = -30472.04700250
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2005.29516574 eV
energy without entropy = -2005.33396492 energy(sigma->0) = -2005.30809880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) :-0.1726915E-01 (-0.6669293E-02)
number of electron 1778.9998923 magnetization
augmentation part 346.1665264 magnetization
Broyden mixing:
rms(total) = 0.12045E+00 rms(broyden)= 0.11935E+00
rms(prec ) = 0.14142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1232
3.4463 2.7639 1.6685 1.6685 0.9055 0.9055 0.8713 0.8713 0.6494 0.6494
0.6896 0.5508 0.5508 0.5054 0.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -778014.35486986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.46762015
PAW double counting = 202831.84505417 -201458.03756061
entropy T*S EENTRO = 0.03524121
eigenvalues EBANDS = -30402.74864539
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2005.31243488 eV
energy without entropy = -2005.34767609 energy(sigma->0) = -2005.32418195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) : 0.4395610E-02 (-0.4015317E-03)
number of electron 1778.9998921 magnetization
augmentation part 346.1863846 magnetization
Broyden mixing:
rms(total) = 0.58358E-01 rms(broyden)= 0.58287E-01
rms(prec ) = 0.69213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1452
3.9416 2.7296 1.7459 1.4920 1.1318 1.1318 0.9548 0.6553 0.6553 0.7373
0.7373 0.6500 0.5836 0.5372 0.4890 0.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -778040.89204375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.49359976
PAW double counting = 202816.10814151 -201442.46539804
entropy T*S EENTRO = 0.03490270
eigenvalues EBANDS = -30376.06796690
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2005.30803927 eV
energy without entropy = -2005.34294197 energy(sigma->0) = -2005.31967350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) :-0.3313292E-02 (-0.1200551E-02)
number of electron 1778.9998920 magnetization
augmentation part 346.2186164 magnetization
Broyden mixing:
rms(total) = 0.17498E-01 rms(broyden)= 0.15679E-01
rms(prec ) = 0.19048E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2071
4.7322 2.8628 1.7672 1.7672 1.1912 1.1912 0.6543 0.6543 0.8217 0.8217
0.8323 0.8323 0.6283 0.5733 0.5429 0.4973 0.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -778055.00867038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.47236366
PAW double counting = 202818.40695453 -201445.39259481
entropy T*S EENTRO = 0.03784195
eigenvalues EBANDS = -30361.30797296
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2005.31135256 eV
energy without entropy = -2005.34919452 energy(sigma->0) = -2005.32396655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.5167587E-02 (-0.1409529E-03)
number of electron 1778.9998919 magnetization
augmentation part 346.2154384 magnetization
Broyden mixing:
rms(total) = 0.25058E-01 rms(broyden)= 0.24940E-01
rms(prec ) = 0.29388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2408
5.5306 2.8044 2.2333 1.5991 1.1837 1.1837 0.6568 0.6568 0.8889 0.8889
0.7446 0.7446 0.7986 0.6584 0.5821 0.5348 0.4946 0.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -778069.17694908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.44802383
PAW double counting = 202811.46160067 -201439.13580088
entropy T*S EENTRO = 0.03857284
eigenvalues EBANDS = -30346.43269298
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2005.31652015 eV
energy without entropy = -2005.35509299 energy(sigma->0) = -2005.32937776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2823
total energy-change (2. order) :-0.9952684E-03 (-0.2131751E-03)
number of electron 1778.9998920 magnetization
augmentation part 346.2080298 magnetization
Broyden mixing:
rms(total) = 0.85035E-02 rms(broyden)= 0.80654E-02
rms(prec ) = 0.98642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2693
6.0738 2.7291 2.5059 1.6140 1.2546 1.2546 1.1192 0.8845 0.8845 0.6560
0.6560 0.7142 0.7142 0.6506 0.6506 0.5772 0.5340 0.4924 0.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -778076.81074165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.45292158
PAW double counting = 202818.32629088 -201446.01443196
entropy T*S EENTRO = 0.03670403
eigenvalues EBANDS = -30338.78898374
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2005.31751542 eV
energy without entropy = -2005.35421945 energy(sigma->0) = -2005.32975009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) :-0.2131716E-02 (-0.2353215E-04)
number of electron 1778.9998920 magnetization
augmentation part 346.2097823 magnetization
Broyden mixing:
rms(total) = 0.12329E-01 rms(broyden)= 0.12291E-01
rms(prec ) = 0.14628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3125
6.7412 2.9565 2.4771 2.0275 1.2295 1.2295 0.9872 0.9872 0.9210 0.9210
0.6569 0.6569 0.7249 0.7249 0.6243 0.6243 0.5824 0.5355 0.4911 0.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -778080.55849425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.45043863
PAW double counting = 202822.52490177 -201450.22616571
entropy T*S EENTRO = 0.03641142
eigenvalues EBANDS = -30335.02746444
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2005.31964714 eV
energy without entropy = -2005.35605856 energy(sigma->0) = -2005.33178428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) :-0.1806422E-02 (-0.1142830E-04)
number of electron 1778.9998920 magnetization
augmentation part 346.2129310 magnetization
Broyden mixing:
rms(total) = 0.53497E-02 rms(broyden)= 0.51353E-02
rms(prec ) = 0.61281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3170
6.9851 3.0918 2.5524 2.2006 1.2595 1.2595 1.0729 1.0729 0.8639 0.8639
0.6567 0.6567 0.7089 0.7089 0.6963 0.6963 0.4917 0.5848 0.5418 0.5418
0.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -778082.02939780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.44242575
PAW double counting = 202820.86481302 -201448.59927064
entropy T*S EENTRO = 0.03731162
eigenvalues EBANDS = -30333.51806095
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2005.32145356 eV
energy without entropy = -2005.35876518 energy(sigma->0) = -2005.33389076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2166
total energy-change (2. order) :-0.1088247E-02 (-0.6976778E-05)
number of electron 1778.9998920 magnetization
augmentation part 346.2125850 magnetization
Broyden mixing:
rms(total) = 0.51092E-02 rms(broyden)= 0.51000E-02
rms(prec ) = 0.60524E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3457
7.1596 3.4013 2.7173 2.1897 1.6469 1.1937 1.1937 1.0004 1.0004 0.8953
0.8953 0.6568 0.6568 0.7100 0.7100 0.1510 0.6554 0.6554 0.5788 0.5365
0.4908 0.5105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -778082.55631586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.44029297
PAW double counting = 202821.80184987 -201449.48044339
entropy T*S EENTRO = 0.03734639
eigenvalues EBANDS = -30333.04599722
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2005.32254181 eV
energy without entropy = -2005.35988819 energy(sigma->0) = -2005.33499060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) :-0.9572399E-03 (-0.6445511E-05)
number of electron 1778.9998920 magnetization
augmentation part 346.2123665 magnetization
Broyden mixing:
rms(total) = 0.21528E-02 rms(broyden)= 0.21401E-02
rms(prec ) = 0.25565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4002
7.5591 4.3126 2.7705 2.2782 1.9770 1.2795 1.2795 0.9379 0.9379 0.6568
0.6568 0.9216 0.9216 0.1510 0.7046 0.7046 0.7343 0.7343 0.6000 0.5618
0.5390 0.4887 0.4985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -778082.93016255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.43859867
PAW double counting = 202822.97380624 -201450.58235067
entropy T*S EENTRO = 0.03720007
eigenvalues EBANDS = -30332.74131624
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2005.32349905 eV
energy without entropy = -2005.36069912 energy(sigma->0) = -2005.33589907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.4610799E-03 (-0.2536747E-05)
number of electron 1778.9998920 magnetization
augmentation part 346.2117718 magnetization
Broyden mixing:
rms(total) = 0.78827E-03 rms(broyden)= 0.76563E-03
rms(prec ) = 0.92812E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4256
7.8805 4.8997 2.7941 2.3673 2.0224 1.3208 1.3208 1.0274 1.0274 0.8701
0.8701 0.9306 0.6567 0.6567 0.7023 0.7023 0.1510 0.6395 0.6395 0.6348
0.5908 0.5350 0.4923 0.4834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -778083.18737086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.43851697
PAW double counting = 202822.68585820 -201450.26212433
entropy T*S EENTRO = 0.03712176
eigenvalues EBANDS = -30332.51668731
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2005.32396013 eV
energy without entropy = -2005.36108189 energy(sigma->0) = -2005.33633405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) :-0.1518631E-03 (-0.7061322E-06)
number of electron 1778.9998920 magnetization
augmentation part 346.2109340 magnetization
Broyden mixing:
rms(total) = 0.11685E-02 rms(broyden)= 0.11508E-02
rms(prec ) = 0.13503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4352
8.0864 5.2154 2.8327 2.2653 2.2653 1.1426 1.1426 1.2323 1.1738 1.1289
0.8949 0.8949 0.6568 0.6568 0.1510 0.7184 0.7184 0.6946 0.6946 0.6447
0.5906 0.5716 0.5385 0.4933 0.4761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -778083.37557721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.43951839
PAW double counting = 202822.26836388 -201449.83218166
entropy T*S EENTRO = 0.03702388
eigenvalues EBANDS = -30332.34198471
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2005.32411199 eV
energy without entropy = -2005.36113586 energy(sigma->0) = -2005.33645328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1653
total energy-change (2. order) :-0.8578628E-04 (-0.5745898E-06)
number of electron 1778.9998920 magnetization
augmentation part 346.2105627 magnetization
Broyden mixing:
rms(total) = 0.15177E-02 rms(broyden)= 0.15155E-02
rms(prec ) = 0.17842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4549
8.2492 5.5220 2.8949 2.3764 2.3764 1.5735 1.2826 1.2826 1.0117 0.9207
0.9207 0.9422 0.9422 0.6567 0.6567 0.1510 0.7079 0.7079 0.6840 0.6642
0.6642 0.5829 0.5525 0.5350 0.4924 0.4773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -778083.50977428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.44033436
PAW double counting = 202822.01165755 -201449.57156971
entropy T*S EENTRO = 0.03699490
eigenvalues EBANDS = -30332.21256605
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2005.32419777 eV
energy without entropy = -2005.36119268 energy(sigma->0) = -2005.33652941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1617
total energy-change (2. order) :-0.5775926E-04 (-0.4618968E-06)
number of electron 1778.9998920 magnetization
augmentation part 346.2109431 magnetization
Broyden mixing:
rms(total) = 0.20873E-03 rms(broyden)= 0.16996E-03
rms(prec ) = 0.22241E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4852
8.4846 5.8837 2.9038 2.9038 2.1595 1.9759 1.3212 1.3212 1.0612 1.0612
0.9055 0.9055 0.6567 0.6567 0.9299 0.1510 0.7085 0.7085 0.7370 0.7370
0.6597 0.6597 0.5704 0.5414 0.5288 0.4920 0.4753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -778083.53582425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.44054118
PAW double counting = 202821.82178886 -201449.38672982
entropy T*S EENTRO = 0.03706622
eigenvalues EBANDS = -30332.18182315
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2005.32425553 eV
energy without entropy = -2005.36132175 energy(sigma->0) = -2005.33661094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1590
total energy-change (2. order) :-0.3191383E-04 (-0.3136740E-06)
number of electron 1778.9998920 magnetization
augmentation part 346.2111340 magnetization
Broyden mixing:
rms(total) = 0.56914E-03 rms(broyden)= 0.56235E-03
rms(prec ) = 0.66381E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
8.5681 5.9764 3.0100 2.8820 2.0798 2.0798 1.3399 1.3399 1.1096 1.1096
0.9207 0.9207 0.1510 0.6567 0.6567 0.8480 0.8081 0.8081 0.7082 0.7082
0.6602 0.6602 0.5936 0.5936 0.5327 0.5190 0.4926 0.4715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -778083.55896302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.44036634
PAW double counting = 202821.55065335 -201449.12495346
entropy T*S EENTRO = 0.03710325
eigenvalues EBANDS = -30332.14921934
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2005.32428745 eV
energy without entropy = -2005.36139069 energy(sigma->0) = -2005.33665520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1383
total energy-change (2. order) :-0.7385446E-05 (-0.1241157E-06)
number of electron 1778.9998920 magnetization
augmentation part 346.2111340 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 614514.19868468
-Hartree energ DENC = -778083.57539753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8638.44029942
PAW double counting = 202821.57782395 -201449.15267224
entropy T*S EENTRO = 0.03710071
eigenvalues EBANDS = -30332.13217459
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2005.32429483 eV
energy without entropy = -2005.36139555 energy(sigma->0) = -2005.33666174
--------------------------------------------------------------------------------------------------------
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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46 -81.3799 47 -81.2186 48 -81.2987 49 -81.5159 50 -80.8888
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91 -74.3903 92 -75.1397 93 -74.7944 94 -73.8522 95 -73.9707
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116 -74.1288 117 -73.5766 118 -74.4367 119 -74.5347 120 -73.5797
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126 -73.8654 127 -73.9655 128 -74.7919 129 -74.1231 130 -74.3412
131 -74.3313 132 -74.1234 133 -73.5772 134 -74.5239 135 -74.5190
136 -73.5769 137 -74.8072 138 -74.3998 139 -74.3892 140 -75.1895
141 -74.6873 142 -73.9331 143 -73.9493 144 -74.8060 145 -74.1455
146 -74.3682 147 -74.3339 148 -74.1297 149 -73.5805 150 -74.3361
151 -74.4721 152 -73.5789 153 -75.2057 154 -74.3967 155 -74.3925
156 -74.7889 157 -74.8051 158 -73.8543 159 -74.0358 160 -74.7108
161 -74.1286 162 -74.3621 163 -74.3488 164 -74.1463 165 -73.5792
166 -74.4990 167 -74.3968 168 -73.5798 169 -75.1905 170 -74.3966
171 -74.3894 172 -75.1857 173 -74.8010 174 -73.8876 175 -73.9618
176 -74.7690 177 -74.1261 178 -74.3615 179 -74.3394 180 -74.1291
181 -73.5760 182 -74.5182 183 -74.5338 184 -73.5763 185 -75.2523
186 -74.3960 187 -74.3932 188 -75.1982 189 -74.8107 190 -73.8725
191 -73.9994 192 -74.8061 193 -74.1329 194 -74.3610 195 -74.3614
196 -74.1274 197 -73.5788 198 -74.5859 199 -74.3732 200 -73.5762
201 -75.1361 202 -74.3962 203 -74.3894 204 -75.2509 205 -74.7777
206 -73.8643 207 -73.9645 208 -74.7987 209 -74.1260 210 -74.3485
211 -74.3580 212 -74.1254 213 -73.5787 214 -74.5437 215 -74.5585
216 -73.5773 217 -74.5116 218 -89.2566 219 -68.8997 220 -53.5014
221 -53.5269 222 -53.4148 223 -54.2073 224 -54.3325 225 -37.2528
226 -37.4234 227 -37.8544 228 -37.5549 229 -37.5862 230 -37.9383
231 -38.0734 232 -37.6618 233 -37.4225 234 -38.6746 235 -38.5454
236 -37.7130 237 -38.0154 238 -38.4351 239 -38.6704 240 -37.2655
E-fermi : -0.0028 XC(G=0): -6.5102 alpha+bet : -6.8242
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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295 -18.0151 2.00000
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327 -17.2515 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 3562.86108 3562.86108 3562.86108
Ewald 694672.41237694236.64642************ 113.54620 -113.72383 -59.20771
Hartree743207.07591742726.69543************ -2.04755 -63.11336 -71.75803
E(xc) -9064.11125 -9064.08538 -9075.08620 0.21893 -0.24540 0.02770
Local ************************************ -110.63285 176.76202 125.92401
n-local -5809.29144 -5801.66214 -5691.68666 6.97510 2.45162 -1.75248
augment 5300.49035 5300.90199 5177.27409 2.68527 -1.21525 1.12105
Kinetic 32545.81082 32544.03229 32113.82476 -0.91516 0.80089 8.33869
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -78.6563863 -79.0055675 -104.6943035 9.8299383 1.7166825 2.6932260
in kB -26.5812048 -26.6992074 -35.3804803 3.3219376 0.5801371 0.9101511
external PRESSURE = -29.5536308 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4741.00
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-----------------------------------------------------------------------------------------------
-.265E+02 0.420E+01 0.109E+03 -.533E-12 -.263E-12 -.307E-11 0.265E+02 -.424E+01 -.109E+03 0.102E-01 -.995E-03 0.380E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.04469 2.29850 14.59372 0.012848 -0.010460 -0.095120
2.36182 4.59940 6.72967 -0.009102 0.016658 -2.361010
0.08163 2.26761 11.36409 0.006461 -0.006349 -0.073524
2.36182 4.59940 9.67166 0.201763 -0.173188 -0.990796
0.05593 2.29351 8.20066 -0.051409 0.046689 1.312721
2.40672 4.57777 12.53806 0.016762 -0.006809 -0.106070
0.05593 2.29351 5.25867 0.004349 -0.012176 3.318465
2.36968 4.59942 15.40778 0.015961 -0.031625 -0.083141
0.06449 6.89007 14.57221 0.081956 -0.076370 -0.161765
2.36182 9.21118 6.72967 -0.012820 0.000836 -2.364701
0.09088 6.87369 11.36446 0.012890 -0.014530 -0.098438
2.36182 9.21118 9.67166 0.174996 -0.209292 -1.069624
0.05593 6.90529 8.20066 -0.060113 0.080754 1.325942
2.39408 9.17590 12.53908 0.012114 -0.018707 -0.116068
0.05593 6.90529 5.25867 0.003459 -0.002765 3.328288
2.35857 9.21105 15.41017 0.006014 0.003511 -0.086949
0.05033 11.51314 14.58324 0.062148 0.089296 -0.079324
2.36182 13.82296 6.72967 -0.012376 0.009280 -2.354373
0.08087 11.48474 11.36862 0.015092 0.008938 -0.088146
2.36182 13.82296 9.67166 0.163947 -0.170007 -1.094187
0.05593 11.51707 8.20066 -0.057806 0.080852 1.350630
2.37320 13.80738 12.53202 0.000415 0.002830 -0.113663
0.05593 11.51707 5.25867 0.007750 0.010003 3.331559
2.34625 13.83365 15.40864 -0.019536 0.022580 -0.078228
4.66392 2.28891 14.57788 -0.013290 0.013612 -0.095717
6.97360 4.59940 6.72967 -0.006414 0.004966 -2.364598
4.70065 2.26483 11.36454 -0.010030 0.002385 -0.071183
6.97360 4.59940 9.67166 0.142540 -0.173446 -1.070916
4.66771 2.29351 8.20066 -0.075754 0.075309 1.330449
7.00331 4.56881 12.53802 -0.010208 -0.009687 -0.104724
4.66771 2.29351 5.25867 -0.007090 -0.005827 3.324955
6.97697 4.58806 15.40762 -0.015356 -0.004766 -0.054693
4.70236 6.93270 14.61266 0.045823 -0.007104 -0.117102
6.97360 9.21118 6.72967 -0.000524 -0.002868 -2.395791
4.71815 6.89227 11.37986 -0.001530 -0.002263 -0.055401
6.97360 9.21118 9.67166 0.190427 -0.218836 -0.502981
4.66771 6.90529 8.20066 -0.117169 0.029995 1.398912
7.00904 9.18455 12.62757 -0.019418 -0.012149 -0.115198
4.66771 6.90529 5.25867 -0.008223 -0.007489 3.340090
6.91703 9.23512 15.63156 -0.056565 0.063881 -0.259978
4.60351 11.57826 14.50670 -0.012600 0.010816 -0.115833
6.97360 13.82296 6.72967 0.008391 0.010914 -2.360414
4.70387 11.47942 11.35033 -0.006043 0.001240 -0.072961
6.97360 13.82296 9.67166 0.231688 -0.192804 -1.069064
4.66771 11.51707 8.20066 -0.125124 0.120899 1.232868
7.00775 13.78754 12.53835 -0.000734 0.020655 -0.122806
4.66771 11.51707 5.25867 -0.012877 0.011109 3.328978
6.96632 13.81990 15.41034 -0.029147 0.045936 -0.108618
9.28321 2.28392 14.58036 -0.006174 0.012068 -0.103145
11.58538 4.59940 6.72967 -0.013275 0.009777 -2.365882
9.30854 2.25931 11.36623 -0.005999 0.003617 -0.073132
11.58538 4.59940 9.67166 0.184197 -0.194859 -1.099806
9.27949 2.29351 8.20066 -0.081502 0.064710 1.345214
11.61948 4.56315 12.53321 -0.003021 -0.021834 -0.122668
9.27949 2.29351 5.25867 0.000940 -0.001048 3.329506
11.57907 4.59831 15.40846 0.025754 -0.047100 -0.067962
9.30964 6.87501 14.52208 -0.034433 -0.118554 -0.144211
11.58538 9.21118 6.72967 -0.005313 0.006685 -2.365428
9.30661 6.88193 11.34921 -0.010696 -0.021390 -0.083788
11.58538 9.21118 9.67166 0.186862 -0.162067 -1.034511
9.27949 6.90529 8.20066 -0.056096 0.037945 1.209777
11.61974 9.18133 12.54669 0.005801 0.008460 -0.215436
9.27949 6.90529 5.25867 0.003810 -0.001698 3.323900
11.58627 9.19451 15.42723 0.106485 0.090316 -0.519658
9.23156 11.47381 14.60452 -0.097014 0.064235 -0.193100
11.58538 13.82296 6.72967 -0.010108 0.007533 -2.368743
9.29836 11.46763 11.37805 -0.008325 0.001693 -0.086948
11.58538 13.82296 9.67166 0.173585 -0.187088 -0.996519
9.27949 11.51707 8.20066 -0.041759 0.128146 1.376648
11.60418 13.78190 12.54015 -0.003114 0.008003 -0.114746
9.27949 11.51707 5.25867 0.004330 0.011906 3.332210
11.57319 13.80794 15.40674 0.014503 0.019639 -0.058748
1.43874 3.66141 14.20272 -0.000475 0.010333 0.045504
3.66280 3.29841 6.72967 2.311904 -2.321816 -0.845462
1.06084 1.28860 6.72967 -2.299743 2.306412 -0.837593
3.28558 0.91687 14.18845 -0.000979 -0.005228 0.051443
1.45602 3.68095 11.22374 0.009951 0.004610 0.042504
3.66280 3.29841 9.67166 1.675076 -1.688130 0.135157
1.06084 1.28860 9.67166 -1.810987 1.815765 0.332531
3.27630 0.89780 11.21628 -0.002033 -0.001101 0.043117
1.35691 3.59449 8.20066 1.796912 1.816864 0.190354
3.77051 3.19480 12.72540 -0.010968 0.004189 0.040307
0.97297 1.37241 12.71441 -0.000172 -0.003848 0.041874
3.36673 0.99252 8.20066 -1.812416 -1.806652 0.183500
1.35691 3.59449 5.25867 -0.356892 -0.349334 -0.259845
3.67964 3.26660 15.79002 -0.008506 0.015125 0.054312
1.03286 1.31179 15.80493 0.013589 -0.013150 0.042894
3.36673 0.99252 5.25867 0.356644 0.354169 -0.263045
1.43824 8.27248 14.19652 -0.027397 -0.017873 0.054879
3.66280 7.91019 6.72967 2.315419 -2.313487 -0.846573
1.06084 5.90038 6.72967 -2.298826 2.302659 -0.840153
3.29665 5.52078 14.19942 -0.008231 -0.005824 0.052447
1.45594 8.28769 11.21444 0.006597 0.003511 0.055135
3.66280 7.91019 9.67166 1.716590 -1.654622 0.150717
1.06084 5.90038 9.67166 -1.792158 1.796572 0.341585
3.28511 5.51028 11.21894 -0.001510 -0.000403 0.045922
1.35691 8.20627 8.20066 1.793408 1.804712 0.178489
3.76869 7.80833 12.73121 -0.020105 0.017985 0.038504
0.97807 5.98655 12.72313 -0.013121 0.010518 0.061024
3.36673 5.60430 8.20066 -1.806917 -1.790946 0.181366
1.35691 8.20627 5.25867 -0.355562 -0.352699 -0.263902
3.65733 7.88901 15.80836 -0.008672 0.033140 0.089932
1.04437 5.90434 15.79205 -0.022436 0.029338 0.032997
3.36673 5.60430 5.25867 0.358595 0.365338 -0.265272
1.42704 12.89411 14.19108 -0.016290 -0.018365 0.054063
3.66280 12.52197 6.72967 2.323015 -2.316496 -0.835106
1.06084 10.51216 6.72967 -2.296169 2.308738 -0.844100
3.25476 10.14303 14.17791 0.003921 0.002041 0.052730
1.44821 12.90629 11.21503 0.006119 -0.001289 0.046161
3.66280 12.52197 9.67166 1.709836 -1.708119 0.138884
1.06084 10.51216 9.67166 -1.798257 1.804940 0.345417
3.27916 10.11795 11.21806 -0.007134 -0.009729 0.051305
1.35691 12.81805 8.20066 1.800231 1.806169 0.181065
3.75834 12.42257 12.70212 -0.001709 -0.003587 0.040657
0.96689 10.59269 12.71467 0.000206 -0.010777 0.059531
3.36673 10.21608 8.20066 -1.784839 -1.795945 0.186396
1.35691 12.81805 5.25867 -0.357577 -0.360639 -0.262276
3.64345 12.53756 15.79943 0.009864 0.000728 0.051001
1.04014 10.52522 15.79725 -0.000639 -0.008807 0.048538
3.36673 10.21608 5.25867 0.360006 0.345800 -0.270023
6.04542 3.65631 14.19592 0.007134 0.004328 0.050482
8.27458 3.29841 6.72967 2.308827 -2.320181 -0.844704
5.67262 1.28860 6.72967 -2.312497 2.301927 -0.843654
7.90798 0.90873 14.19887 -0.009240 -0.005132 0.058187
6.06288 3.67980 11.21421 0.004706 0.005300 0.050527
8.27458 3.29841 9.67166 1.694954 -1.702273 0.155158
5.67262 1.28860 9.67166 -1.823088 1.808257 0.348359
7.89601 0.89141 11.21449 -0.008753 -0.003192 0.057452
5.96869 3.59449 8.20066 1.808348 1.812931 0.177987
8.37492 3.18485 12.71418 0.004095 0.006613 0.042304
5.58876 1.37878 12.71217 0.019396 -0.019647 0.043948
7.97851 0.99252 8.20066 -1.800304 -1.799504 0.178380
5.96869 3.59449 5.25867 -0.346444 -0.347440 -0.262238
8.29100 3.26038 15.79382 -0.006503 0.020033 0.053031
5.65198 1.30436 15.79324 0.027902 -0.027626 0.056958
7.97851 0.99252 5.25867 0.362640 0.352540 -0.261871
6.03329 8.26597 14.28911 -0.055259 -0.057403 0.020905
8.27458 7.91019 6.72967 2.311303 -2.311945 -0.830492
5.67262 5.90038 6.72967 -2.312444 2.302953 -0.843979
7.91523 5.47722 14.17782 0.025408 0.029444 0.049413
6.07780 8.29977 11.25768 0.005076 0.004234 0.058613
8.27458 7.91019 9.67166 1.681270 -1.675430 0.215182
5.67262 5.90038 9.67166 -1.776598 1.824341 0.352500
7.89072 5.50701 11.21748 -0.002380 0.000505 0.048956
5.96869 8.20627 8.20066 1.859256 1.862295 0.248902
8.38585 7.79717 12.72986 0.016656 0.006610 0.057064
5.59332 5.98590 12.72936 0.009692 -0.003366 0.036609
7.97851 5.60430 8.20066 -1.781994 -1.772076 0.189173
5.96869 8.20627 5.25867 -0.346399 -0.351400 -0.263399
8.35882 7.83147 15.63980 0.152623 -0.005911 0.051696
5.66118 5.88429 15.81208 -0.000620 -0.020928 0.033728
7.97851 5.60430 5.25867 0.362034 0.362459 -0.267524
6.03635 12.92729 14.17311 0.009582 0.002566 0.057507
8.27458 12.52197 6.72967 2.311674 -2.310739 -0.842557
5.67262 10.51216 6.72967 -2.311527 2.308492 -0.830629
7.90754 10.13860 14.29012 0.080567 0.045004 0.032941
6.06508 12.90437 11.21667 0.004915 0.004387 0.055264
8.27458 12.52197 9.67166 1.653475 -1.715313 0.149337
5.67262 10.51216 9.67166 -1.793136 1.786863 0.415610
7.88583 10.10725 11.25560 0.001477 -0.000052 0.057921
5.96869 12.81805 8.20066 1.791056 1.782097 0.186429
8.37234 12.41189 12.72939 0.008340 -0.011994 0.070414
5.58080 10.60206 12.71364 0.006701 -0.005091 0.032950
7.97851 10.21608 8.20066 -1.852672 -1.860686 0.249493
5.96869 12.81805 5.25867 -0.350655 -0.363823 -0.269520
8.28104 12.52013 15.81278 0.025979 -0.028903 0.040513
5.58530 10.60250 15.63888 -0.004147 -0.038654 0.078164
7.97851 10.21608 5.25867 0.355964 0.341193 -0.263028
10.65726 3.65919 14.18902 0.004642 0.016838 0.053963
12.88636 3.29841 6.72967 2.320402 -2.322800 -0.837569
10.28440 1.28860 6.72967 -2.304541 2.303642 -0.842765
12.51542 0.90566 14.20479 0.000253 0.000030 0.044833
10.68521 3.66972 11.21402 -0.003223 0.004570 0.050798
12.88636 3.29841 9.67166 1.728531 -1.732686 0.162406
10.28440 1.28860 9.67166 -1.791992 1.780226 0.329691
12.50251 0.89230 11.22394 -0.009468 -0.006055 0.050692
10.58047 3.59449 8.20066 1.809184 1.821351 0.190542
12.99254 3.18852 12.72977 -0.013476 0.008852 0.045611
10.19436 1.37012 12.72446 0.010785 -0.009447 0.047360
12.59029 0.99252 8.20066 -1.821420 -1.801639 0.191194
10.58047 3.59449 5.25867 -0.355136 -0.350818 -0.260137
12.90716 3.27017 15.80517 -0.018953 0.030958 0.044896
10.26858 1.30148 15.79443 0.012784 -0.016326 0.049686
12.59029 0.99252 5.25867 0.345258 0.354408 -0.259682
10.70566 8.26216 14.18255 0.076709 0.085233 0.141131
12.88636 7.91019 6.72967 2.317844 -2.313042 -0.843753
10.28440 5.90038 6.72967 -2.312633 2.311739 -0.829069
12.51918 5.51824 14.18733 0.020108 0.021963 0.057787
10.67933 8.29455 11.22151 0.012120 0.014473 0.073054
12.88636 7.91019 9.67166 1.687441 -1.693829 0.163916
10.28440 5.90038 9.67166 -1.818435 1.823058 0.356452
12.51300 5.49815 11.21519 0.008452 0.002627 0.050096
10.58047 8.20627 8.20066 1.782855 1.795641 0.201812
12.99899 7.80541 12.71439 -0.028234 0.031010 0.065086
10.20936 5.97307 12.67991 -0.002603 0.012172 0.048294
12.59029 5.60430 8.20066 -1.823760 -1.801632 0.192915
10.58047 8.20627 5.25867 -0.358404 -0.357071 -0.266312
12.92656 7.88105 15.78025 -0.144903 0.119558 0.193955
10.30191 5.87780 15.81647 -0.012671 0.047687 0.063684
12.59029 5.60430 5.25867 0.346559 0.360658 -0.261195
10.65496 12.88590 14.19701 -0.025360 -0.030839 0.054755
12.88636 12.52197 6.72967 2.318666 -2.306738 -0.845426
10.28440 10.51216 6.72967 -2.306430 2.308898 -0.841387
12.52243 10.13547 14.21086 -0.138391 -0.151635 0.158196
10.67355 12.89902 11.21947 -0.007424 -0.005917 0.048506
12.88636 12.52197 9.67166 1.675452 -1.674254 0.143895
10.28440 10.51216 9.67166 -1.829327 1.775018 0.372768
12.50316 10.12094 11.21745 -0.013417 -0.020872 0.074562
10.58047 12.81805 8.20066 1.795633 1.799733 0.183054
12.98642 12.41282 12.72826 -0.010392 -0.011114 0.056483
10.19613 10.58787 12.72792 0.014553 -0.010894 0.071133
12.59029 10.21608 8.20066 -1.825576 -1.816723 0.187869
10.58047 12.81805 5.25867 -0.356627 -0.360546 -0.264415
12.90771 12.50088 15.79596 0.002362 -0.019422 0.038426
10.28446 10.52406 15.79820 0.126364 -0.180154 0.255280
12.59029 10.21608 5.25867 0.345337 0.343818 -0.262291
6.91075 9.11748 17.48111 4.329332 -2.118075 1.521439
6.53590 9.20217 20.61583 1.879968 -0.003134 -0.890407
8.80145 8.96184 19.85054 -5.936244 -0.148714 0.930083
5.43885 7.78599 20.23179 1.113598 -0.573203 -0.485071
6.86724 9.14911 22.39726 1.240294 -0.199111 -0.104337
5.80910 10.82731 20.11723 1.832409 -0.917925 -0.158154
9.58645 10.07239 19.60325 -3.754546 0.040941 0.535512
9.39222 7.69674 19.92089 -2.968483 1.318232 -0.203366
5.23277 7.77392 19.18388 -0.256509 -0.207974 -1.110294
5.82994 6.81076 20.53380 0.206601 -0.147056 -0.000103
4.51572 7.90684 20.74694 -1.092383 0.372801 0.739809
7.31197 8.20793 22.70169 0.380334 -0.365605 0.129056
7.51234 9.96781 22.66313 0.570246 0.505595 0.446856
5.97377 9.24030 22.94761 -1.568002 0.253567 0.821694
4.87413 10.89815 20.55660 -2.279099 0.058459 1.141341
6.36252 11.68160 20.40497 0.916044 1.079177 0.600122
5.69349 10.89395 19.07892 -0.266485 -0.045269 -1.961495
10.30029 10.17442 20.26555 4.357031 0.425083 3.914190
9.99892 9.92707 18.72449 2.612136 -0.260987 -5.003935
9.10662 11.01054 19.59436 -1.308357 1.183198 -0.165723
8.75912 6.88956 20.10871 -1.710297 -1.245502 0.640399
9.84253 7.43898 19.06693 2.245448 -0.987906 -3.989769
10.08502 7.73468 20.61825 3.951825 -0.256807 3.892158
8.01797 8.56499 17.78773 -4.583886 2.309529 -1.041710
-----------------------------------------------------------------------------------
total drift: 0.057978 -0.041327 0.020780
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2005.3242948330 eV
energy without entropy= -2005.3613955455 energy(sigma->0) = -2005.33666174
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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 %