vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.06.26 23:52:06
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.45 0.73 1.11 0.75 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Ti_sv 26Sep2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Ti_sv 26Sep2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.239 12.277 0.25E-04 0.71E-04 0.16E-07
0 8 10.239 11.419 0.53E-04 0.11E-03 0.30E-07
1 8 10.239 4.010 0.22E-04 0.72E-04 0.29E-07
1 8 10.239 6.182 0.36E-03 0.20E-04 0.85E-07
2 7 10.239 47.177 0.44E-03 0.46E-03 0.68E-07
2 7 10.239 42.437 0.43E-03 0.44E-03 0.66E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Ti_sv 26Sep2005 :
energy of atom 1 EATOM=-1588.0892
kinetic energy error for atom= 0.0139 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 3 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.001 0.164 0.592- 87 1.84 182 1.84 73 1.99 172 1.99 83 2.27 178 2.28 3 3.23 24 3.35
56 3.35 72 3.37 8 3.37
2 0.167 0.331 0.274- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.001 0.164 0.461- 178 1.87 83 1.87 176 1.98 77 1.98 79 2.21 174 2.21 5 3.17 1 3.23
22 3.45 54 3.45
4 0.167 0.331 0.393- 78 1.84 95 1.84 77 2.02 96 2.02 100 2.05 81 2.05 6 2.87 2 2.94
5 0.001 0.164 0.334- 180 1.84 81 1.84 79 2.05 174 2.05 75 2.05 170 2.05 7 2.94 3 3.17
6 0.168 0.331 0.509- 96 1.84 77 1.85 82 1.97 99 1.99 92 2.11 73 2.13 4 2.87 8 2.87
27 3.46 35 3.47 11 3.47
7 0.001 0.164 0.215- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.168 0.331 0.625- 92 1.78 73 1.79 103 1.89 86 1.91 6 2.87 9 3.35 25 3.36 1 3.37
33 3.40
9 0.002 0.496 0.590- 198 1.83 103 1.85 89 1.99 188 1.99 99 2.23 194 2.26 11 3.20 8 3.35
16 3.37 56 3.37 64 3.40
10 0.167 0.664 0.274- 90 1.84 107 1.84 101 2.05 120 2.05 116 2.05 97 2.05 12 2.94
11 0.001 0.497 0.461- 194 1.86 99 1.87 93 1.97 192 1.98 95 2.21 190 2.21 13 3.16 9 3.20
14 3.46 54 3.47 6 3.47 62 3.48
12 0.167 0.664 0.393- 94 1.84 111 1.84 112 2.01 93 2.01 97 2.05 116 2.05 14 2.87 10 2.94
13 0.001 0.497 0.334- 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 0.167 0.664 0.509- 112 1.85 93 1.85 98 1.98 115 1.99 108 2.08 89 2.11 12 2.87 16 2.87
35 3.46 11 3.46 19 3.47 43 3.47
15 0.001 0.497 0.215- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.167 0.664 0.625- 108 1.79 89 1.79 102 1.89 119 1.91 14 2.87 17 3.36 33 3.36 9 3.37
41 3.38
17 0.999 0.830 0.592- 214 1.85 119 1.85 204 1.96 105 2.00 210 2.27 115 2.28 19 3.22 72 3.36
16 3.36 24 3.37 64 3.38
18 0.167 0.997 0.274- 75 1.84 106 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.000 0.830 0.462- 115 1.86 210 1.87 208 1.97 109 1.98 206 2.22 111 2.22 21 3.17 17 3.22
62 3.46 70 3.46 22 3.46 14 3.47
20 0.167 0.997 0.393- 79 1.84 110 1.84 80 2.01 109 2.01 84 2.05 113 2.05 22 2.86 18 2.94
21 0.001 0.831 0.334- 113 1.84 212 1.84 206 2.05 111 2.05 107 2.05 202 2.05 23 2.94 19 3.17
22 0.166 0.998 0.509- 109 1.85 80 1.85 83 1.97 114 1.99 76 2.11 105 2.12 20 2.86 24 2.88
3 3.45 19 3.46 27 3.47
23 0.001 0.831 0.215- 117 1.84 216 1.84 202 2.05 107 2.05 21 2.94
24 0.166 0.997 0.625- 105 1.79 76 1.80 118 1.87 87 1.91 22 2.88 41 3.32 1 3.35 25 3.36
17 3.37
25 0.333 0.164 0.591- 86 1.84 135 1.84 121 1.98 76 1.98 82 2.26 131 2.27 27 3.22 8 3.36
48 3.36 24 3.36 32 3.37
26 0.501 0.331 0.274- 122 1.84 139 1.84 133 2.05 152 2.05 148 2.05 129 2.05 28 2.94
27 0.334 0.164 0.461- 131 1.86 82 1.87 125 1.97 80 1.98 127 2.21 78 2.21 29 3.17 25 3.22
6 3.46 30 3.46 46 3.47 22 3.47
28 0.501 0.331 0.393- 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 0.334 0.164 0.334- 84 1.84 129 1.84 127 2.05 78 2.05 74 2.05 123 2.05 31 2.94 27 3.17
30 0.501 0.331 0.509- 144 1.85 125 1.85 147 1.98 130 1.98 140 2.08 121 2.12 28 2.87 32 2.87
35 3.46 27 3.46 51 3.47 59 3.48
31 0.334 0.164 0.215- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.500 0.330 0.625- 140 1.78 121 1.79 151 1.89 134 1.91 30 2.87 49 3.36 33 3.36 25 3.37
57 3.39
33 0.337 0.500 0.592- 151 1.86 102 1.86 137 1.90 92 2.04 147 2.28 98 2.28 35 3.23 32 3.36
16 3.36 40 3.38 8 3.40
34 0.501 0.664 0.274- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.335 0.498 0.462- 98 1.86 147 1.87 141 1.96 96 1.99 143 2.22 94 2.23 37 3.18 33 3.23
30 3.46 14 3.46 38 3.46 6 3.47
36 0.501 0.664 0.393- 142 1.84 159 1.84 141 2.04 160 2.04 145 2.05 164 2.05 34 2.94 38 2.96
37 0.334 0.497 0.334- 100 1.84 145 1.84 94 2.05 143 2.05 90 2.05 139 2.05 39 2.94 35 3.18
38 0.500 0.664 0.513- 141 1.88 160 1.88 163 1.98 146 1.99 156 2.12 137 2.12 36 2.96 40 3.01
35 3.46 67 3.48
39 0.334 0.497 0.215- 104 1.84 149 1.84 90 2.05 139 2.05 37 2.94
40 0.500 0.666 0.634- 217 1.84 156 1.88 137 1.90 167 1.94 150 1.98 38 3.01 65 3.37 33 3.38
41 0.330 0.834 0.588- 167 1.77 118 1.89 108 2.00 153 2.00 114 2.19 163 2.25 43 3.16 24 3.32
16 3.38 48 3.38
42 0.501 0.997 0.274- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.334 0.830 0.461- 163 1.86 114 1.87 112 1.97 157 1.98 159 2.19 110 2.21 45 3.15 41 3.16
46 3.47 14 3.47
44 0.501 0.997 0.393- 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 0.334 0.831 0.334- 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 0.501 0.997 0.509- 157 1.85 128 1.85 162 1.98 131 1.99 153 2.09 124 2.11 44 2.87 48 2.87
51 3.46 27 3.47 67 3.47 43 3.47
47 0.334 0.831 0.215- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.500 0.997 0.625- 153 1.79 124 1.79 166 1.88 135 1.91 46 2.87 65 3.35 25 3.36 49 3.37
41 3.38
49 0.667 0.164 0.591- 134 1.85 183 1.85 124 1.98 169 1.98 179 2.26 130 2.27 51 3.21 72 3.36
32 3.36 56 3.36 48 3.37
50 0.834 0.331 0.274- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.667 0.164 0.461- 130 1.86 179 1.86 128 1.97 173 1.98 175 2.21 126 2.21 53 3.17 49 3.21
70 3.46 46 3.46 54 3.46 30 3.47
52 0.834 0.331 0.393- 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 0.667 0.164 0.334- 132 1.84 177 1.84 175 2.05 126 2.05 171 2.05 122 2.05 55 2.94 51 3.17
54 0.835 0.330 0.509- 192 1.85 173 1.85 178 1.97 195 1.98 188 2.11 169 2.12 52 2.86 56 2.87
3 3.45 51 3.46 11 3.47
55 0.667 0.164 0.215- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94
56 0.834 0.330 0.624- 169 1.79 188 1.79 199 1.86 182 1.91 54 2.87 57 3.33 1 3.35 49 3.36
9 3.37
57 0.670 0.494 0.589- 150 1.76 199 1.90 185 1.99 140 2.01 195 2.21 146 2.24 59 3.17 56 3.33
64 3.37 32 3.39
58 0.834 0.664 0.274- 186 1.84 203 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.667 0.498 0.461- 195 1.87 146 1.87 189 1.97 144 1.98 142 2.20 191 2.21 61 3.15 57 3.17
30 3.48 62 3.48
60 0.834 0.664 0.393- 190 1.84 207 1.84 208 2.02 189 2.02 193 2.05 212 2.05 62 2.89 58 2.94
61 0.667 0.497 0.334- 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 0.834 0.664 0.510- 208 1.85 189 1.86 211 1.98 194 1.98 185 2.10 204 2.12 60 2.89 64 2.90
19 3.46 67 3.47 11 3.48 59 3.48
63 0.667 0.497 0.215- 197 1.84 152 1.84 187 2.05 138 2.05 61 2.94
64 0.833 0.662 0.627- 185 1.79 204 1.82 198 1.91 215 1.92 62 2.90 57 3.37 17 3.38 9 3.40
65 3.42
65 0.663 0.829 0.591- 215 1.83 166 1.87 156 1.92 201 2.04 162 2.25 211 2.28 67 3.21 48 3.35
40 3.37 72 3.40 64 3.42
66 0.834 0.997 0.274- 171 1.84 202 1.84 184 2.05 213 2.05 209 2.05 180 2.05 68 2.94
67 0.666 0.829 0.462- 211 1.86 162 1.87 160 1.96 205 2.00 207 2.21 158 2.22 69 3.17 65 3.21
62 3.47 46 3.47 70 3.47 38 3.48
68 0.834 0.997 0.393- 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 0.667 0.831 0.334- 209 1.84 164 1.84 207 2.05 158 2.05 203 2.05 154 2.05 71 2.94 67 3.17
70 0.833 0.996 0.509- 205 1.84 176 1.85 210 1.98 179 1.98 201 2.10 172 2.13 72 2.87 68 2.87
19 3.46 51 3.46 67 3.47
71 0.667 0.831 0.215- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.833 0.997 0.624- 201 1.78 172 1.79 183 1.90 214 1.91 70 2.87 49 3.36 17 3.36 1 3.37
65 3.40
73 0.100 0.263 0.576- 8 1.79 1 1.99 6 2.13
74 0.261 0.237 0.274- 2 1.84 31 2.05 29 2.05
75 0.073 0.091 0.274- 18 1.84 7 2.05 5 2.05
76 0.234 0.064 0.576- 24 1.80 25 1.98 22 2.11
77 0.101 0.265 0.456- 6 1.85 3 1.98 4 2.02
78 0.261 0.237 0.393- 4 1.84 29 2.05 27 2.21
79 0.073 0.091 0.393- 20 1.84 5 2.05 3 2.21
80 0.233 0.064 0.455- 22 1.85 27 1.98 20 2.01
81 0.095 0.258 0.334- 5 1.84 4 2.05 2 2.05
82 0.268 0.230 0.516- 27 1.87 6 1.97 25 2.26
83 0.066 0.098 0.516- 3 1.87 22 1.97 1 2.27
84 0.240 0.070 0.334- 29 1.84 20 2.05 18 2.05
85 0.095 0.258 0.215- 7 1.84 2 2.05
86 0.262 0.235 0.640- 25 1.84 8 1.91
87 0.071 0.093 0.641- 1 1.84 24 1.91
88 0.240 0.070 0.215- 31 1.84 18 2.05
89 0.101 0.596 0.575- 16 1.79 9 1.99 14 2.11
90 0.261 0.570 0.274- 10 1.84 39 2.05 37 2.05
91 0.073 0.425 0.274- 2 1.84 15 2.05 13 2.05
92 0.235 0.398 0.576- 8 1.78 33 2.04 6 2.11
93 0.101 0.598 0.455- 14 1.85 11 1.97 12 2.01
94 0.261 0.570 0.393- 12 1.84 37 2.05 35 2.23
95 0.073 0.425 0.393- 4 1.84 13 2.05 11 2.21
96 0.234 0.397 0.455- 6 1.84 35 1.99 4 2.02
97 0.095 0.591 0.334- 13 1.84 12 2.05 10 2.05
98 0.268 0.564 0.516- 35 1.86 14 1.98 33 2.28
99 0.067 0.431 0.516- 11 1.87 6 1.99 9 2.23
100 0.240 0.403 0.334- 37 1.84 4 2.05 2 2.05
101 0.095 0.591 0.215- 15 1.84 10 2.05
102 0.261 0.569 0.641- 33 1.86 16 1.89
103 0.072 0.425 0.640- 9 1.85 8 1.89
104 0.240 0.403 0.215- 39 1.84 2 2.05
105 0.099 0.930 0.576- 24 1.79 17 2.00 22 2.12
106 0.261 0.903 0.274- 18 1.84 47 2.05 45 2.05
107 0.073 0.758 0.274- 10 1.84 23 2.05 21 2.05
108 0.231 0.732 0.575- 16 1.79 41 2.00 14 2.08
109 0.101 0.931 0.455- 22 1.85 19 1.98 20 2.01
110 0.261 0.903 0.393- 20 1.84 45 2.05 43 2.21
111 0.073 0.758 0.393- 12 1.84 21 2.05 19 2.22
112 0.233 0.730 0.455- 14 1.85 43 1.97 12 2.01
113 0.095 0.925 0.334- 21 1.84 20 2.05 18 2.05
114 0.267 0.897 0.515- 43 1.87 22 1.99 41 2.19
115 0.065 0.764 0.516- 19 1.86 14 1.99 17 2.28
116 0.240 0.737 0.334- 45 1.84 12 2.05 10 2.05
117 0.095 0.925 0.215- 23 1.84 18 2.05
118 0.260 0.904 0.641- 24 1.87 41 1.89
119 0.071 0.759 0.641- 17 1.85 16 1.91
120 0.240 0.737 0.215- 47 1.84 10 2.05
121 0.433 0.263 0.576- 32 1.79 25 1.98 30 2.12
122 0.595 0.237 0.274- 26 1.84 55 2.05 53 2.05
123 0.406 0.091 0.274- 42 1.84 31 2.05 29 2.05
124 0.567 0.065 0.576- 48 1.79 49 1.98 46 2.11
125 0.434 0.265 0.455- 30 1.85 27 1.97 28 2.01
126 0.595 0.237 0.393- 28 1.84 53 2.05 51 2.21
127 0.406 0.091 0.393- 44 1.84 29 2.05 27 2.21
128 0.567 0.063 0.455- 46 1.85 51 1.97 44 2.01
129 0.428 0.258 0.334- 29 1.84 28 2.05 26 2.05
130 0.601 0.229 0.516- 51 1.86 30 1.98 49 2.27
131 0.400 0.098 0.516- 27 1.86 46 1.99 25 2.27
132 0.573 0.070 0.334- 53 1.84 44 2.05 42 2.05
133 0.428 0.258 0.215- 31 1.84 26 2.05
134 0.595 0.234 0.640- 49 1.85 32 1.91
135 0.405 0.093 0.640- 25 1.84 48 1.91
136 0.573 0.070 0.215- 55 1.84 42 2.05
137 0.433 0.596 0.580- 40 1.90 33 1.90 38 2.12
138 0.595 0.570 0.274- 34 1.84 63 2.05 61 2.05
139 0.406 0.425 0.274- 26 1.84 39 2.05 37 2.05
140 0.568 0.394 0.575- 32 1.78 57 2.01 30 2.08
141 0.435 0.598 0.457- 38 1.88 35 1.96 36 2.04
142 0.595 0.570 0.393- 36 1.84 61 2.05 59 2.20
143 0.406 0.425 0.393- 28 1.84 37 2.05 35 2.22
144 0.566 0.397 0.455- 30 1.85 59 1.98 28 2.01
145 0.428 0.591 0.334- 37 1.84 36 2.05 34 2.05
146 0.602 0.562 0.516- 59 1.87 38 1.99 57 2.24
147 0.400 0.432 0.517- 35 1.87 30 1.98 33 2.28
148 0.573 0.403 0.334- 61 1.84 28 2.05 26 2.05
149 0.428 0.591 0.215- 39 1.84 34 2.05
150 0.600 0.563 0.634- 57 1.76 40 1.98
151 0.406 0.424 0.641- 33 1.86 32 1.89
152 0.573 0.403 0.215- 63 1.84 26 2.05
153 0.432 0.933 0.575- 48 1.79 41 2.00 46 2.09
154 0.595 0.903 0.274- 42 1.84 71 2.05 69 2.05
155 0.406 0.758 0.274- 34 1.84 47 2.05 45 2.05
156 0.567 0.732 0.579- 40 1.88 65 1.92 38 2.12
157 0.434 0.931 0.455- 46 1.85 43 1.98 44 2.01
158 0.595 0.903 0.393- 44 1.84 69 2.05 67 2.22
159 0.406 0.758 0.393- 36 1.84 45 2.05 43 2.19
160 0.566 0.729 0.457- 38 1.88 67 1.96 36 2.04
161 0.428 0.925 0.334- 45 1.84 44 2.05 42 2.05
162 0.601 0.896 0.516- 67 1.87 46 1.98 65 2.25
163 0.399 0.765 0.516- 43 1.86 38 1.98 41 2.25
164 0.573 0.737 0.334- 69 1.84 36 2.05 34 2.05
165 0.428 0.925 0.215- 47 1.84 42 2.05
166 0.595 0.904 0.641- 65 1.87 48 1.88
167 0.399 0.763 0.634- 41 1.77 40 1.94
168 0.573 0.737 0.215- 71 1.84 34 2.05
169 0.767 0.263 0.575- 56 1.79 49 1.98 54 2.12
170 0.928 0.237 0.274- 50 1.84 7 2.05 5 2.05
171 0.740 0.091 0.274- 66 1.84 55 2.05 53 2.05
172 0.901 0.064 0.576- 72 1.79 1 1.99 70 2.13
173 0.768 0.264 0.455- 54 1.85 51 1.98 52 2.01
174 0.928 0.237 0.393- 52 1.84 5 2.05 3 2.21
175 0.740 0.091 0.393- 68 1.84 53 2.05 51 2.21
176 0.900 0.063 0.456- 70 1.85 3 1.98 68 2.02
177 0.761 0.258 0.334- 53 1.84 52 2.05 50 2.05
178 0.935 0.229 0.516- 3 1.87 54 1.97 1 2.28
179 0.733 0.098 0.516- 51 1.86 70 1.98 49 2.26
180 0.906 0.070 0.334- 5 1.84 68 2.05 66 2.05
181 0.761 0.258 0.215- 55 1.84 50 2.05
182 0.930 0.234 0.641- 1 1.84 56 1.91
183 0.738 0.093 0.640- 49 1.85 72 1.90
184 0.906 0.070 0.215- 7 1.84 66 2.05
185 0.770 0.595 0.576- 64 1.79 57 1.99 62 2.10
186 0.928 0.570 0.274- 58 1.84 15 2.05 13 2.05
187 0.740 0.425 0.274- 50 1.84 63 2.05 61 2.05
188 0.901 0.397 0.575- 56 1.79 9 1.99 54 2.11
189 0.768 0.598 0.456- 62 1.86 59 1.97 60 2.02
190 0.928 0.570 0.393- 60 1.84 13 2.05 11 2.21
191 0.740 0.425 0.393- 52 1.84 61 2.05 59 2.21
192 0.900 0.396 0.455- 54 1.85 11 1.98 52 2.01
193 0.761 0.591 0.334- 61 1.84 60 2.05 58 2.05
194 0.935 0.563 0.516- 11 1.86 62 1.98 9 2.26
195 0.734 0.431 0.515- 59 1.87 54 1.98 57 2.21
196 0.906 0.403 0.334- 13 1.84 52 2.05 50 2.05
197 0.761 0.591 0.215- 63 1.84 58 2.05
198 0.932 0.567 0.639- 9 1.83 64 1.91
199 0.741 0.422 0.641- 56 1.86 57 1.90
200 0.906 0.403 0.215- 15 1.84 50 2.05
201 0.766 0.931 0.575- 72 1.78 65 2.04 70 2.10
202 0.928 0.903 0.274- 66 1.84 23 2.05 21 2.05
203 0.740 0.758 0.274- 58 1.84 71 2.05 69 2.05
204 0.901 0.731 0.578- 64 1.82 17 1.96 62 2.12
205 0.768 0.931 0.455- 70 1.84 67 2.00 68 2.02
206 0.928 0.903 0.393- 68 1.84 21 2.05 19 2.22
207 0.740 0.758 0.393- 60 1.84 69 2.05 67 2.21
208 0.900 0.730 0.456- 62 1.85 19 1.97 60 2.02
209 0.761 0.925 0.334- 69 1.84 68 2.05 66 2.05
210 0.934 0.896 0.517- 19 1.87 70 1.98 17 2.27
211 0.733 0.764 0.516- 67 1.86 62 1.98 65 2.28
212 0.906 0.737 0.334- 21 1.84 60 2.05 58 2.05
213 0.761 0.925 0.215- 71 1.84 66 2.05
214 0.929 0.902 0.641- 17 1.85 72 1.91
215 0.739 0.761 0.638- 65 1.83 64 1.92
216 0.906 0.737 0.215- 23 1.84 58 2.05
217 0.506 0.669 0.708- 40 1.84
218 0.467 0.685 0.801- 221 1.77 220 1.81 222 1.84
219 0.720 0.650 0.761- 223 1.36 224 1.38
220 0.372 0.594 0.799- 227 1.04 225 1.05 226 1.09 218 1.81
221 0.524 0.670 0.864- 230 1.03 229 1.06 228 1.08 218 1.77
222 0.423 0.809 0.791- 231 1.00 233 1.02 232 1.04 218 1.84
223 0.780 0.726 0.769- 234 0.91 235 0.91 236 1.03 219 1.36
224 0.745 0.557 0.776- 239 0.91 238 0.94 237 1.01 219 1.38
225 0.340 0.597 0.760- 220 1.05
226 0.397 0.521 0.807- 220 1.09
227 0.319 0.609 0.827- 220 1.04
228 0.552 0.598 0.870- 221 1.08
229 0.580 0.723 0.868- 221 1.06
230 0.476 0.680 0.896- 221 1.03
231 0.374 0.822 0.820- 222 1.00
232 0.476 0.863 0.794- 222 1.04
233 0.393 0.820 0.754- 222 1.02
234 0.798 0.734 0.804- 223 0.91
235 0.833 0.710 0.749- 223 0.91
236 0.759 0.795 0.759- 223 1.03
237 0.697 0.503 0.770- 224 1.01
238 0.798 0.534 0.757- 224 0.94
239 0.761 0.562 0.812- 224 0.91
240 0.657 0.648 0.720-
LATTYP: Found a simple tetragonal cell.
ALAT = 13.8353400000
C/A-ratio = 1.7901952536
Lattice vectors:
A1 = ( 13.8353400000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 13.8353400000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 24.7679600000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4740.9995
direct lattice vectors reciprocal lattice vectors
13.835340000 0.000000000 0.000000000 0.072278672 0.000000000 0.000000000
0.000000000 13.835340000 0.000000000 0.000000000 0.072278672 0.000000000
0.000000000 0.000000000 24.767960000 0.000000000 0.000000000 0.040374742
length of vectors
13.835340000 13.835340000 24.767960000 0.072278672 0.072278672 0.040374742
position of ions in fractional coordinates (direct lattice)
0.000716430 0.163793000 0.591943950
0.167180220 0.330647870 0.274276130
0.000523170 0.163908570 0.461460230
0.167180220 0.330647870 0.393058220
0.000513550 0.163981200 0.333667180
0.168490760 0.330924940 0.508797170
0.000513550 0.163981200 0.214885090
0.168098160 0.331049250 0.624584970
0.001802920 0.495538940 0.590359840
0.167180220 0.663981200 0.274276130
0.000845630 0.497213540 0.461352700
0.167180220 0.663981200 0.393058220
0.000513550 0.497314540 0.333667180
0.167075060 0.663726440 0.508818750
0.000513550 0.497314540 0.214885090
0.166871000 0.663983670 0.624584060
0.999219280 0.829782720 0.591873870
0.167180220 0.997314540 0.274276130
0.000046960 0.830361150 0.461784470
0.167180220 0.997314540 0.393058220
0.000513550 0.830647870 0.333667180
0.166055600 0.997833730 0.508652750
0.000513550 0.830647870 0.214885090
0.166375580 0.997099300 0.624757300
0.333219440 0.163662780 0.591438000
0.500513550 0.330647870 0.274276130
0.334050130 0.163914570 0.461462500
0.500513550 0.330647870 0.393058220
0.333846880 0.163981200 0.333667180
0.500584340 0.330644240 0.508773390
0.333846880 0.163981200 0.214885090
0.500448930 0.329967040 0.624641950
0.336909500 0.500138760 0.592461100
0.500513550 0.663981200 0.274276130
0.335181940 0.498446590 0.462118140
0.500513550 0.663981200 0.393058220
0.333846880 0.497314540 0.333667180
0.500285550 0.663546680 0.512617320
0.333846880 0.497314540 0.214885090
0.500198270 0.665597240 0.634115700
0.329828360 0.834062890 0.588412470
0.500513550 0.997314540 0.274276130
0.334240210 0.830034950 0.460843940
0.500513550 0.997314540 0.393058220
0.333846880 0.830647870 0.333667180
0.500555400 0.997104410 0.508798330
0.333846880 0.830647870 0.214885090
0.499707630 0.997351420 0.624770950
0.666950270 0.163515690 0.591202390
0.833846880 0.330647870 0.274276130
0.667187370 0.163544820 0.461489760
0.833846880 0.330647870 0.393058220
0.667180220 0.163981200 0.333667180
0.834516490 0.329726720 0.508509010
0.667180220 0.163981200 0.214885090
0.833980480 0.329669150 0.624485770
0.670212180 0.494075610 0.588729030
0.833846880 0.663981200 0.274276130
0.667288970 0.498024490 0.460963740
0.833846880 0.663981200 0.393058220
0.667180220 0.497314540 0.333667180
0.834384520 0.664306640 0.509791840
0.667180220 0.497314540 0.214885090
0.832970270 0.661693820 0.627021160
0.663192100 0.829360850 0.591387330
0.833846880 0.997314540 0.274276130
0.666165590 0.828809270 0.461823320
0.833846880 0.997314540 0.393058220
0.667180220 0.830647870 0.333667180
0.833060800 0.996377310 0.508779300
0.667180220 0.830647870 0.214885090
0.832951520 0.996955280 0.624487260
0.100373370 0.263174450 0.575957550
0.261213550 0.236614540 0.274276130
0.073146880 0.091347870 0.274276130
0.233724220 0.064381030 0.575506010
0.101452680 0.264556120 0.455634200
0.261213550 0.236614540 0.393058220
0.073146880 0.091347870 0.393058220
0.232674450 0.063525350 0.455420980
0.094546880 0.258014540 0.333667180
0.268201950 0.229708420 0.516232530
0.066128350 0.098135700 0.516215490
0.239813550 0.069947870 0.333667180
0.094546880 0.258014540 0.214885090
0.262276380 0.234547440 0.640324770
0.071291130 0.092853180 0.640834890
0.239813550 0.069947870 0.214885090
0.100595280 0.596244140 0.575448880
0.261213550 0.569947870 0.274276130
0.073146880 0.424681200 0.274276130
0.234655540 0.397790620 0.575697360
0.101231550 0.597618220 0.455234050
0.261213550 0.569947870 0.393058220
0.073146880 0.424681200 0.393058220
0.233537970 0.396865510 0.455473400
0.094546880 0.591347870 0.333667180
0.268362010 0.563517860 0.516448500
0.066585320 0.431393250 0.516034160
0.239813550 0.403281200 0.333667180
0.094546880 0.591347870 0.214885090
0.260840660 0.569134840 0.640885970
0.072303540 0.424811360 0.640252360
0.239813550 0.403281200 0.214885090
0.099243170 0.929964040 0.575595650
0.261213550 0.903281200 0.274276130
0.073146880 0.758014540 0.274276130
0.230836690 0.731896230 0.574730930
0.100553500 0.931488850 0.455359410
0.261213550 0.903281200 0.393058220
0.073146880 0.758014540 0.393058220
0.232962830 0.729984870 0.455394190
0.094546880 0.924681200 0.333667180
0.267300530 0.896806470 0.515022760
0.065374890 0.764210250 0.516017200
0.239813550 0.736614540 0.333667180
0.094546880 0.924681200 0.214885090
0.259827580 0.904196640 0.640773650
0.071419060 0.758893310 0.640788280
0.239813550 0.736614540 0.214885090
0.432817560 0.262799620 0.575782430
0.594546880 0.236614540 0.274276130
0.406480220 0.091347870 0.274276130
0.567420020 0.064501490 0.575700280
0.434204730 0.264556910 0.455311580
0.594546880 0.236614540 0.393058220
0.406480220 0.091347870 0.393058220
0.566636740 0.063068390 0.455294200
0.427880220 0.258014540 0.333667180
0.601119400 0.229090310 0.515848250
0.399698250 0.098396230 0.515802870
0.573146880 0.069947870 0.333667180
0.427880220 0.258014540 0.214885090
0.595427370 0.234150770 0.640238310
0.404523910 0.092933810 0.640390200
0.573146880 0.069947870 0.214885090
0.432895190 0.596190670 0.579738210
0.594546880 0.569947870 0.274276130
0.406480220 0.424681200 0.274276130
0.568207160 0.394109300 0.574879700
0.435185860 0.598497280 0.456982790
0.594546880 0.569947870 0.393058220
0.406480220 0.424681200 0.393058220
0.566407870 0.396654220 0.455434810
0.427880220 0.591347870 0.333667180
0.601914940 0.562384630 0.516348050
0.400188200 0.431702250 0.516577510
0.573146880 0.403281200 0.333667180
0.427880220 0.591347870 0.214885090
0.600090040 0.563207360 0.633792600
0.405527290 0.424073720 0.640933920
0.573146880 0.403281200 0.214885090
0.432416530 0.932724590 0.574837010
0.594546880 0.903281200 0.274276130
0.406480220 0.758014540 0.274276130
0.567159560 0.731676550 0.579444820
0.434410080 0.931278530 0.455368390
0.594546880 0.903281200 0.393058220
0.406480220 0.758014540 0.393058220
0.565824620 0.729088530 0.457122400
0.427880220 0.924681200 0.333667180
0.600896000 0.896177070 0.516214320
0.399018580 0.764977670 0.515964700
0.573146880 0.736614540 0.333667180
0.427880220 0.924681200 0.214885090
0.594527630 0.904423490 0.641037600
0.399004340 0.762845680 0.633636400
0.573146880 0.736614540 0.214885090
0.766600310 0.262596320 0.575279050
0.927880220 0.236614540 0.274276130
0.739813550 0.091347870 0.274276130
0.901112910 0.064241720 0.575994960
0.768211040 0.263952360 0.455208430
0.927880220 0.236614540 0.393058220
0.739813550 0.091347870 0.393058220
0.899908200 0.063028370 0.455612100
0.761213550 0.258014540 0.333667180
0.934807050 0.229434860 0.516103100
0.732697230 0.097968020 0.516160170
0.906480220 0.069947870 0.333667180
0.761213550 0.258014540 0.214885090
0.929526400 0.234354320 0.640769520
0.738420630 0.092758820 0.640207460
0.906480220 0.069947870 0.214885090
0.769600770 0.595332800 0.575869240
0.927880220 0.569947870 0.274276130
0.739813550 0.424681200 0.274276130
0.901336210 0.396525790 0.575149060
0.768139050 0.598359050 0.455977680
0.927880220 0.569947870 0.393058220
0.739813550 0.424681200 0.393058220
0.900330620 0.396144340 0.455288130
0.761213550 0.591347870 0.333667180
0.935343230 0.562986320 0.515840900
0.733638000 0.430573390 0.514812520
0.906480220 0.403281200 0.333667180
0.761213550 0.591347870 0.214885090
0.931736250 0.566968410 0.638528230
0.741202480 0.422477680 0.641052190
0.906480220 0.403281200 0.214885090
0.766215170 0.931081000 0.575398060
0.927880220 0.903281200 0.274276130
0.739813550 0.758014540 0.274276130
0.901199350 0.730850130 0.577500900
0.767524320 0.930945150 0.455451430
0.927880220 0.903281200 0.393058220
0.739813550 0.758014540 0.393058220
0.899660510 0.730045370 0.455672750
0.761213550 0.924681200 0.333667180
0.934183550 0.895906610 0.516506950
0.732792760 0.764338890 0.516434600
0.906480220 0.736614540 0.333667180
0.761213550 0.924681200 0.214885090
0.928693090 0.902210910 0.640734990
0.738630400 0.761105920 0.638480670
0.906480220 0.736614540 0.214885090
0.505956840 0.668505860 0.708342100
0.466761000 0.684949450 0.800988670
0.720491290 0.650131500 0.761129110
0.372472470 0.594480720 0.798564590
0.524306130 0.670103730 0.864314830
0.423391280 0.809427710 0.791463520
0.780481780 0.726477880 0.769123740
0.744646250 0.556905620 0.775998740
0.340048680 0.596704180 0.760189040
0.396922850 0.520961630 0.806533190
0.319443790 0.609206560 0.827407160
0.552267650 0.598134680 0.869661140
0.579738740 0.722970110 0.867793950
0.476304340 0.679782370 0.895554790
0.373588910 0.822331390 0.819857140
0.475589050 0.862982040 0.793987020
0.392818180 0.819904500 0.754487290
0.797783060 0.734044920 0.804151310
0.833196620 0.709696390 0.749299420
0.758904620 0.795483410 0.758858220
0.696711100 0.502532640 0.769930610
0.797847120 0.533579420 0.756676560
0.760608320 0.561518930 0.811700180
0.657114440 0.648086000 0.720277350
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
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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)
0.00071643 0.16379300 0.59194395
0.16718022 0.33064787 0.27427613
0.00052317 0.16390857 0.46146023
0.16718022 0.33064787 0.39305822
0.00051355 0.16398120 0.33366718
0.16849076 0.33092494 0.50879717
0.00051355 0.16398120 0.21488509
0.16809816 0.33104925 0.62458497
0.00180292 0.49553894 0.59035984
0.16718022 0.66398120 0.27427613
0.00084563 0.49721354 0.46135270
0.16718022 0.66398120 0.39305822
0.00051355 0.49731454 0.33366718
0.16707506 0.66372644 0.50881875
0.00051355 0.49731454 0.21488509
0.16687100 0.66398367 0.62458406
0.99921928 0.82978272 0.59187387
0.16718022 0.99731454 0.27427613
0.00004696 0.83036115 0.46178447
0.16718022 0.99731454 0.39305822
0.00051355 0.83064787 0.33366718
0.16605560 0.99783373 0.50865275
0.00051355 0.83064787 0.21488509
0.16637558 0.99709930 0.62475730
0.33321944 0.16366278 0.59143800
0.50051355 0.33064787 0.27427613
0.33405013 0.16391457 0.46146250
0.50051355 0.33064787 0.39305822
0.33384688 0.16398120 0.33366718
0.50058434 0.33064424 0.50877339
0.33384688 0.16398120 0.21488509
0.50044893 0.32996704 0.62464195
0.33690950 0.50013876 0.59246110
0.50051355 0.66398120 0.27427613
0.33518194 0.49844659 0.46211814
0.50051355 0.66398120 0.39305822
0.33384688 0.49731454 0.33366718
0.50028555 0.66354668 0.51261732
0.33384688 0.49731454 0.21488509
0.50019827 0.66559724 0.63411570
0.32982836 0.83406289 0.58841247
0.50051355 0.99731454 0.27427613
0.33424021 0.83003495 0.46084394
0.50051355 0.99731454 0.39305822
0.33384688 0.83064787 0.33366718
0.50055540 0.99710441 0.50879833
0.33384688 0.83064787 0.21488509
0.49970763 0.99735142 0.62477095
0.66695027 0.16351569 0.59120239
0.83384688 0.33064787 0.27427613
0.66718737 0.16354482 0.46148976
0.83384688 0.33064787 0.39305822
0.66718022 0.16398120 0.33366718
0.83451649 0.32972672 0.50850901
0.66718022 0.16398120 0.21488509
0.83398048 0.32966915 0.62448577
0.67021218 0.49407561 0.58872903
0.83384688 0.66398120 0.27427613
0.66728897 0.49802449 0.46096374
0.83384688 0.66398120 0.39305822
0.66718022 0.49731454 0.33366718
0.83438452 0.66430664 0.50979184
0.66718022 0.49731454 0.21488509
0.83297027 0.66169382 0.62702116
0.66319210 0.82936085 0.59138733
0.83384688 0.99731454 0.27427613
0.66616559 0.82880927 0.46182332
0.83384688 0.99731454 0.39305822
0.66718022 0.83064787 0.33366718
0.83306080 0.99637731 0.50877930
0.66718022 0.83064787 0.21488509
0.83295152 0.99695528 0.62448726
0.10037337 0.26317445 0.57595755
0.26121355 0.23661454 0.27427613
0.07314688 0.09134787 0.27427613
0.23372422 0.06438103 0.57550601
0.10145268 0.26455612 0.45563420
0.26121355 0.23661454 0.39305822
0.07314688 0.09134787 0.39305822
0.23267445 0.06352535 0.45542098
0.09454688 0.25801454 0.33366718
0.26820195 0.22970842 0.51623253
0.06612835 0.09813570 0.51621549
0.23981355 0.06994787 0.33366718
0.09454688 0.25801454 0.21488509
0.26227638 0.23454744 0.64032477
0.07129113 0.09285318 0.64083489
0.23981355 0.06994787 0.21488509
0.10059528 0.59624414 0.57544888
0.26121355 0.56994787 0.27427613
0.07314688 0.42468120 0.27427613
0.23465554 0.39779062 0.57569736
0.10123155 0.59761822 0.45523405
0.26121355 0.56994787 0.39305822
0.07314688 0.42468120 0.39305822
0.23353797 0.39686551 0.45547340
0.09454688 0.59134787 0.33366718
0.26836201 0.56351786 0.51644850
0.06658532 0.43139325 0.51603416
0.23981355 0.40328120 0.33366718
0.09454688 0.59134787 0.21488509
0.26084066 0.56913484 0.64088597
0.07230354 0.42481136 0.64025236
0.23981355 0.40328120 0.21488509
0.09924317 0.92996404 0.57559565
0.26121355 0.90328120 0.27427613
0.07314688 0.75801454 0.27427613
0.23083669 0.73189623 0.57473093
0.10055350 0.93148885 0.45535941
0.26121355 0.90328120 0.39305822
0.07314688 0.75801454 0.39305822
0.23296283 0.72998487 0.45539419
0.09454688 0.92468120 0.33366718
0.26730053 0.89680647 0.51502276
0.06537489 0.76421025 0.51601720
0.23981355 0.73661454 0.33366718
0.09454688 0.92468120 0.21488509
0.25982758 0.90419664 0.64077365
0.07141906 0.75889331 0.64078828
0.23981355 0.73661454 0.21488509
0.43281756 0.26279962 0.57578243
0.59454688 0.23661454 0.27427613
0.40648022 0.09134787 0.27427613
0.56742002 0.06450149 0.57570028
0.43420473 0.26455691 0.45531158
0.59454688 0.23661454 0.39305822
0.40648022 0.09134787 0.39305822
0.56663674 0.06306839 0.45529420
0.42788022 0.25801454 0.33366718
0.60111940 0.22909031 0.51584825
0.39969825 0.09839623 0.51580287
0.57314688 0.06994787 0.33366718
0.42788022 0.25801454 0.21488509
0.59542737 0.23415077 0.64023831
0.40452391 0.09293381 0.64039020
0.57314688 0.06994787 0.21488509
0.43289519 0.59619067 0.57973821
0.59454688 0.56994787 0.27427613
0.40648022 0.42468120 0.27427613
0.56820716 0.39410930 0.57487970
0.43518586 0.59849728 0.45698279
0.59454688 0.56994787 0.39305822
0.40648022 0.42468120 0.39305822
0.56640787 0.39665422 0.45543481
0.42788022 0.59134787 0.33366718
0.60191494 0.56238463 0.51634805
0.40018820 0.43170225 0.51657751
0.57314688 0.40328120 0.33366718
0.42788022 0.59134787 0.21488509
0.60009004 0.56320736 0.63379260
0.40552729 0.42407372 0.64093392
0.57314688 0.40328120 0.21488509
0.43241653 0.93272459 0.57483701
0.59454688 0.90328120 0.27427613
0.40648022 0.75801454 0.27427613
0.56715956 0.73167655 0.57944482
0.43441008 0.93127853 0.45536839
0.59454688 0.90328120 0.39305822
0.40648022 0.75801454 0.39305822
0.56582462 0.72908853 0.45712240
0.42788022 0.92468120 0.33366718
0.60089600 0.89617707 0.51621432
0.39901858 0.76497767 0.51596470
0.57314688 0.73661454 0.33366718
0.42788022 0.92468120 0.21488509
0.59452763 0.90442349 0.64103760
0.39900434 0.76284568 0.63363640
0.57314688 0.73661454 0.21488509
0.76660031 0.26259632 0.57527905
0.92788022 0.23661454 0.27427613
0.73981355 0.09134787 0.27427613
0.90111291 0.06424172 0.57599496
0.76821104 0.26395236 0.45520843
0.92788022 0.23661454 0.39305822
0.73981355 0.09134787 0.39305822
0.89990820 0.06302837 0.45561210
0.76121355 0.25801454 0.33366718
0.93480705 0.22943486 0.51610310
0.73269723 0.09796802 0.51616017
0.90648022 0.06994787 0.33366718
0.76121355 0.25801454 0.21488509
0.92952640 0.23435432 0.64076952
0.73842063 0.09275882 0.64020746
0.90648022 0.06994787 0.21488509
0.76960077 0.59533280 0.57586924
0.92788022 0.56994787 0.27427613
0.73981355 0.42468120 0.27427613
0.90133621 0.39652579 0.57514906
0.76813905 0.59835905 0.45597768
0.92788022 0.56994787 0.39305822
0.73981355 0.42468120 0.39305822
0.90033062 0.39614434 0.45528813
0.76121355 0.59134787 0.33366718
0.93534323 0.56298632 0.51584090
0.73363800 0.43057339 0.51481252
0.90648022 0.40328120 0.33366718
0.76121355 0.59134787 0.21488509
0.93173625 0.56696841 0.63852823
0.74120248 0.42247768 0.64105219
0.90648022 0.40328120 0.21488509
0.76621517 0.93108100 0.57539806
0.92788022 0.90328120 0.27427613
0.73981355 0.75801454 0.27427613
0.90119935 0.73085013 0.57750090
0.76752432 0.93094515 0.45545143
0.92788022 0.90328120 0.39305822
0.73981355 0.75801454 0.39305822
0.89966051 0.73004537 0.45567275
0.76121355 0.92468120 0.33366718
0.93418355 0.89590661 0.51650695
0.73279276 0.76433889 0.51643460
0.90648022 0.73661454 0.33366718
0.76121355 0.92468120 0.21488509
0.92869309 0.90221091 0.64073499
0.73863040 0.76110592 0.63848067
0.90648022 0.73661454 0.21488509
0.50595684 0.66850586 0.70834210
0.46676100 0.68494945 0.80098867
0.72049129 0.65013150 0.76112911
0.37247247 0.59448072 0.79856459
0.52430613 0.67010373 0.86431483
0.42339128 0.80942771 0.79146352
0.78048178 0.72647788 0.76912374
0.74464625 0.55690562 0.77599874
0.34004868 0.59670418 0.76018904
0.39692285 0.52096163 0.80653319
0.31944379 0.60920656 0.82740716
0.55226765 0.59813468 0.86966114
0.57973874 0.72297011 0.86779395
0.47630434 0.67978237 0.89555479
0.37358891 0.82233139 0.81985714
0.47558905 0.86298204 0.79398702
0.39281818 0.81990450 0.75448729
0.79778306 0.73404492 0.80415131
0.83319662 0.70969639 0.74929942
0.75890462 0.79548341 0.75885822
0.69671110 0.50253264 0.76993061
0.79784712 0.53357942 0.75667656
0.76060832 0.56151893 0.81170018
0.65711444 0.64808600 0.72027735
position of ions in cartesian coordinates (Angst):
0.00991205 2.26613184 14.66124408
2.31299518 4.57462570 6.79326022
0.00723823 2.26773079 11.42942852
2.31299518 4.57462570 9.73525027
0.00710514 2.26873566 8.26425537
2.33112695 4.57845906 12.60186795
0.00710514 2.26873566 5.32226531
2.32569520 4.58017893 15.46969555
0.02494401 6.85594972 14.62200890
2.31299518 9.18640566 6.79326022
0.01169958 6.87911838 11.42676522
2.31299518 9.18640566 9.73525027
0.00710514 6.88051575 8.26425537
2.31154026 9.18288096 12.60240245
0.00710514 6.88051575 5.32226531
2.30871702 9.18643983 15.46967301
13.82453847 11.48032606 14.65950834
2.31299518 13.79818575 6.79326022
0.00064971 11.48832883 11.43745928
2.31299518 13.79818575 9.73525027
0.00710514 11.49229570 8.26425537
2.29743568 13.80536892 12.59829097
0.00710514 11.49229570 5.32226531
2.30186272 13.79520783 15.47396382
4.61020425 2.26433021 14.64871273
6.92477514 4.57462570 6.79326022
4.62169713 2.26781381 11.42948474
6.92477514 4.57462570 9.73525027
4.61888509 2.26873566 8.26425537
6.92575454 4.57457548 12.60127897
4.61888509 2.26873566 5.32226531
6.92388110 4.56520619 15.47110683
4.66125748 6.91958979 14.67405283
6.92477514 9.18640566 6.79326022
4.63735610 6.89617804 11.44572361
6.92477514 9.18640566 9.73525027
4.61888509 6.88051575 8.26425537
6.92162068 9.18039392 12.69648528
4.61888509 6.88051575 5.32226531
6.92041313 9.20876412 15.70575229
4.56328750 11.53954366 14.57377652
6.92477514 13.79818575 6.79326022
4.62432695 11.48381575 11.41416427
6.92477514 13.79818575 9.73525027
4.61888509 11.49229570 8.26425537
6.92535415 13.79527853 12.60189669
4.61888509 11.49229570 5.32226531
6.91362496 13.79869600 15.47430190
9.22748375 2.26229517 14.64287715
11.53655509 4.57462570 6.79326022
9.23076411 2.26269819 11.43015992
11.53655509 4.57462570 9.73525027
9.23066518 2.26873566 8.26425537
11.54581937 4.56188128 12.59473082
9.23066518 2.26873566 5.32226531
11.53840349 4.56108478 15.46723857
9.27261338 6.83570405 14.58161707
11.53655509 9.18640566 6.79326022
9.23216978 6.89033815 11.41713147
11.53655509 9.18640566 9.73525027
9.23066518 6.88051575 8.26425537
11.54399352 9.19090823 12.62650390
9.23066518 6.88051575 5.32226531
11.52442690 9.15475898 15.53003501
9.17548819 11.47448934 14.64745773
11.53655509 13.79818575 6.79326022
9.21662743 11.46685805 11.43842152
11.53655509 13.79818575 9.73525027
9.23066518 11.49229570 8.26425537
11.52567941 13.78521885 12.60142535
9.23066518 11.49229570 5.32226531
11.52416748 13.79321526 15.46727548
1.38869970 3.64110800 14.26529356
3.61397828 3.27364261 6.79326022
1.01201195 1.26382884 6.79326022
3.23365405 0.89073344 14.25410984
1.40363232 3.66022387 11.28512964
3.61397828 3.27364261 9.73525027
1.01201195 1.26382884 9.73525027
3.21913013 0.87889482 11.27984862
1.30808823 3.56971889 8.26425537
3.71066517 3.17809409 12.78602665
0.91490821 1.35774078 12.78560461
3.31790200 0.96775256 8.26425537
1.30808823 3.56971889 5.32226531
3.62868289 3.24504358 15.85953829
0.98633702 1.28465532 15.87217292
3.31790200 0.96775256 5.32226531
1.39176990 8.24924040 14.25269484
3.61397828 7.88542256 6.79326022
1.01201195 5.87560879 6.79326022
3.24653918 5.50356848 14.25884918
1.40057291 8.26825126 11.27521874
3.61397828 7.88542256 9.73525027
1.01201195 5.87560879 9.73525027
3.23107722 5.49076927 11.28114695
1.30808823 8.18149884 8.26425537
3.71287965 7.79646119 12.79137579
0.92123054 5.96847229 12.78111343
3.31790200 5.57953252 8.26425537
1.30808823 8.18149884 5.32226531
3.60881922 7.87417402 15.87343807
1.00034406 5.87740960 15.85774484
3.31790200 5.57953252 5.32226531
1.37306300 12.86636868 14.25633004
3.61397828 12.49720252 6.79326022
1.01201195 10.48738889 6.79326022
3.19370409 10.12603319 14.23491269
1.39119186 12.88746495 11.27832365
3.61397828 12.49720252 9.73525027
1.01201195 10.48738889 9.73525027
3.22311996 10.09958887 11.27918508
1.30808823 12.79327879 8.26425537
3.69819371 12.40762243 12.75606312
0.90448383 10.57310864 12.78069337
3.31790200 10.19131261 8.26425537
1.30808823 12.79327879 5.32226531
3.59480291 12.50986794 15.87065613
0.98810698 10.49954697 15.87101849
3.31790200 10.19131261 5.32226531
5.98817810 3.63592209 14.26095619
8.22575823 3.27364261 6.79326022
5.62379205 1.26382884 6.79326022
7.85044890 0.89240004 14.25892151
6.00737007 3.66023480 11.27713900
8.22575823 3.27364261 9.73525027
5.62379205 1.26382884 9.73525027
7.83961195 0.87257262 11.27670853
5.91986832 3.56971889 8.26425537
8.31669128 3.16954233 12.77650882
5.52996119 1.36134530 12.77538485
7.92968195 0.96775256 8.26425537
5.91986832 3.56971889 5.32226531
8.23794011 3.23955551 15.85739685
5.59672583 1.28577086 15.86115886
7.92968195 0.96775256 5.32226531
5.98925214 8.24850062 14.35893280
8.22575823 7.88542256 6.79326022
5.62379205 5.87560879 6.79326022
7.86133925 5.45263616 14.23859741
6.02094434 8.28041336 11.31853146
8.22575823 7.88542256 9.73525027
5.62379205 5.87560879 9.73525027
7.83644546 5.48784600 11.28019116
5.91986832 8.18149884 8.26425537
8.32769785 7.78078257 12.78888785
5.53673981 5.97274741 12.79457110
7.92968195 5.57953252 8.26425537
5.91986832 8.18149884 5.32226531
8.30244973 7.79216532 15.69774977
5.61060794 5.86720410 15.87462569
7.92968195 5.57953252 5.32226531
5.98262971 12.90456183 14.23754007
8.22575823 12.49720252 6.79326022
5.62379205 10.48738889 6.79326022
7.84684535 10.12299384 14.35166612
6.01021116 12.88455510 11.27854607
8.22575823 12.49720252 9.73525027
5.62379205 10.48738889 9.73525027
7.82837600 10.08718770 11.32198932
5.91986832 12.79327879 8.26425537
8.31360046 12.39891446 12.78557563
5.52055772 10.58372616 12.77939305
7.92968195 10.19131261 8.26425537
5.91986832 12.79327879 5.32226531
8.22549190 12.51300649 15.87719364
5.52036071 10.55422935 15.69388101
7.92968195 10.19131261 5.32226531
10.60617593 3.63310937 14.24848850
12.83753832 3.27364261 6.79326022
10.23557200 1.26382884 6.79326022
12.46720349 0.88880604 14.26622013
10.62846093 3.65187064 11.27458419
12.83753832 3.27364261 9.73525027
10.23557200 1.26382884 9.73525027
12.45053592 0.87201893 11.28458227
10.53164828 3.56971889 8.26425537
12.93337337 3.17430930 12.78282094
10.13711529 1.35542087 12.78423444
12.54146205 0.96775256 8.26425537
10.53164828 3.56971889 5.32226531
12.86031378 3.24237170 15.87055384
10.21630048 1.28334981 15.85663276
12.54146205 0.96775256 5.32226531
10.64768832 8.23663170 14.26310630
12.83753832 7.88542256 6.79326022
10.23557200 5.87560879 6.79326022
12.47029292 5.48606912 14.24526891
10.62746492 8.27850090 11.29363694
12.83753832 7.88542256 9.73525027
10.23557200 5.87560879 9.73525027
12.45638024 5.48079163 11.27655819
10.53164828 8.18149884 8.26425537
12.94079160 7.78910715 12.77632678
10.15013117 5.95712925 12.75085590
12.54146205 5.57953252 8.26425537
10.53164828 8.18149884 5.32226531
12.89088781 7.84420072 15.81504166
10.25478832 5.84512235 15.87755500
12.54146205 5.57953252 5.32226531
10.60084739 12.88182220 14.25143613
12.83753832 12.49720252 6.79326022
10.23557200 10.48738889 6.79326022
12.46839942 10.11156004 14.30351919
10.61895993 12.87994267 11.28060280
12.83753832 12.49720252 9.73525027
10.23557200 10.48738889 9.73525027
12.44710904 10.10042591 11.28608445
10.53164828 12.79327879 8.26425537
12.92474704 12.39517256 12.79282348
10.13843698 10.57488842 12.79103152
12.54146205 10.19131261 8.26425537
10.53164828 12.79327879 5.32226531
12.84878466 12.48239469 15.86969860
10.21920272 10.53015918 15.81386370
12.54146205 10.19131261 5.32226531
7.00008491 9.24900587 17.54418880
6.45779713 9.47650852 19.83885534
9.96824196 8.99479035 18.85161535
5.15328326 8.22484288 19.77881582
7.25395357 9.27111294 21.40731514
5.85776231 11.19870757 19.60293680
10.79823079 10.05106847 19.04962603
10.30243405 7.70497860 19.21990575
4.70468910 8.25560521 18.82833174
5.49156258 7.20768128 19.97618179
4.41961345 8.42857989 20.49318744
7.64081071 8.27539666 21.53973233
8.02088258 10.00253728 21.49348584
6.58983249 9.40502021 22.18106522
5.16872959 11.37723437 20.30618885
6.57993621 11.93964994 19.66543875
5.43477308 11.34365753 18.68711102
11.03759988 10.15576104 19.91718748
11.52755852 9.81889085 18.55861806
10.49970345 11.00578344 18.79537004
9.63923495 6.95270994 19.06961055
11.03848617 7.38225269 18.74133477
10.52327471 7.76880531 20.10415759
9.09140170 8.96649016 17.83980059
--------------------------------------------------------------------------------------------------------
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 809809. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 40200. 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 2381
Maximum index for augmentation-charges 1769 (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) : 0.2465416E+05 (-0.7829547E+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 = 620084.80978493
-Hartree energ DENC = -780990.64773375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8570.25267441
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = 0.00017090
eigenvalues EBANDS = -6058.25537830
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24654.15950906 eV
energy without entropy = 24654.15933816 energy(sigma->0) = 24654.15945210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.2234975E+05 (-0.2129940E+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 = 620084.80978493
-Hartree energ DENC = -780990.64773375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8570.25267441
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.01757489
eigenvalues EBANDS = -28407.98584088
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2304.41130068 eV
energy without entropy = 2304.42887558 energy(sigma->0) = 2304.41715898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2565
total energy-change (2. order) :-0.4464707E+04 (-0.4416895E+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 = 620084.80978493
-Hartree energ DENC = -780990.64773375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8570.25267441
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -32872.65371732
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2160.29541982 eV
energy without entropy = -2160.23900087 energy(sigma->0) = -2160.27661350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4450707E+03 (-0.4443013E+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 = 620084.80978493
-Hartree energ DENC = -780990.64773375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8570.25267441
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -33317.72439421
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2605.36609671 eV
energy without entropy = -2605.30967775 energy(sigma->0) = -2605.34729039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) :-0.5950417E+02 (-0.5948906E+02)
number of electron 1779.0001603 magnetization
augmentation part 361.9593420 magnetization
Broyden mixing:
rms(total) = 0.19116E+02 rms(broyden)= 0.19112E+02
rms(prec ) = 0.19933E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -780990.64773375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8570.25267441
PAW double counting = 142168.17908458 -141005.46113447
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -33377.22856508
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2664.87026759 eV
energy without entropy = -2664.81384863 energy(sigma->0) = -2664.85146127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3033
total energy-change (2. order) : 0.6193702E+03 (-0.4407369E+03)
number of electron 1779.0000830 magnetization
augmentation part 377.9112076 magnetization
Broyden mixing:
rms(total) = 0.87919E+01 rms(broyden)= 0.87820E+01
rms(prec ) = 0.91768E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7658
0.7658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -781247.33178943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8649.09720325
PAW double counting = 164451.20911677 -163556.20814654
entropy T*S EENTRO = 0.06316068
eigenvalues EBANDS = -32312.42147529
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2045.50010487 eV
energy without entropy = -2045.56326554 energy(sigma->0) = -2045.52115843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) : 0.1300560E+02 (-0.1190515E+03)
number of electron 1779.0001145 magnetization
augmentation part 345.3505574 magnetization
Broyden mixing:
rms(total) = 0.52714E+01 rms(broyden)= 0.52697E+01
rms(prec ) = 0.54490E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1119
1.6171 0.6066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -781965.75808346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8626.51357402
PAW double counting = 175165.39575666 -174233.04789640
entropy T*S EENTRO = -0.03886546
eigenvalues EBANDS = -31595.65081719
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2032.49450615 eV
energy without entropy = -2032.45564068 energy(sigma->0) = -2032.48155099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.2879848E+02 (-0.2155265E+02)
number of electron 1779.0001015 magnetization
augmentation part 353.1556166 magnetization
Broyden mixing:
rms(total) = 0.23258E+01 rms(broyden)= 0.23247E+01
rms(prec ) = 0.24284E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2207
2.1345 0.9958 0.5316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -782164.01262256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8622.29681610
PAW double counting = 191213.68536605 -190157.92256823
entropy T*S EENTRO = 0.03900300
eigenvalues EBANDS = -31487.87384931
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2003.69602926 eV
energy without entropy = -2003.73503226 energy(sigma->0) = -2003.70903026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2240215E+00 (-0.5732978E+01)
number of electron 1779.0001044 magnetization
augmentation part 349.2255716 magnetization
Broyden mixing:
rms(total) = 0.13815E+01 rms(broyden)= 0.13803E+01
rms(prec ) = 0.14956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0732
2.0726 1.1681 0.5261 0.5261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -782436.33925127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8625.46503154
PAW double counting = 200109.69999148 -198918.27250946
entropy T*S EENTRO = 0.10624102
eigenvalues EBANDS = -31354.67137972
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2003.92005072 eV
energy without entropy = -2004.02629174 energy(sigma->0) = -2003.95546440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1428484E+01 (-0.2588272E+01)
number of electron 1779.0001077 magnetization
augmentation part 347.0544248 magnetization
Broyden mixing:
rms(total) = 0.70196E+00 rms(broyden)= 0.70042E+00
rms(prec ) = 0.74486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0483
2.1613 1.2574 0.7651 0.5678 0.4898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -782758.89607247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8628.92769344
PAW double counting = 200685.07369808 -199448.89765337
entropy T*S EENTRO = 0.03731695
eigenvalues EBANDS = -31078.82837484
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.49156652 eV
energy without entropy = -2002.52888347 energy(sigma->0) = -2002.50400551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.4843065E+00 (-0.3218402E+00)
number of electron 1779.0001066 magnetization
augmentation part 346.9430167 magnetization
Broyden mixing:
rms(total) = 0.36426E+00 rms(broyden)= 0.36404E+00
rms(prec ) = 0.38546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1594
2.5312 1.8535 0.9952 0.5230 0.5267 0.5267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -782919.20838855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8632.75984794
PAW double counting = 201701.65880732 -200418.35476583
entropy T*S EENTRO = 0.03100973
eigenvalues EBANDS = -30968.98559635
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.00726006 eV
energy without entropy = -2002.03826979 energy(sigma->0) = -2002.01759663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2940
total energy-change (2. order) :-0.2241082E+00 (-0.2515643E+00)
number of electron 1779.0001067 magnetization
augmentation part 346.4018204 magnetization
Broyden mixing:
rms(total) = 0.57156E+00 rms(broyden)= 0.57019E+00
rms(prec ) = 0.65379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0592
2.6324 1.7854 1.0341 0.5480 0.5480 0.4334 0.4334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -783193.53190716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.02392381
PAW double counting = 202997.07550315 -201643.11888959
entropy T*S EENTRO = 0.05103243
eigenvalues EBANDS = -30771.82285657
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.23136825 eV
energy without entropy = -2002.28240067 energy(sigma->0) = -2002.24837905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) : 0.1826599E+00 (-0.4713065E+00)
number of electron 1779.0001072 magnetization
augmentation part 346.3220057 magnetization
Broyden mixing:
rms(total) = 0.23986E+00 rms(broyden)= 0.23611E+00
rms(prec ) = 0.27665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9971
2.6101 1.7297 0.8545 0.8545 0.6322 0.5420 0.3768 0.3768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -783258.52612831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.31266169
PAW double counting = 203174.28237335 -201815.49937940
entropy T*S EENTRO = 0.04372037
eigenvalues EBANDS = -30711.75378170
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2002.04870831 eV
energy without entropy = -2002.09242868 energy(sigma->0) = -2002.06328176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.5785366E-01 (-0.1743237E-01)
number of electron 1779.0001071 magnetization
augmentation part 346.2931858 magnetization
Broyden mixing:
rms(total) = 0.22014E+00 rms(broyden)= 0.21989E+00
rms(prec ) = 0.26038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0172
2.7190 1.4988 1.4988 0.7668 0.7668 0.6203 0.5371 0.3737 0.3737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -783272.91328629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.13271911
PAW double counting = 203190.72972960 -201830.34245899
entropy T*S EENTRO = 0.05619717
eigenvalues EBANDS = -30698.74558093
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001.99085465 eV
energy without entropy = -2002.04705181 energy(sigma->0) = -2002.00958704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.6008054E-01 (-0.1198911E-01)
number of electron 1779.0001069 magnetization
augmentation part 346.4374972 magnetization
Broyden mixing:
rms(total) = 0.62446E-01 rms(broyden)= 0.60768E-01
rms(prec ) = 0.77557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0492
2.7548 1.7327 1.7327 0.8367 0.8367 0.7597 0.5476 0.5476 0.3715 0.3715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -783324.98433134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.28553691
PAW double counting = 203302.68277536 -201937.59693648
entropy T*S EENTRO = 0.04058061
eigenvalues EBANDS = -30651.45022486
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001.93077411 eV
energy without entropy = -2001.97135471 energy(sigma->0) = -2001.94430097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2949
total energy-change (2. order) :-0.6384237E-03 (-0.4098848E-02)
number of electron 1779.0001068 magnetization
augmentation part 346.3714305 magnetization
Broyden mixing:
rms(total) = 0.10927E+00 rms(broyden)= 0.10888E+00
rms(prec ) = 0.13061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0592
2.5263 2.5263 1.2888 1.2888 0.7871 0.7871 0.6107 0.5391 0.5391 0.3791
0.3791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -783396.94152600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.68279878
PAW double counting = 203252.66043058 -201882.64077157
entropy T*S EENTRO = 0.04203283
eigenvalues EBANDS = -30584.82620283
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001.93141253 eV
energy without entropy = -2001.97344536 energy(sigma->0) = -2001.94542347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.6427758E-02 (-0.1266467E-01)
number of electron 1779.0001071 magnetization
augmentation part 346.2557559 magnetization
Broyden mixing:
rms(total) = 0.87234E-01 rms(broyden)= 0.86419E-01
rms(prec ) = 0.10420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0436
2.6321 2.6321 1.3584 1.2590 0.8460 0.8460 0.3817 0.3817 0.5938 0.5371
0.5371 0.5180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -783458.75959663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8639.89442934
PAW double counting = 203174.07775274 -201801.98355410
entropy T*S EENTRO = 0.04034816
eigenvalues EBANDS = -30525.28618998
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001.92498477 eV
energy without entropy = -2001.96533293 energy(sigma->0) = -2001.93843416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) : 0.2487654E-03 (-0.9280918E-02)
number of electron 1779.0001068 magnetization
augmentation part 346.3191026 magnetization
Broyden mixing:
rms(total) = 0.98922E-01 rms(broyden)= 0.98308E-01
rms(prec ) = 0.11711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0395
2.7968 2.4009 1.4169 1.4169 0.8906 0.8511 0.8511 0.3818 0.3818 0.5387
0.5387 0.5616 0.4871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -783497.41932014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.00427795
PAW double counting = 203168.27968612 -201795.29742999
entropy T*S EENTRO = 0.04134170
eigenvalues EBANDS = -30487.62511734
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001.92473601 eV
energy without entropy = -2001.96607771 energy(sigma->0) = -2001.93851657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) :-0.1922670E-01 (-0.2977387E-01)
number of electron 1779.0001072 magnetization
augmentation part 346.2584204 magnetization
Broyden mixing:
rms(total) = 0.17999E+00 rms(broyden)= 0.17909E+00
rms(prec ) = 0.20997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0883
2.8219 2.8219 1.7829 1.6598 0.9754 0.9754 0.7030 0.7030 0.5772 0.5590
0.5590 0.3782 0.3782 0.3413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -783548.02199240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.07775504
PAW double counting = 203177.05369170 -201804.39610278
entropy T*S EENTRO = 0.05036050
eigenvalues EBANDS = -30436.79950045
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001.94396270 eV
energy without entropy = -2001.99432320 energy(sigma->0) = -2001.96074954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2850
total energy-change (2. order) : 0.1593617E-01 (-0.2319000E-02)
number of electron 1779.0001071 magnetization
augmentation part 346.2729996 magnetization
Broyden mixing:
rms(total) = 0.10694E+00 rms(broyden)= 0.10693E+00
rms(prec ) = 0.12523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1437
3.6271 2.8307 1.8697 1.7276 0.8855 0.8855 0.8750 0.8750 0.7770 0.5619
0.5531 0.5531 0.3784 0.3784 0.3773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -783592.56076762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.11077522
PAW double counting = 203150.73001935 -201778.62616834
entropy T*S EENTRO = 0.04218548
eigenvalues EBANDS = -30391.71589630
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001.92802653 eV
energy without entropy = -2001.97021200 energy(sigma->0) = -2001.94208835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2886
total energy-change (2. order) : 0.1022457E-02 (-0.6935722E-03)
number of electron 1779.0001069 magnetization
augmentation part 346.2982745 magnetization
Broyden mixing:
rms(total) = 0.17271E-01 rms(broyden)= 0.14757E-01
rms(prec ) = 0.18091E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
4.6163 2.7189 2.0504 1.5829 1.0521 1.0521 0.9819 0.7645 0.7645 0.3785
0.3785 0.5850 0.5850 0.5528 0.5528 0.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -783624.05779034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.13538845
PAW double counting = 203141.41658662 -201769.54886372
entropy T*S EENTRO = 0.03828985
eigenvalues EBANDS = -30360.00244061
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001.92700407 eV
energy without entropy = -2001.96529392 energy(sigma->0) = -2001.93976735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2805
total energy-change (2. order) :-0.4905220E-02 (-0.1632494E-03)
number of electron 1779.0001070 magnetization
augmentation part 346.2992867 magnetization
Broyden mixing:
rms(total) = 0.69495E-02 rms(broyden)= 0.69154E-02
rms(prec ) = 0.87517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
5.0365 2.7579 2.0243 1.4985 1.1367 1.1367 0.9390 0.8001 0.8001 0.3784
0.3784 0.6474 0.6474 0.5442 0.5442 0.5298 0.3789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -783640.06665255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.13829619
PAW double counting = 203145.90898685 -201774.13719021
entropy T*S EENTRO = 0.03797625
eigenvalues EBANDS = -30343.90515151
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001.93190929 eV
energy without entropy = -2001.96988554 energy(sigma->0) = -2001.94456804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.1809098E-02 (-0.2776748E-04)
number of electron 1779.0001069 magnetization
augmentation part 346.3010551 magnetization
Broyden mixing:
rms(total) = 0.67861E-02 rms(broyden)= 0.67523E-02
rms(prec ) = 0.84808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2306
5.4778 2.8148 1.8089 1.8089 1.3228 1.3228 0.9888 0.9888 0.7832 0.7832
0.3784 0.3784 0.7212 0.5759 0.5613 0.5613 0.4957 0.3780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -783645.66139184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.11532475
PAW double counting = 203143.73199322 -201772.26478780
entropy T*S EENTRO = 0.03806504
eigenvalues EBANDS = -30337.98474744
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001.93371839 eV
energy without entropy = -2001.97178343 energy(sigma->0) = -2001.94640674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.3449974E-02 (-0.3223435E-04)
number of electron 1779.0001069 magnetization
augmentation part 346.3035669 magnetization
Broyden mixing:
rms(total) = 0.17167E-01 rms(broyden)= 0.17138E-01
rms(prec ) = 0.20204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2836
6.2294 2.7780 2.5068 1.9389 1.3428 1.0565 1.0565 0.9595 0.9595 0.7873
0.7873 0.3784 0.3784 0.6689 0.5762 0.5438 0.5438 0.5202 0.3769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -783652.19220379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.09182156
PAW double counting = 203144.79483676 -201773.64926014
entropy T*S EENTRO = 0.03834772
eigenvalues EBANDS = -30331.11253618
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001.93716836 eV
energy without entropy = -2001.97551609 energy(sigma->0) = -2001.94995094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2607
total energy-change (2. order) :-0.2356305E-02 (-0.2124581E-04)
number of electron 1779.0001069 magnetization
augmentation part 346.3034564 magnetization
Broyden mixing:
rms(total) = 0.11390E-01 rms(broyden)= 0.11388E-01
rms(prec ) = 0.13397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3231
6.8066 2.9704 2.7554 1.9633 1.4049 1.4049 1.1124 0.9499 0.9499 0.7690
0.7690 0.3784 0.3784 0.6340 0.6340 0.6163 0.5536 0.5536 0.3776 0.4803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -783656.67360846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.09015393
PAW double counting = 203149.75278608 -201778.65830226
entropy T*S EENTRO = 0.03821200
eigenvalues EBANDS = -30326.58059164
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001.93952467 eV
energy without entropy = -2001.97773666 energy(sigma->0) = -2001.95226200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.1387253E-02 (-0.1057246E-04)
number of electron 1779.0001069 magnetization
augmentation part 346.3001465 magnetization
Broyden mixing:
rms(total) = 0.28521E-02 rms(broyden)= 0.27613E-02
rms(prec ) = 0.33059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3192
7.0297 3.0136 2.7362 1.9824 1.5429 1.5429 0.9876 0.9876 1.0382 0.7943
0.7943 0.3784 0.3784 0.6409 0.6409 0.6812 0.5681 0.5531 0.5531 0.3775
0.4817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -783658.30861797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.09222996
PAW double counting = 203150.04635264 -201778.91142989
entropy T*S EENTRO = 0.03808696
eigenvalues EBANDS = -30324.98935930
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001.94091192 eV
energy without entropy = -2001.97899888 energy(sigma->0) = -2001.95360757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2247
total energy-change (2. order) :-0.7900359E-03 (-0.5712744E-05)
number of electron 1779.0001069 magnetization
augmentation part 346.2976582 magnetization
Broyden mixing:
rms(total) = 0.52555E-02 rms(broyden)= 0.52137E-02
rms(prec ) = 0.61444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3111
7.1509 3.0905 2.6485 1.9066 1.4657 1.4023 1.4023 1.1262 0.9400 0.9400
0.8049 0.8049 0.3784 0.3784 0.6578 0.6578 0.3774 0.6008 0.5542 0.5542
0.5240 0.4779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -783658.80374925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.09168724
PAW double counting = 203149.49358231 -201778.29138380
entropy T*S EENTRO = 0.03808476
eigenvalues EBANDS = -30324.56174890
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001.94170196 eV
energy without entropy = -2001.97978671 energy(sigma->0) = -2001.95439688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.5811226E-03 (-0.2483425E-05)
number of electron 1779.0001069 magnetization
augmentation part 346.2983563 magnetization
Broyden mixing:
rms(total) = 0.36719E-02 rms(broyden)= 0.36718E-02
rms(prec ) = 0.43303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3800
7.5237 3.8833 2.5302 2.1873 1.9308 1.5666 1.5666 0.9599 0.9599 1.0096
0.8509 0.8509 0.7300 0.7300 0.3784 0.3784 0.3775 0.6090 0.6090 0.5505
0.5505 0.5362 0.4717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -783659.00397509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.08786784
PAW double counting = 203149.17965119 -201777.95282239
entropy T*S EENTRO = 0.03813340
eigenvalues EBANDS = -30324.38296373
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001.94228308 eV
energy without entropy = -2001.98041648 energy(sigma->0) = -2001.95499421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.7092768E-03 (-0.4879920E-05)
number of electron 1779.0001069 magnetization
augmentation part 346.2987120 magnetization
Broyden mixing:
rms(total) = 0.25486E-02 rms(broyden)= 0.25474E-02
rms(prec ) = 0.29955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4131
7.8222 4.6930 2.5630 2.5630 1.8173 1.5671 1.5671 1.0297 0.9241 0.9241
0.9179 0.9179 0.7484 0.7484 0.3784 0.3784 0.6298 0.6298 0.3775 0.6101
0.5480 0.5480 0.5382 0.4732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -783659.34578147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.08649246
PAW double counting = 203148.79638647 -201777.53975111
entropy T*S EENTRO = 0.03815294
eigenvalues EBANDS = -30324.07031733
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001.94299236 eV
energy without entropy = -2001.98114530 energy(sigma->0) = -2001.95571000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) :-0.1980038E-03 (-0.1080716E-05)
number of electron 1779.0001069 magnetization
augmentation part 346.2993695 magnetization
Broyden mixing:
rms(total) = 0.87431E-03 rms(broyden)= 0.83646E-03
rms(prec ) = 0.98820E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4311
8.1583 5.2907 2.7768 2.4328 1.9118 1.4401 1.4401 1.1227 1.1125 0.9387
0.9387 0.8663 0.8663 0.7346 0.7346 0.3784 0.3784 0.3774 0.6022 0.6022
0.5852 0.5515 0.5515 0.5128 0.4732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -783659.31379807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.08787207
PAW double counting = 203148.78878761 -201777.50354139
entropy T*S EENTRO = 0.03813457
eigenvalues EBANDS = -30324.13247083
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001.94319036 eV
energy without entropy = -2001.98132493 energy(sigma->0) = -2001.95590188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) :-0.9630134E-04 (-0.5313545E-06)
number of electron 1779.0001069 magnetization
augmentation part 346.2991180 magnetization
Broyden mixing:
rms(total) = 0.27405E-03 rms(broyden)= 0.27395E-03
rms(prec ) = 0.33725E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4204
8.2968 5.3879 2.8080 2.3560 1.9722 1.4418 1.4418 1.4998 0.9418 0.9418
1.0057 0.8330 0.8330 0.7706 0.7706 0.3784 0.3784 0.6349 0.6349 0.3774
0.5609 0.5609 0.5754 0.5754 0.4840 0.4679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -783659.39785618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.08948103
PAW double counting = 203149.06569334 -201777.75898718
entropy T*S EENTRO = 0.03812055
eigenvalues EBANDS = -30324.07156391
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001.94328666 eV
energy without entropy = -2001.98140721 energy(sigma->0) = -2001.95599351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1545
total energy-change (2. order) :-0.3908551E-04 (-0.2631963E-06)
number of electron 1779.0001069 magnetization
augmentation part 346.2988953 magnetization
Broyden mixing:
rms(total) = 0.47100E-03 rms(broyden)= 0.46937E-03
rms(prec ) = 0.56124E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4391
8.4270 5.5716 2.8137 2.4525 1.7456 1.7456 1.6012 1.6012 1.1096 1.1096
0.9114 0.9114 0.8895 0.8895 0.7212 0.7212 0.3784 0.3784 0.6651 0.6245
0.6245 0.3774 0.5521 0.5521 0.5448 0.4753 0.4614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -783659.47888325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.08978521
PAW double counting = 203149.03009122 -201777.72363017
entropy T*S EENTRO = 0.03811754
eigenvalues EBANDS = -30323.99063199
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001.94332575 eV
energy without entropy = -2001.98144329 energy(sigma->0) = -2001.95603159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1635
total energy-change (2. order) :-0.5494140E-04 (-0.4835660E-06)
number of electron 1779.0001069 magnetization
augmentation part 346.2989735 magnetization
Broyden mixing:
rms(total) = 0.14533E-03 rms(broyden)= 0.14301E-03
rms(prec ) = 0.17982E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4582
8.5847 5.7800 2.9822 2.6702 2.0224 2.0224 1.4296 1.4296 1.2013 1.2013
0.9247 0.9247 0.8808 0.8808 0.3784 0.3784 0.7827 0.7139 0.7139 0.6922
0.6379 0.6379 0.3774 0.5499 0.5499 0.5497 0.4737 0.4586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -783659.53929213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.08955760
PAW double counting = 203148.85990706 -201777.55919397
entropy T*S EENTRO = 0.03812013
eigenvalues EBANDS = -30323.92430508
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001.94338069 eV
energy without entropy = -2001.98150082 energy(sigma->0) = -2001.95608740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1599
total energy-change (2. order) :-0.2789029E-04 (-0.2103543E-06)
number of electron 1779.0001069 magnetization
augmentation part 346.2989844 magnetization
Broyden mixing:
rms(total) = 0.18871E-03 rms(broyden)= 0.18855E-03
rms(prec ) = 0.22298E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4492
8.6444 5.8828 3.1060 2.7852 2.0025 2.0025 1.4807 1.4807 1.1890 1.1890
0.9323 0.9323 0.9006 0.9006 0.8855 0.3784 0.3784 0.7208 0.7208 0.6383
0.6383 0.6472 0.6472 0.3774 0.5508 0.5508 0.5353 0.4740 0.4550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -783659.57569393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.08951203
PAW double counting = 203148.78062565 -201777.48406917
entropy T*S EENTRO = 0.03812298
eigenvalues EBANDS = -30323.88373183
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001.94340858 eV
energy without entropy = -2001.98153156 energy(sigma->0) = -2001.95611624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1410
total energy-change (2. order) :-0.7524155E-05 (-0.1088095E-06)
number of electron 1779.0001069 magnetization
augmentation part 346.2989844 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3562.86108064
Ewald energy TEWEN = 620084.80978493
-Hartree energ DENC = -783659.58183682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8640.08947803
PAW double counting = 203148.71983422 -201777.42556665
entropy T*S EENTRO = 0.03812500
eigenvalues EBANDS = -30323.87527557
atomic energy EATOM = 178322.42096012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001.94341610 eV
energy without entropy = -2001.98154110 energy(sigma->0) = -2001.95612444
--------------------------------------------------------------------------------------------------------
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 -81.3701 47 -81.2485 48 -81.2346 49 -81.4867 50 -80.9159
51 -81.3189 52 -80.9618 53 -80.9849 54 -81.3686 55 -81.2452
56 -81.1895 57 -81.1291 58 -80.9188 59 -81.3570 60 -80.9811
61 -81.0026 62 -81.4579 63 -81.2485 64 -81.6084 65 -81.3861
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91 -74.4260 92 -75.0852 93 -74.7903 94 -73.8992 95 -73.9355
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101 -73.6096 102 -74.4265 103 -74.5127 104 -73.6106 105 -75.1378
106 -74.4280 107 -74.4237 108 -75.1444 109 -74.7901 110 -73.9371
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116 -74.1501 117 -73.6086 118 -74.3111 119 -74.5224 120 -73.6114
121 -75.1562 122 -74.4241 123 -74.4242 124 -75.1700 125 -74.7696
126 -73.9136 127 -73.9269 128 -74.7834 129 -74.1468 130 -74.3168
131 -74.3198 132 -74.1469 133 -73.6093 134 -74.4910 135 -74.4845
136 -73.6088 137 -74.6198 138 -74.4275 139 -74.4239 140 -75.1370
141 -74.6648 142 -73.9808 143 -73.9020 144 -74.7828 145 -74.1657
146 -74.3237 147 -74.3059 148 -74.1520 149 -73.6126 150 -74.1918
151 -74.4056 152 -73.6110 153 -75.1304 154 -74.4259 155 -74.4271
156 -74.6765 157 -74.7909 158 -73.9125 159 -73.9837 160 -74.6655
161 -74.1509 162 -74.3422 163 -74.3017 164 -74.1690 165 -73.6110
166 -74.4237 167 -74.1351 168 -73.6126 169 -75.1666 170 -74.4248
171 -74.4237 172 -75.1668 173 -74.7935 174 -73.9319 175 -73.9225
176 -74.7628 177 -74.1469 178 -74.3439 179 -74.3269 180 -74.1514
181 -73.6076 182 -74.4810 183 -74.5143 184 -73.6082 185 -75.2950
186 -74.4249 187 -74.4269 188 -75.1816 189 -74.7956 190 -73.9392
191 -73.9460 192 -74.8048 193 -74.1606 194 -74.3638 195 -74.3396
196 -74.1492 197 -73.6109 198 -74.6516 199 -74.3356 200 -73.6079
201 -75.1263 202 -74.4244 203 -74.4246 204 -75.2668 205 -74.7681
206 -73.9143 207 -73.9407 208 -74.8010 209 -74.1496 210 -74.3425
211 -74.3599 212 -74.1542 213 -73.6109 214 -74.5334 215 -74.5641
216 -73.6097 217 -73.6360 218 -89.3366 219 -69.0507 220 -53.1987
221 -53.8373 222 -53.1495 223 -54.2227 224 -54.0351 225 -37.2352
226 -37.2457 227 -37.8336 228 -37.9230 229 -37.9810 230 -38.6745
231 -38.2967 232 -37.7058 233 -37.5783 234 -40.0934 235 -40.0164
236 -37.9624 237 -38.0997 238 -39.1919 239 -39.7536 240 -36.7243
E-fermi : -0.0323 XC(G=0): -6.4931 alpha+bet : -6.8242
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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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 700669.66726699894.81521************ 143.83581 -29.41888 -39.33846
Hartree749239.39577748391.88946************ -6.58911 -19.26805 -66.87693
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -59.1719848 -71.6817258 -101.5994185 4.6764406 3.0715453 -2.2296149
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
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-----------------------------------------------------------------------------------------------
-.792E+01 0.421E+01 0.131E+03 -.991E-12 -.219E-11 0.568E-12 0.789E+01 -.416E+01 -.131E+03 0.152E-02 0.416E-04 0.205E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00991 2.26613 14.66124 0.023031 -0.003237 -0.086101
2.31300 4.57463 6.79326 0.001340 0.001865 -2.347414
0.00724 2.26773 11.42943 0.006170 -0.001010 -0.023952
2.31300 4.57463 9.73525 0.036959 -0.013091 -0.949333
0.00711 2.26874 8.26426 -0.000488 -0.001069 1.379803
2.33113 4.57846 12.60187 0.035112 -0.019416 -0.066787
0.00711 2.26874 5.32227 0.001733 0.002797 3.330578
2.32570 4.58018 15.46970 0.064349 -0.051229 -0.112181
0.02494 6.85595 14.62201 0.205152 -0.201124 -0.263766
2.31300 9.18641 6.79326 -0.015889 -0.003178 -2.342642
0.01170 6.87912 11.42677 0.020613 -0.022874 -0.083246
2.31300 9.18641 9.73525 0.005694 -0.028927 -1.024321
0.00711 6.88052 8.26426 0.010455 -0.001038 1.362692
2.31154 9.18288 12.60240 0.079856 -0.007912 -0.076087
0.00711 6.88052 5.32227 -0.000098 -0.011002 3.335702
2.30872 9.18644 15.46967 0.140899 0.016471 -0.078302
13.82454 11.48033 14.65951 0.183263 0.186585 -0.040122
2.31300 13.79819 6.79326 -0.015388 0.001457 -2.352303
0.00065 11.48833 11.43746 0.030851 0.035181 -0.055414
2.31300 13.79819 9.73525 -0.008999 -0.006074 -1.023139
0.00711 11.49230 8.26426 0.013604 0.008395 1.424908
2.29744 13.80537 12.59829 0.040014 -0.020513 -0.065533
0.00711 11.49230 5.32227 -0.000449 0.004981 3.336851
2.30186 13.79521 15.47396 0.064533 -0.043607 -0.066068
4.61020 2.26433 14.64871 0.012885 0.004968 -0.114378
6.92478 4.57463 6.79326 -0.007007 -0.004349 -2.341376
4.62170 2.26781 11.42948 0.005977 -0.002456 -0.008544
6.92478 4.57463 9.73525 -0.036189 0.008534 -0.992171
4.61889 2.26874 8.26426 0.005000 0.015210 1.394695
6.92575 4.57458 12.60128 -0.022329 0.018137 -0.050284
4.61889 2.26874 5.32227 0.001447 0.000064 3.337599
6.92388 4.56521 15.47111 -0.039883 0.067578 -0.065191
4.66126 6.91959 14.67405 0.183751 0.123553 -0.112900
6.92478 9.18641 6.79326 -0.004060 -0.000100 -2.376410
4.63736 6.89618 11.44572 0.027874 0.017391 0.009976
6.92478 9.18641 9.73525 -0.001648 -0.010719 -0.400665
4.61889 6.88052 8.26426 -0.027194 -0.036525 1.466973
6.92162 9.18039 12.69649 -0.047557 0.000513 0.059619
4.61889 6.88052 5.32227 0.002475 -0.009760 3.346321
6.92041 9.20876 15.70575 -0.104646 0.005761 1.991597
4.56329 11.53954 14.57378 0.199154 -0.191403 0.112178
6.92478 13.79819 6.79326 0.004300 0.009689 -2.343898
4.62433 11.48382 11.41416 0.022668 -0.011249 0.040760
6.92478 13.79819 9.73525 0.041583 -0.017485 -1.012997
4.61889 11.49230 8.26426 -0.030301 0.034839 1.298478
6.92535 13.79528 12.60190 -0.032841 -0.005047 -0.057705
4.61889 11.49230 5.32227 0.005117 0.004891 3.339073
6.91362 13.79870 15.47430 -0.061823 -0.018521 -0.158713
9.22748 2.26230 14.64288 -0.037549 0.030246 -0.100917
11.53656 4.57463 6.79326 0.006515 -0.001738 -2.350151
9.23076 2.26270 11.43016 -0.018822 0.013824 -0.024540
11.53656 4.57463 9.73525 0.009765 -0.022000 -1.071336
9.23067 2.26874 8.26426 -0.009127 0.006952 1.401039
11.54582 4.56188 12.59473 -0.012925 -0.018474 -0.093464
9.23067 2.26874 5.32227 -0.000174 0.001692 3.338148
11.53840 4.56108 15.46724 -0.034898 -0.024157 -0.042680
9.27261 6.83570 14.58162 -0.319269 -0.040843 0.066140
11.53656 9.18641 6.79326 0.015882 0.008784 -2.362349
9.23217 6.89034 11.41713 -0.066773 -0.022392 0.000733
11.53656 9.18641 9.73525 0.022960 0.006813 -0.899291
9.23067 6.88052 8.26426 -0.001029 -0.050761 1.301603
11.54399 9.19091 12.62650 -0.019180 0.009273 -0.299622
9.23067 6.88052 5.32227 -0.008204 -0.012152 3.337873
11.52443 9.15476 15.53004 0.041441 0.249659 -1.184983
9.17549 11.47449 14.64746 -0.372133 0.019028 -0.272539
11.53656 13.79819 6.79326 0.001306 -0.006821 -2.348109
9.21663 11.46686 11.43842 -0.057307 -0.003668 -0.056356
11.53656 13.79819 9.73525 0.010148 -0.027879 -0.957031
9.23067 11.49230 8.26426 0.007544 0.068392 1.408435
11.52568 13.78522 12.60143 -0.004812 0.016925 -0.097739
9.23067 11.49230 5.32227 -0.007195 0.012479 3.344880
11.52417 13.79322 15.46728 0.020580 0.038413 -0.083530
1.38870 3.64111 14.26529 -0.009771 0.024425 0.038710
3.61398 3.27364 6.79326 2.315643 -2.314277 -0.856112
1.01201 1.26383 6.79326 -2.309021 2.317476 -0.852536
3.23365 0.89073 14.25411 0.016237 0.013155 0.035836
1.40363 3.66022 11.28513 -0.002779 0.010066 0.031151
3.61398 3.27364 9.73525 1.739948 -1.743906 0.178332
1.01201 1.26383 9.73525 -1.769449 1.775365 0.198481
3.21913 0.87889 11.27985 0.007525 0.005918 0.027199
1.30809 3.56972 8.26426 1.799011 1.810889 0.175165
3.71067 3.17809 12.78603 -0.025642 0.005815 0.031290
0.91491 1.35774 12.78560 -0.022042 0.005234 0.033618
3.31790 0.96775 8.26426 -1.820287 -1.816153 0.174437
1.30809 3.56972 5.32227 -0.361421 -0.352493 -0.257506
3.62868 3.24504 15.85954 -0.009218 0.030698 0.046190
0.98634 1.28466 15.87217 -0.018943 0.017882 0.032356
3.31790 0.96775 5.32227 0.348484 0.350569 -0.257779
1.39177 8.24924 14.25269 -0.099354 -0.069223 0.037930
3.61398 7.88542 6.79326 2.320165 -2.310946 -0.861288
1.01201 5.87561 6.79326 -2.308877 2.304318 -0.851650
3.24654 5.50357 14.25885 -0.031129 -0.036356 0.047320
1.40057 8.26825 11.27522 -0.019097 -0.012555 0.042144
3.61398 7.88542 9.73525 1.778361 -1.714062 0.195448
1.01201 5.87561 9.73525 -1.755108 1.746785 0.209230
3.23108 5.49077 11.28115 0.001190 -0.016232 0.033141
1.30809 8.18150 8.26426 1.784526 1.804192 0.159104
3.71288 7.79646 12.79138 -0.050088 0.023320 0.003348
0.92123 5.96847 12.78111 -0.039247 0.023011 0.083712
3.31790 5.57953 8.26426 -1.816901 -1.801178 0.166388
1.30809 8.18150 5.32227 -0.360231 -0.345043 -0.262595
3.60882 7.87417 15.87344 -0.074770 0.042198 0.093231
1.00034 5.87741 15.85774 -0.085561 0.077579 -0.009200
3.31790 5.57953 5.32227 0.350147 0.363156 -0.260036
1.37306 12.86637 14.25633 -0.064958 -0.057548 0.038121
3.61398 12.49720 6.79326 2.325539 -2.312997 -0.847166
1.01201 10.48739 6.79326 -2.305694 2.308223 -0.858404
3.19370 10.12603 14.23491 -0.078939 -0.060952 0.041258
1.39119 12.88746 11.27832 -0.020363 -0.015301 0.028175
3.61398 12.49720 9.73525 1.763682 -1.756601 0.177472
1.01201 10.48739 9.73525 -1.763359 1.748501 0.205144
3.22312 10.09959 11.27919 -0.013429 -0.028520 0.040839
1.30809 12.79328 8.26426 1.799970 1.800370 0.167736
3.69819 12.40762 12.75606 -0.038175 0.018003 -0.031722
0.90448 10.57311 12.78069 -0.034194 0.002300 0.056277
3.31790 10.19131 8.26426 -1.790843 -1.794666 0.166010
1.30809 12.79328 5.32227 -0.360197 -0.363712 -0.259092
3.59480 12.50987 15.87066 -0.100273 0.114795 0.105422
0.98811 10.49955 15.87102 -0.074810 0.015476 0.015639
3.31790 10.19131 5.32227 0.351970 0.350720 -0.266189
5.98818 3.63592 14.26096 0.011870 0.000861 0.030262
8.22576 3.27364 6.79326 2.301296 -2.312744 -0.857823
5.62379 1.26383 6.79326 -2.305503 2.314373 -0.855935
7.85045 0.89240 14.25892 0.001999 0.015867 0.040492
6.00737 3.66023 11.27714 0.021196 0.011309 0.029560
8.22576 3.27364 9.73525 1.747334 -1.760020 0.190435
5.62379 1.26383 9.73525 -1.768259 1.765211 0.208193
7.83961 0.87257 11.27671 -0.006443 0.010675 0.034378
5.91987 3.56972 8.26426 1.801363 1.802238 0.159877
8.31669 3.16954 12.77651 0.004236 -0.007903 0.027324
5.52996 1.36135 12.77538 0.004868 -0.013855 0.027825
7.92968 0.96775 8.26426 -1.805364 -1.810416 0.163357
5.91987 3.56972 5.32227 -0.354585 -0.351101 -0.259199
8.23794 3.23956 15.85740 0.005262 0.001762 0.042410
5.59673 1.28577 15.86116 0.035761 -0.012153 0.059813
7.92968 0.96775 5.32227 0.356456 0.349618 -0.260177
5.98925 8.24850 14.35893 -0.177539 -0.215831 -0.165682
8.22576 7.88542 6.79326 2.302423 -2.309140 -0.850122
5.62379 5.87561 6.79326 -2.304435 2.304312 -0.862268
7.86134 5.45264 14.23860 0.001015 -0.005091 0.035055
6.02094 8.28041 11.31853 0.005702 -0.010427 -0.006396
8.22576 7.88542 9.73525 1.747474 -1.730237 0.266569
5.62379 5.87561 9.73525 -1.710463 1.761591 0.196536
7.83645 5.48785 11.28019 -0.006508 -0.007290 0.030635
5.91987 8.18150 8.26426 1.857047 1.866049 0.224154
8.32770 7.78078 12.78889 0.047310 -0.001483 -0.003630
5.53674 5.97275 12.79457 0.000343 -0.024987 0.003845
7.92968 5.57953 8.26426 -1.781763 -1.774675 0.169218
5.91987 8.18150 5.32227 -0.350300 -0.340051 -0.261922
8.30245 7.79217 15.69775 0.411414 -0.275925 -0.265822
5.61061 5.86720 15.87463 0.024103 -0.074601 0.029245
7.92968 5.57953 5.32227 0.359909 0.364371 -0.263751
5.98263 12.90456 14.23754 0.077894 0.075407 0.047913
8.22576 12.49720 6.79326 2.306386 -2.310461 -0.852014
5.62379 10.48739 6.79326 -2.302883 2.306342 -0.852301
7.84685 10.12299 14.35167 0.288076 0.284025 -0.180690
6.01021 12.88456 11.27855 0.033448 0.016531 0.033989
8.22576 12.49720 9.73525 1.719451 -1.788471 0.200578
5.62379 10.48739 9.73525 -1.729982 1.729537 0.263531
7.82838 10.08719 11.32199 0.023816 0.016326 -0.005925
5.91987 12.79328 8.26426 1.790742 1.777249 0.168037
8.31360 12.39891 12.78558 0.020670 -0.011947 0.055317
5.52056 10.58373 12.77939 -0.007601 0.006234 -0.038921
7.92968 10.19131 8.26426 -1.845323 -1.857290 0.230279
5.91987 12.79328 5.32227 -0.356225 -0.366483 -0.265609
8.22549 12.51301 15.87719 0.062268 -0.008332 0.016133
5.52036 10.55423 15.69388 -0.352036 0.356562 -0.325865
7.92968 10.19131 5.32227 0.353496 0.344419 -0.263597
10.60618 3.63311 14.24849 -0.001680 0.018707 0.041151
12.83754 3.27364 6.79326 2.310551 -2.315837 -0.853167
10.23557 1.26383 6.79326 -2.313312 2.313538 -0.857214
12.46720 0.88881 14.26622 -0.015349 -0.003412 0.035788
10.62846 3.65187 11.27458 -0.003318 0.013624 0.040718
12.83754 3.27364 9.73525 1.778674 -1.780739 0.200007
10.23557 1.26383 9.73525 -1.749641 1.741082 0.194578
12.45054 0.87202 11.28458 -0.015893 0.000860 0.042012
10.53165 3.56972 8.26426 1.820979 1.810946 0.168643
12.93337 3.17431 12.78282 0.008961 0.000176 0.028725
10.13712 1.35542 12.78423 0.035677 -0.022056 0.040879
12.54146 0.96775 8.26426 -1.804212 -1.808061 0.173319
10.53165 3.56972 5.32227 -0.345100 -0.353023 -0.259416
12.86031 3.24237 15.87055 -0.011213 0.027675 0.035303
10.21630 1.28335 15.85663 0.021300 -0.022083 0.051701
12.54146 0.96775 5.32227 0.356429 0.351156 -0.258586
10.64769 8.23663 14.26311 0.310356 0.304247 0.272815
12.83754 7.88542 6.79326 2.306195 -2.309321 -0.854230
10.23557 5.87561 6.79326 -2.323056 2.312414 -0.843887
12.47029 5.48607 14.24527 0.054908 0.065398 0.046289
10.62746 8.27850 11.29364 0.038253 0.038492 0.082720
12.83754 7.88542 9.73525 1.726853 -1.742901 0.226975
10.23557 5.87561 9.73525 -1.767325 1.778596 0.205963
12.45638 5.48079 11.27656 0.004846 0.006795 0.039724
10.53165 8.18150 8.26426 1.812592 1.817062 0.201368
12.94079 7.78911 12.77633 -0.029768 0.052740 0.092324
10.15013 5.95713 12.75086 0.042295 0.003683 0.006849
12.54146 5.57953 8.26426 -1.802605 -1.797921 0.172223
10.53165 8.18150 5.32227 -0.347124 -0.347845 -0.261914
12.89089 7.84420 15.81504 -0.385944 0.317913 0.463791
10.25479 5.84512 15.87755 0.084115 0.000616 0.109115
12.54146 5.57953 5.32227 0.357083 0.361827 -0.260670
10.60085 12.88182 14.25144 -0.016436 -0.034795 0.051001
12.83754 12.49720 6.79326 2.306692 -2.303536 -0.858107
10.23557 10.48739 6.79326 -2.316864 2.308598 -0.855984
12.46840 10.11156 14.30352 -0.354824 -0.387253 0.276487
10.61896 12.87994 11.28060 -0.007540 -0.006953 0.041140
12.83754 12.49720 9.73525 1.720268 -1.743455 0.192412
10.23557 10.48739 9.73525 -1.782111 1.712503 0.249653
12.44711 10.10043 11.28608 -0.036309 -0.041270 0.085053
10.53165 12.79328 8.26426 1.806274 1.784938 0.167226
12.92475 12.39517 12.79282 0.006067 -0.031016 0.061341
10.13844 10.57489 12.79103 0.073348 -0.028878 0.078681
12.54146 10.19131 8.26426 -1.824040 -1.832221 0.188299
10.53165 12.79328 5.32227 -0.347957 -0.365650 -0.261200
12.84878 12.48239 15.86970 0.005674 -0.052926 0.012421
10.21920 10.53016 15.81386 0.434490 -0.455401 0.463231
12.54146 10.19131 5.32227 0.353903 0.345761 -0.261776
7.00008 9.24901 17.54419 0.318516 0.048202 1.724908
6.45780 9.47651 19.83886 -1.090299 0.383063 -3.810597
9.96824 8.99479 18.85162 -8.564908 -0.772420 -5.121753
5.15328 8.22484 19.77882 1.104708 -0.928194 -0.503103
7.25395 9.27111 21.40732 2.627322 -0.692810 -0.928167
5.85776 11.19871 19.60294 2.397732 -1.970050 -0.605621
10.79823 10.05107 19.04963 -7.474629 1.045380 -3.715005
10.30243 7.70498 19.21991 -4.972792 2.701396 -3.741959
4.70469 8.25561 18.82833 -0.807419 -0.166785 -1.577575
5.49156 7.20768 19.97618 0.245925 -0.270607 -0.066980
4.41961 8.42858 20.49319 -1.466696 0.569850 1.569052
7.64081 8.27540 21.53973 0.580167 -0.640899 0.070658
8.02088 10.00254 21.49349 1.166726 0.649702 0.469737
6.58983 9.40502 22.18107 -2.133094 0.571029 1.846198
5.16873 11.37723 20.30619 -2.928628 0.759306 3.093344
6.57994 11.93965 19.66544 1.905454 1.529025 0.387630
5.43477 11.34366 18.68711 -1.428570 0.078720 -2.927441
11.03760 10.15576 19.91719 3.004542 0.753009 10.772419
11.52756 9.81889 18.55862 9.482661 -1.613175 -5.602331
10.49970 11.00578 18.79537 -1.458776 1.977893 -1.294194
9.63923 6.95271 19.06961 -3.074133 -1.843336 -0.488176
11.03849 7.38225 18.74133 7.264383 -2.853874 -4.380162
10.52327 7.76881 20.10416 2.629675 -0.049970 10.154190
9.09140 8.96649 17.83980 2.683515 0.667544 3.419186
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total drift: -0.031649 0.042229 0.025820
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2001.9434161023 eV
energy without entropy= -2001.9815411037 energy(sigma->0) = -2001.95612444
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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 %