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 23:54:39
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 0.77 0.32 0.99
NPAR = 3
POTCAR: PAW_PBE Ti_sv 26Sep2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Cl 06Sep2000
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 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
POTCAR: PAW_PBE Cl 06Sep2000
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
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 1.30 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
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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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 C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 6 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (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 0.006 0.166 0.589- 182 1.83 87 1.84 172 1.99 73 1.99 178 2.27 83 2.29 3 3.23 24 3.35
56 3.36 72 3.37 8 3.37
2 0.172 0.333 0.271- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.008 0.164 0.458- 83 1.84 178 1.89 176 1.98 77 1.98 79 2.18 174 2.25 5 3.17 1 3.23
22 3.45 54 3.45
4 0.172 0.333 0.390- 78 1.84 95 1.84 77 2.02 96 2.02 100 2.05 81 2.05 6 2.87 2 2.94
5 0.005 0.166 0.330- 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 0.176 0.331 0.505- 96 1.84 77 1.86 82 1.95 99 2.01 92 2.11 73 2.13 4 2.87 8 2.87
27 3.46 11 3.47 35 3.47
7 0.005 0.166 0.211- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.174 0.333 0.621- 92 1.78 73 1.79 103 1.90 86 1.91 6 2.87 9 3.35 25 3.36 1 3.37
33 3.40
9 0.007 0.498 0.588- 198 1.84 103 1.84 89 1.98 188 1.99 99 2.25 194 2.27 11 3.21 8 3.35
56 3.37 16 3.37 64 3.37
10 0.172 0.666 0.271- 90 1.84 107 1.84 101 2.05 120 2.05 97 2.05 116 2.05 12 2.94
11 0.008 0.497 0.458- 99 1.85 194 1.88 93 1.97 192 1.98 95 2.18 190 2.24 13 3.16 9 3.21
14 3.46 62 3.47 6 3.47 54 3.47
12 0.172 0.666 0.390- 94 1.84 111 1.84 93 2.01 112 2.01 97 2.05 116 2.05 14 2.87 10 2.94
13 0.005 0.500 0.330- 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 0.175 0.663 0.506- 112 1.85 93 1.85 98 1.94 115 2.02 108 2.08 89 2.11 12 2.87 16 2.87
35 3.46 11 3.46 43 3.47 19 3.47
15 0.005 0.500 0.211- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.172 0.666 0.621- 108 1.79 89 1.79 102 1.89 119 1.90 14 2.87 17 3.36 33 3.36 9 3.37
41 3.38
17 0.006 0.833 0.588- 214 1.84 119 1.85 204 1.98 105 1.99 210 2.25 115 2.28 19 3.21 72 3.36
16 3.36 24 3.36 64 3.37
18 0.172 1.000 0.271- 75 1.84 106 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.008 0.830 0.458- 115 1.84 210 1.89 208 1.97 109 1.98 111 2.18 206 2.25 21 3.17 17 3.21
62 3.46 70 3.46 22 3.47 14 3.47
20 0.172 1.000 0.390- 79 1.84 110 1.84 80 2.01 109 2.01 84 2.05 113 2.05 22 2.86 18 2.94
21 0.005 0.833 0.330- 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 0.174 0.998 0.505- 109 1.85 80 1.85 114 1.95 83 2.00 105 2.11 76 2.11 20 2.86 24 2.88
3 3.45 19 3.47 27 3.47
23 0.005 0.833 0.211- 117 1.84 216 1.84 202 2.05 107 2.05 21 2.94
24 0.172 1.000 0.621- 105 1.79 76 1.80 118 1.87 87 1.90 22 2.88 41 3.32 1 3.35 17 3.36
25 3.36
25 0.339 0.166 0.588- 86 1.84 135 1.85 121 1.98 76 1.99 82 2.25 131 2.27 27 3.22 8 3.36
48 3.36 24 3.36 32 3.37
26 0.505 0.333 0.271- 122 1.84 139 1.84 152 2.05 133 2.05 148 2.05 129 2.05 28 2.94
27 0.341 0.164 0.458- 131 1.84 82 1.89 125 1.97 80 1.98 127 2.18 78 2.24 29 3.17 25 3.22
6 3.46 30 3.46 22 3.47 46 3.47
28 0.505 0.333 0.390- 126 1.84 143 1.84 144 2.01 125 2.01 148 2.05 129 2.05 30 2.87 26 2.94
29 0.339 0.166 0.330- 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 0.508 0.330 0.505- 144 1.85 125 1.85 130 1.95 147 2.01 140 2.08 121 2.12 28 2.87 32 2.87
35 3.46 27 3.46 51 3.47 59 3.47
31 0.339 0.166 0.211- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.506 0.333 0.621- 140 1.79 121 1.79 151 1.89 134 1.91 30 2.87 33 3.36 49 3.37 25 3.37
57 3.39
33 0.342 0.502 0.589- 102 1.85 151 1.86 137 1.90 92 2.05 98 2.28 147 2.30 35 3.23 32 3.36
16 3.36 40 3.37 8 3.40
34 0.505 0.666 0.271- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.343 0.498 0.459- 147 1.84 98 1.89 141 1.96 96 2.00 143 2.19 94 2.26 37 3.18 33 3.23
14 3.46 30 3.46 38 3.47 6 3.47
36 0.505 0.666 0.390- 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 0.339 0.500 0.330- 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 0.508 0.664 0.509- 141 1.88 160 1.88 146 1.95 163 2.02 156 2.12 137 2.12 36 2.96 40 3.01
35 3.47 67 3.47
39 0.339 0.500 0.211- 104 1.84 149 1.84 90 2.05 139 2.05 37 2.94
40 0.505 0.668 0.631- 217 1.84 156 1.90 137 1.90 167 1.93 150 1.98 38 3.01 65 3.37 33 3.37
41 0.335 0.836 0.585- 167 1.77 118 1.88 108 2.00 153 2.00 114 2.19 163 2.25 43 3.16 24 3.32
16 3.38 48 3.38
42 0.505 1.000 0.271- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.342 0.830 0.458- 163 1.84 114 1.90 112 1.98 157 1.98 159 2.16 110 2.24 45 3.15 41 3.16
14 3.47 46 3.47
44 0.505 1.000 0.390- 127 1.84 158 1.84 128 2.01 157 2.01 132 2.05 161 2.05 46 2.87 42 2.94
45 0.339 0.833 0.330- 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 0.508 0.997 0.505- 157 1.85 128 1.85 162 1.95 131 2.02 153 2.09 124 2.12 44 2.87 48 2.87
51 3.46 27 3.47 67 3.47 43 3.47
47 0.339 0.833 0.211- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.505 0.999 0.621- 153 1.79 124 1.79 166 1.89 135 1.90 46 2.87 65 3.35 25 3.36 49 3.37
41 3.38
49 0.673 0.166 0.588- 134 1.84 183 1.84 124 1.98 169 1.98 179 2.27 130 2.27 51 3.21 72 3.36
56 3.36 32 3.37 48 3.37
50 0.839 0.333 0.271- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.675 0.164 0.458- 179 1.84 130 1.88 128 1.97 173 1.98 175 2.18 126 2.25 53 3.17 49 3.21
46 3.46 70 3.46 54 3.47 30 3.47
52 0.839 0.333 0.390- 191 1.84 174 1.84 173 2.01 192 2.01 177 2.05 196 2.05 54 2.86 50 2.94
53 0.672 0.166 0.330- 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 0.842 0.330 0.505- 192 1.85 173 1.85 178 1.94 195 2.01 188 2.11 169 2.11 52 2.86 56 2.88
3 3.45 51 3.47 11 3.47
55 0.672 0.166 0.211- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94
56 0.839 0.333 0.621- 169 1.80 188 1.80 199 1.85 182 1.92 54 2.88 57 3.33 1 3.36 49 3.36
9 3.37
57 0.676 0.497 0.585- 150 1.75 199 1.90 185 2.00 140 2.01 195 2.23 146 2.23 59 3.17 56 3.33
64 3.38 32 3.39
58 0.839 0.666 0.271- 186 1.84 203 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.675 0.498 0.457- 195 1.84 146 1.89 189 1.98 144 1.98 191 2.17 142 2.23 61 3.15 57 3.17
30 3.47 62 3.47
60 0.839 0.666 0.390- 190 1.84 207 1.84 189 2.01 208 2.01 193 2.05 212 2.05 62 2.88 58 2.94
61 0.672 0.500 0.330- 193 1.84 148 1.84 191 2.05 142 2.05 187 2.05 138 2.05 63 2.94 59 3.15
62 0.842 0.664 0.506- 189 1.85 208 1.86 194 1.95 211 2.01 185 2.08 204 2.12 60 2.88 64 2.88
19 3.46 67 3.46 11 3.47 59 3.47
63 0.672 0.500 0.211- 197 1.84 152 1.84 187 2.05 138 2.05 61 2.94
64 0.840 0.665 0.622- 185 1.79 204 1.80 198 1.90 215 1.91 62 2.88 17 3.37 9 3.37 57 3.38
65 3.41
65 0.669 0.831 0.588- 166 1.85 215 1.87 156 1.90 201 2.04 162 2.24 211 2.28 67 3.21 48 3.35
40 3.37 64 3.41 72 3.41
66 0.839 1.000 0.271- 171 1.84 202 1.84 213 2.05 184 2.05 209 2.05 180 2.05 68 2.94
67 0.674 0.829 0.458- 211 1.84 162 1.90 160 1.96 205 2.00 207 2.18 158 2.26 69 3.17 65 3.21
62 3.46 46 3.47 70 3.47 38 3.47
68 0.839 1.000 0.390- 175 1.84 206 1.84 176 2.02 205 2.02 209 2.05 180 2.05 70 2.87 66 2.94
69 0.672 0.833 0.330- 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 0.841 0.996 0.505- 205 1.84 176 1.86 210 1.95 179 2.02 201 2.10 172 2.13 72 2.87 68 2.87
19 3.46 51 3.46 67 3.47
71 0.672 0.833 0.211- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.839 0.999 0.621- 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 3.41
73 0.106 0.265 0.573- 8 1.79 1 1.99 6 2.13
74 0.266 0.239 0.271- 2 1.84 31 2.05 29 2.05
75 0.078 0.094 0.271- 18 1.84 7 2.05 5 2.05
76 0.239 0.067 0.572- 24 1.80 25 1.99 22 2.11
77 0.107 0.267 0.452- 6 1.86 3 1.98 4 2.02
78 0.266 0.239 0.390- 4 1.84 29 2.05 27 2.24
79 0.078 0.094 0.390- 20 1.84 5 2.05 3 2.18
80 0.238 0.066 0.452- 22 1.85 27 1.98 20 2.01
81 0.099 0.260 0.330- 5 1.84 4 2.05 2 2.05
82 0.274 0.232 0.513- 27 1.89 6 1.95 25 2.25
83 0.072 0.100 0.513- 3 1.84 22 2.00 1 2.29
84 0.245 0.072 0.330- 29 1.84 20 2.05 18 2.05
85 0.099 0.260 0.211- 7 1.84 2 2.05
86 0.268 0.237 0.637- 25 1.84 8 1.91
87 0.077 0.095 0.637- 1 1.84 24 1.90
88 0.245 0.072 0.211- 31 1.84 18 2.05
89 0.106 0.598 0.572- 16 1.79 9 1.98 14 2.11
90 0.266 0.572 0.271- 10 1.84 39 2.05 37 2.05
91 0.078 0.427 0.271- 2 1.84 15 2.05 13 2.05
92 0.240 0.400 0.572- 8 1.78 33 2.05 6 2.11
93 0.107 0.600 0.452- 14 1.85 11 1.97 12 2.01
94 0.266 0.572 0.390- 12 1.84 37 2.05 35 2.26
95 0.078 0.427 0.390- 4 1.84 13 2.05 11 2.18
96 0.239 0.399 0.452- 6 1.84 35 2.00 4 2.02
97 0.099 0.594 0.330- 13 1.84 12 2.05 10 2.05
98 0.274 0.565 0.513- 35 1.89 14 1.94 33 2.28
99 0.072 0.433 0.513- 11 1.85 6 2.01 9 2.25
100 0.245 0.406 0.330- 37 1.84 4 2.05 2 2.05
101 0.099 0.594 0.211- 15 1.84 10 2.05
102 0.266 0.571 0.637- 33 1.85 16 1.89
103 0.078 0.427 0.637- 9 1.84 8 1.90
104 0.245 0.406 0.211- 39 1.84 2 2.05
105 0.105 0.932 0.572- 24 1.79 17 1.99 22 2.11
106 0.266 0.906 0.271- 18 1.84 47 2.05 45 2.05
107 0.078 0.760 0.271- 10 1.84 23 2.05 21 2.05
108 0.237 0.734 0.571- 16 1.79 41 2.00 14 2.08
109 0.106 0.934 0.452- 22 1.85 19 1.98 20 2.01
110 0.266 0.906 0.390- 20 1.84 45 2.05 43 2.24
111 0.078 0.760 0.390- 12 1.84 21 2.05 19 2.18
112 0.239 0.732 0.452- 14 1.85 43 1.98 12 2.01
113 0.099 0.927 0.330- 21 1.84 20 2.05 18 2.05
114 0.273 0.899 0.512- 43 1.90 22 1.95 41 2.19
115 0.072 0.766 0.512- 19 1.84 14 2.02 17 2.28
116 0.245 0.739 0.330- 45 1.84 12 2.05 10 2.05
117 0.099 0.927 0.211- 23 1.84 18 2.05
118 0.265 0.906 0.637- 24 1.87 41 1.88
119 0.077 0.761 0.637- 17 1.85 16 1.90
120 0.245 0.739 0.211- 47 1.84 10 2.05
121 0.439 0.265 0.572- 32 1.79 25 1.98 30 2.12
122 0.599 0.239 0.271- 26 1.84 55 2.05 53 2.05
123 0.411 0.094 0.271- 42 1.84 31 2.05 29 2.05
124 0.573 0.066 0.572- 48 1.79 49 1.98 46 2.12
125 0.440 0.267 0.452- 30 1.85 27 1.97 28 2.01
126 0.599 0.239 0.390- 28 1.84 53 2.05 51 2.25
127 0.411 0.094 0.390- 44 1.84 29 2.05 27 2.18
128 0.572 0.065 0.452- 46 1.85 51 1.97 44 2.01
129 0.433 0.260 0.330- 29 1.84 28 2.05 26 2.05
130 0.607 0.231 0.512- 51 1.88 30 1.95 49 2.27
131 0.406 0.100 0.512- 27 1.84 46 2.02 25 2.27
132 0.578 0.072 0.330- 53 1.84 44 2.05 42 2.05
133 0.433 0.260 0.211- 31 1.84 26 2.05
134 0.601 0.236 0.637- 49 1.84 32 1.91
135 0.410 0.095 0.637- 25 1.85 48 1.90
136 0.578 0.072 0.211- 55 1.84 42 2.05
137 0.438 0.598 0.576- 40 1.90 33 1.90 38 2.12
138 0.599 0.572 0.271- 34 1.84 63 2.05 61 2.05
139 0.411 0.427 0.271- 26 1.84 39 2.05 37 2.05
140 0.574 0.396 0.572- 32 1.79 57 2.01 30 2.08
141 0.441 0.601 0.454- 38 1.88 35 1.96 36 2.04
142 0.599 0.572 0.390- 36 1.84 61 2.05 59 2.23
143 0.411 0.427 0.390- 28 1.84 37 2.05 35 2.19
144 0.572 0.398 0.452- 30 1.85 59 1.98 28 2.01
145 0.433 0.594 0.330- 37 1.84 36 2.05 34 2.05
146 0.608 0.564 0.513- 59 1.89 38 1.95 57 2.23
147 0.406 0.433 0.513- 35 1.84 30 2.01 33 2.30
148 0.578 0.406 0.330- 61 1.84 28 2.05 26 2.05
149 0.433 0.594 0.211- 39 1.84 34 2.05
150 0.606 0.567 0.630- 57 1.75 40 1.98
151 0.411 0.426 0.638- 33 1.86 32 1.89
152 0.578 0.406 0.211- 63 1.84 26 2.05
153 0.438 0.935 0.571- 48 1.79 41 2.00 46 2.09
154 0.599 0.906 0.271- 42 1.84 71 2.05 69 2.05
155 0.411 0.760 0.271- 34 1.84 47 2.05 45 2.05
156 0.574 0.733 0.576- 40 1.90 65 1.90 38 2.12
157 0.440 0.933 0.452- 46 1.85 43 1.98 44 2.01
158 0.599 0.906 0.390- 44 1.84 69 2.05 67 2.26
159 0.411 0.760 0.390- 36 1.84 45 2.05 43 2.16
160 0.571 0.731 0.454- 38 1.88 67 1.96 36 2.04
161 0.433 0.927 0.330- 45 1.84 44 2.05 42 2.05
162 0.607 0.898 0.513- 67 1.90 46 1.95 65 2.24
163 0.405 0.767 0.513- 43 1.84 38 2.02 41 2.25
164 0.578 0.739 0.330- 69 1.84 36 2.05 34 2.05
165 0.433 0.927 0.211- 47 1.84 42 2.05
166 0.601 0.905 0.637- 65 1.85 48 1.89
167 0.405 0.766 0.630- 41 1.77 40 1.93
168 0.578 0.739 0.211- 71 1.84 34 2.05
169 0.772 0.265 0.572- 56 1.80 49 1.98 54 2.11
170 0.933 0.239 0.271- 50 1.84 7 2.05 5 2.05
171 0.745 0.094 0.271- 66 1.84 55 2.05 53 2.05
172 0.906 0.066 0.573- 72 1.79 1 1.99 70 2.13
173 0.774 0.266 0.452- 54 1.85 51 1.98 52 2.01
174 0.933 0.239 0.390- 52 1.84 5 2.05 3 2.25
175 0.745 0.094 0.390- 68 1.84 53 2.05 51 2.18
176 0.905 0.065 0.452- 70 1.86 3 1.98 68 2.02
177 0.766 0.260 0.330- 53 1.84 52 2.05 50 2.05
178 0.941 0.231 0.513- 3 1.89 54 1.94 1 2.27
179 0.739 0.099 0.513- 51 1.84 70 2.02 49 2.27
180 0.911 0.072 0.330- 5 1.84 68 2.05 66 2.05
181 0.766 0.260 0.211- 55 1.84 50 2.05
182 0.935 0.237 0.637- 1 1.83 56 1.92
183 0.744 0.095 0.637- 49 1.84 72 1.90
184 0.911 0.072 0.211- 7 1.84 66 2.05
185 0.776 0.598 0.572- 64 1.79 57 2.00 62 2.08
186 0.933 0.572 0.271- 58 1.84 15 2.05 13 2.05
187 0.745 0.427 0.271- 50 1.84 63 2.05 61 2.05
188 0.907 0.399 0.572- 56 1.80 9 1.99 54 2.11
189 0.773 0.600 0.452- 62 1.85 59 1.98 60 2.01
190 0.933 0.572 0.390- 60 1.84 13 2.05 11 2.24
191 0.745 0.427 0.390- 52 1.84 61 2.05 59 2.17
192 0.906 0.398 0.452- 54 1.85 11 1.98 52 2.01
193 0.766 0.594 0.330- 61 1.84 60 2.05 58 2.05
194 0.941 0.565 0.512- 11 1.88 62 1.95 9 2.27
195 0.740 0.432 0.511- 59 1.84 54 2.01 57 2.23
196 0.911 0.406 0.330- 13 1.84 52 2.05 50 2.05
197 0.766 0.594 0.211- 63 1.84 58 2.05
198 0.936 0.570 0.636- 9 1.84 64 1.90
199 0.747 0.425 0.637- 56 1.85 57 1.90
200 0.911 0.406 0.211- 15 1.84 50 2.05
201 0.772 0.932 0.572- 72 1.78 65 2.04 70 2.10
202 0.933 0.906 0.271- 66 1.84 23 2.05 21 2.05
203 0.745 0.760 0.271- 58 1.84 71 2.05 69 2.05
204 0.907 0.733 0.573- 64 1.80 17 1.98 62 2.12
205 0.773 0.933 0.452- 70 1.84 67 2.00 68 2.02
206 0.933 0.906 0.390- 68 1.84 21 2.05 19 2.25
207 0.745 0.760 0.390- 60 1.84 69 2.05 67 2.18
208 0.905 0.732 0.452- 62 1.86 19 1.97 60 2.01
209 0.766 0.927 0.330- 69 1.84 68 2.05 66 2.05
210 0.940 0.898 0.513- 19 1.89 70 1.95 17 2.25
211 0.739 0.766 0.513- 67 1.84 62 2.01 65 2.28
212 0.911 0.739 0.330- 21 1.84 60 2.05 58 2.05
213 0.766 0.927 0.211- 71 1.84 66 2.05
214 0.935 0.904 0.637- 17 1.84 72 1.91
215 0.745 0.761 0.637- 65 1.87 64 1.91
216 0.911 0.739 0.211- 23 1.84 58 2.05
217 0.506 0.665 0.705- 231 1.02 40 1.84
218 0.457 0.656 0.839- 220 1.81 221 1.84 219 1.86 232 2.40
219 0.393 0.547 0.814- 222 1.07 224 1.07 223 1.09 218 1.86
220 0.461 0.661 0.912- 227 1.06 225 1.08 226 1.09 218 1.81
221 0.411 0.770 0.812- 228 1.07 230 1.08 229 1.10 218 1.84
222 0.393 0.545 0.771- 219 1.07
223 0.426 0.480 0.828- 219 1.09
224 0.320 0.549 0.827- 219 1.07
225 0.493 0.596 0.928- 220 1.08
226 0.501 0.724 0.926- 220 1.09
227 0.390 0.667 0.928- 220 1.06
228 0.337 0.780 0.824- 221 1.07
229 0.452 0.833 0.826- 221 1.10
230 0.413 0.768 0.768- 221 1.08
231 0.572 0.646 0.720- 217 1.02
232 0.626 0.638 0.818- 218 2.40
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)
0.005683400 0.166209780 0.588644600
0.172063750 0.333110560 0.270872930
0.008031390 0.163789820 0.458125770
0.172063750 0.333110560 0.389655020
0.005397080 0.166443890 0.330263980
0.175670400 0.331446430 0.505441310
0.005397080 0.166443890 0.211481890
0.173535200 0.333101280 0.621304290
0.006835420 0.498146200 0.587616060
0.172063750 0.666443890 0.270872930
0.008191940 0.497320590 0.458032460
0.172063750 0.666443890 0.389655020
0.005397080 0.499777230 0.330263980
0.175040020 0.663354380 0.505502490
0.005397080 0.499777230 0.211481890
0.172292440 0.666352310 0.621429320
0.005598460 0.832776270 0.588005400
0.172063750 0.999777230 0.270872930
0.007700250 0.830317290 0.458261090
0.172063750 0.999777230 0.389655020
0.005397080 0.833110560 0.330263980
0.173850010 0.997893210 0.505194280
0.005397080 0.833110560 0.211481890
0.171886250 0.999786930 0.621375590
0.339027730 0.165893520 0.587869780
0.505397080 0.333110560 0.270872930
0.341187280 0.164341290 0.458072300
0.505397080 0.333110560 0.389655020
0.338730410 0.166443890 0.330263980
0.508059340 0.330409010 0.505489370
0.338730410 0.166443890 0.211481890
0.506196730 0.332519170 0.621439750
0.342187410 0.502295720 0.589261230
0.505397080 0.666443890 0.270872930
0.342908460 0.498395230 0.458669020
0.505397080 0.666443890 0.389655020
0.338730410 0.499777230 0.330263980
0.508224540 0.663520850 0.509307810
0.338730410 0.499777230 0.211481890
0.504774400 0.667622500 0.630890180
0.335266620 0.836321960 0.585019780
0.505397080 0.999777230 0.270872930
0.341900840 0.829874080 0.457573600
0.505397080 0.999777230 0.389655020
0.338730410 0.833110560 0.330263980
0.507979510 0.997320360 0.505452590
0.338730410 0.833110560 0.211481890
0.505235110 0.999385620 0.621424960
0.672830100 0.165680600 0.587994140
0.838730410 0.333110560 0.270872930
0.674754070 0.163590900 0.458206950
0.838730410 0.333110560 0.389655020
0.672063750 0.166443890 0.330263980
0.842169060 0.329724280 0.505263330
0.672063750 0.166443890 0.211481890
0.839097960 0.332622640 0.621433360
0.675655620 0.496777090 0.585345940
0.838730410 0.666443890 0.270872930
0.674507530 0.497578970 0.457472380
0.838730410 0.666443890 0.389655020
0.672063750 0.499777230 0.330263980
0.841694470 0.663815360 0.505801270
0.672063750 0.499777230 0.211481890
0.840100990 0.664865970 0.622151610
0.668679800 0.830674780 0.588098780
0.838730410 0.999777230 0.270872930
0.673715340 0.828800210 0.458405390
0.838730410 0.999777230 0.389655020
0.672063750 0.833110560 0.330263980
0.840588580 0.996204570 0.505486300
0.672063750 0.833110560 0.211481890
0.838559100 0.998658190 0.621318330
0.105966620 0.265322270 0.572648200
0.266097080 0.239077230 0.270872930
0.078030410 0.093810560 0.270872930
0.239434770 0.066593030 0.572017960
0.106889630 0.266651910 0.452284840
0.266097080 0.239077230 0.389655020
0.078030410 0.093810560 0.389655020
0.238304270 0.065637480 0.451899170
0.099430410 0.260477230 0.330263980
0.274162010 0.231576550 0.512854380
0.072128430 0.099759100 0.512602490
0.244697080 0.072410560 0.330263980
0.099430410 0.260477230 0.211481890
0.267926960 0.236549080 0.636694640
0.076762890 0.095091750 0.637388830
0.244697080 0.072410560 0.211481890
0.105724940 0.598391120 0.572376920
0.266097080 0.572410560 0.270872930
0.078030410 0.427143890 0.270872930
0.240208340 0.399632280 0.572374040
0.106721120 0.599595840 0.451872000
0.266097080 0.572410560 0.389655020
0.078030410 0.427143890 0.389655020
0.238986140 0.398910680 0.452030330
0.099430410 0.593810560 0.330263980
0.274114130 0.565008780 0.513088880
0.072403640 0.433255220 0.512790230
0.244697080 0.405743890 0.330263980
0.099430410 0.593810560 0.211481890
0.266261420 0.571044970 0.637487050
0.077512520 0.427313690 0.636810250
0.244697080 0.405743890 0.211481890
0.105154530 0.932437490 0.571996840
0.266097080 0.905743890 0.270872930
0.078030410 0.760477230 0.270872930
0.236681280 0.733579880 0.571413080
0.106203030 0.933560680 0.451916140
0.266097080 0.905743890 0.389655020
0.078030410 0.760477230 0.389655020
0.238582700 0.731772820 0.451989350
0.099430410 0.927143890 0.330263980
0.273244660 0.898547210 0.511622050
0.071601420 0.766034950 0.512394920
0.244697080 0.739077230 0.330263980
0.099430410 0.927143890 0.211481890
0.265175340 0.906405530 0.637053550
0.077010220 0.761407900 0.636849680
0.244697080 0.739077230 0.211481890
0.438852010 0.264891830 0.572474190
0.599430410 0.239077230 0.270872930
0.411363750 0.093810560 0.270872930
0.573118040 0.066389320 0.572487100
0.439741560 0.266521490 0.451885700
0.599430410 0.239077230 0.389655020
0.411363750 0.093810560 0.389655020
0.572198940 0.065083400 0.451898500
0.432763750 0.260477230 0.330263980
0.606984060 0.230804300 0.512434540
0.405609010 0.100206200 0.512390420
0.578030410 0.072410560 0.330263980
0.432763750 0.260477230 0.211481890
0.601274430 0.236410620 0.636756250
0.410259510 0.094735950 0.636861150
0.578030410 0.072410560 0.211481890
0.438317100 0.597855300 0.576252430
0.599430410 0.572410560 0.270872930
0.411363750 0.427143890 0.270872930
0.573799170 0.396480120 0.571516190
0.440734460 0.600506220 0.453608770
0.599430410 0.572410560 0.389655020
0.411363750 0.427143890 0.389655020
0.571882670 0.398493230 0.452009260
0.432763750 0.593810560 0.330263980
0.607635460 0.564212990 0.512763160
0.406060790 0.433147050 0.512941160
0.578030410 0.405743890 0.330263980
0.432763750 0.593810560 0.211481890
0.606323220 0.566604810 0.629934880
0.410840490 0.425871100 0.637537230
0.578030410 0.405743890 0.211481890
0.438109040 0.934960870 0.571424020
0.599430410 0.905743890 0.270872930
0.411363750 0.760477230 0.270872930
0.573762280 0.733404690 0.575916400
0.440100540 0.933249260 0.452028800
0.599430410 0.905743890 0.389655020
0.411363750 0.760477230 0.389655020
0.571356490 0.731170050 0.453645630
0.432763750 0.927143890 0.330263980
0.606937990 0.897753120 0.513131610
0.404959500 0.766750550 0.512549350
0.578030410 0.739077230 0.330263980
0.432763750 0.927143890 0.211481890
0.600737880 0.905433220 0.636991060
0.405435620 0.765762300 0.630064350
0.578030410 0.739077230 0.211481890
0.772422040 0.264902540 0.572044130
0.932763750 0.239077230 0.270872930
0.744697080 0.093810560 0.270872930
0.906457150 0.066134700 0.572669520
0.773814360 0.265906820 0.451902810
0.932763750 0.239077230 0.389655020
0.744697080 0.093810560 0.389655020
0.905264940 0.064997760 0.452264650
0.766097080 0.260477230 0.330263980
0.940779030 0.231090130 0.512854440
0.738542180 0.099458330 0.512834040
0.911363750 0.072410560 0.330263980
0.766097080 0.260477230 0.211481890
0.935086240 0.236686000 0.637273840
0.744055770 0.094596090 0.636823670
0.911363750 0.072410560 0.211481890
0.775805230 0.598000870 0.571745490
0.932763750 0.572410560 0.270872930
0.744697080 0.427143890 0.270872930
0.906887440 0.399079070 0.571950360
0.773465640 0.600110030 0.452148160
0.932763750 0.572410560 0.389655020
0.744697080 0.427143890 0.389655020
0.905926940 0.398077640 0.451895280
0.766097080 0.593810560 0.330263980
0.941130820 0.564823420 0.512332200
0.739592370 0.432346550 0.511185990
0.911363750 0.405743890 0.330263980
0.766097080 0.593810560 0.211481890
0.936100130 0.569843540 0.636108650
0.746604640 0.425217390 0.637353860
0.911363750 0.405743890 0.211481890
0.772286860 0.932049660 0.572299390
0.932763750 0.905743890 0.270872930
0.744697080 0.760477230 0.270872930
0.906791350 0.733067630 0.572858000
0.772974430 0.932911630 0.452056060
0.932763750 0.905743890 0.389655020
0.744697080 0.760477230 0.389655020
0.905242350 0.732101550 0.451962430
0.766097080 0.927143890 0.330263980
0.940286010 0.897726850 0.512951770
0.738685020 0.765947700 0.512858390
0.911363750 0.739077230 0.330263980
0.766097080 0.927143890 0.211481890
0.935099800 0.904337190 0.636736110
0.745312430 0.761391180 0.636983410
0.911363750 0.739077230 0.211481890
0.506131580 0.664938170 0.705007100
0.457362550 0.656007000 0.838686390
0.393238050 0.547049660 0.813704250
0.460883570 0.660765990 0.911880080
0.410554210 0.770438830 0.811694490
0.393356230 0.545385680 0.770575700
0.425768070 0.480169250 0.827813460
0.319834560 0.548501530 0.827088670
0.493094430 0.595706000 0.927611790
0.501144890 0.723741650 0.925947710
0.389825580 0.666550060 0.927734440
0.336827690 0.780277580 0.824237280
0.451986560 0.833148240 0.825871660
0.412726090 0.768129760 0.768312550
0.572167910 0.645627810 0.720125080
0.626118520 0.638002130 0.818041650
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
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
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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= 1062
number of dos NEDOS = 301 number of ions NIONS = 232
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 617400
max r-space proj IRMAX = 1485 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 3 10 1
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 12.01 1.00 35.45
Ionic Valenz
ZVAL = 12.00 6.00 4.00 4.00 1.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.73 1.11 0.77 0.32 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 1767.0000 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 = 0.24E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 20.44 137.90
Fermi-wavevector in a.u.,A,eV,Ry = 1.178140 2.226363 18.885087 1.388015
Thomas-Fermi vector in A = 2.314475
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)
0.00568340 0.16620978 0.58864460
0.17206375 0.33311056 0.27087293
0.00803139 0.16378982 0.45812577
0.17206375 0.33311056 0.38965502
0.00539708 0.16644389 0.33026398
0.17567040 0.33144643 0.50544131
0.00539708 0.16644389 0.21148189
0.17353520 0.33310128 0.62130429
0.00683542 0.49814620 0.58761606
0.17206375 0.66644389 0.27087293
0.00819194 0.49732059 0.45803246
0.17206375 0.66644389 0.38965502
0.00539708 0.49977723 0.33026398
0.17504002 0.66335438 0.50550249
0.00539708 0.49977723 0.21148189
0.17229244 0.66635231 0.62142932
0.00559846 0.83277627 0.58800540
0.17206375 0.99977723 0.27087293
0.00770025 0.83031729 0.45826109
0.17206375 0.99977723 0.38965502
0.00539708 0.83311056 0.33026398
0.17385001 0.99789321 0.50519428
0.00539708 0.83311056 0.21148189
0.17188625 0.99978693 0.62137559
0.33902773 0.16589352 0.58786978
0.50539708 0.33311056 0.27087293
0.34118728 0.16434129 0.45807230
0.50539708 0.33311056 0.38965502
0.33873041 0.16644389 0.33026398
0.50805934 0.33040901 0.50548937
0.33873041 0.16644389 0.21148189
0.50619673 0.33251917 0.62143975
0.34218741 0.50229572 0.58926123
0.50539708 0.66644389 0.27087293
0.34290846 0.49839523 0.45866902
0.50539708 0.66644389 0.38965502
0.33873041 0.49977723 0.33026398
0.50822454 0.66352085 0.50930781
0.33873041 0.49977723 0.21148189
0.50477440 0.66762250 0.63089018
0.33526662 0.83632196 0.58501978
0.50539708 0.99977723 0.27087293
0.34190084 0.82987408 0.45757360
0.50539708 0.99977723 0.38965502
0.33873041 0.83311056 0.33026398
0.50797951 0.99732036 0.50545259
0.33873041 0.83311056 0.21148189
0.50523511 0.99938562 0.62142496
0.67283010 0.16568060 0.58799414
0.83873041 0.33311056 0.27087293
0.67475407 0.16359090 0.45820695
0.83873041 0.33311056 0.38965502
0.67206375 0.16644389 0.33026398
0.84216906 0.32972428 0.50526333
0.67206375 0.16644389 0.21148189
0.83909796 0.33262264 0.62143336
0.67565562 0.49677709 0.58534594
0.83873041 0.66644389 0.27087293
0.67450753 0.49757897 0.45747238
0.83873041 0.66644389 0.38965502
0.67206375 0.49977723 0.33026398
0.84169447 0.66381536 0.50580127
0.67206375 0.49977723 0.21148189
0.84010099 0.66486597 0.62215161
0.66867980 0.83067478 0.58809878
0.83873041 0.99977723 0.27087293
0.67371534 0.82880021 0.45840539
0.83873041 0.99977723 0.38965502
0.67206375 0.83311056 0.33026398
0.84058858 0.99620457 0.50548630
0.67206375 0.83311056 0.21148189
0.83855910 0.99865819 0.62131833
0.10596662 0.26532227 0.57264820
0.26609708 0.23907723 0.27087293
0.07803041 0.09381056 0.27087293
0.23943477 0.06659303 0.57201796
0.10688963 0.26665191 0.45228484
0.26609708 0.23907723 0.38965502
0.07803041 0.09381056 0.38965502
0.23830427 0.06563748 0.45189917
0.09943041 0.26047723 0.33026398
0.27416201 0.23157655 0.51285438
0.07212843 0.09975910 0.51260249
0.24469708 0.07241056 0.33026398
0.09943041 0.26047723 0.21148189
0.26792696 0.23654908 0.63669464
0.07676289 0.09509175 0.63738883
0.24469708 0.07241056 0.21148189
0.10572494 0.59839112 0.57237692
0.26609708 0.57241056 0.27087293
0.07803041 0.42714389 0.27087293
0.24020834 0.39963228 0.57237404
0.10672112 0.59959584 0.45187200
0.26609708 0.57241056 0.38965502
0.07803041 0.42714389 0.38965502
0.23898614 0.39891068 0.45203033
0.09943041 0.59381056 0.33026398
0.27411413 0.56500878 0.51308888
0.07240364 0.43325522 0.51279023
0.24469708 0.40574389 0.33026398
0.09943041 0.59381056 0.21148189
0.26626142 0.57104497 0.63748705
0.07751252 0.42731369 0.63681025
0.24469708 0.40574389 0.21148189
0.10515453 0.93243749 0.57199684
0.26609708 0.90574389 0.27087293
0.07803041 0.76047723 0.27087293
0.23668128 0.73357988 0.57141308
0.10620303 0.93356068 0.45191614
0.26609708 0.90574389 0.38965502
0.07803041 0.76047723 0.38965502
0.23858270 0.73177282 0.45198935
0.09943041 0.92714389 0.33026398
0.27324466 0.89854721 0.51162205
0.07160142 0.76603495 0.51239492
0.24469708 0.73907723 0.33026398
0.09943041 0.92714389 0.21148189
0.26517534 0.90640553 0.63705355
0.07701022 0.76140790 0.63684968
0.24469708 0.73907723 0.21148189
0.43885201 0.26489183 0.57247419
0.59943041 0.23907723 0.27087293
0.41136375 0.09381056 0.27087293
0.57311804 0.06638932 0.57248710
0.43974156 0.26652149 0.45188570
0.59943041 0.23907723 0.38965502
0.41136375 0.09381056 0.38965502
0.57219894 0.06508340 0.45189850
0.43276375 0.26047723 0.33026398
0.60698406 0.23080430 0.51243454
0.40560901 0.10020620 0.51239042
0.57803041 0.07241056 0.33026398
0.43276375 0.26047723 0.21148189
0.60127443 0.23641062 0.63675625
0.41025951 0.09473595 0.63686115
0.57803041 0.07241056 0.21148189
0.43831710 0.59785530 0.57625243
0.59943041 0.57241056 0.27087293
0.41136375 0.42714389 0.27087293
0.57379917 0.39648012 0.57151619
0.44073446 0.60050622 0.45360877
0.59943041 0.57241056 0.38965502
0.41136375 0.42714389 0.38965502
0.57188267 0.39849323 0.45200926
0.43276375 0.59381056 0.33026398
0.60763546 0.56421299 0.51276316
0.40606079 0.43314705 0.51294116
0.57803041 0.40574389 0.33026398
0.43276375 0.59381056 0.21148189
0.60632322 0.56660481 0.62993488
0.41084049 0.42587110 0.63753723
0.57803041 0.40574389 0.21148189
0.43810904 0.93496087 0.57142402
0.59943041 0.90574389 0.27087293
0.41136375 0.76047723 0.27087293
0.57376228 0.73340469 0.57591640
0.44010054 0.93324926 0.45202880
0.59943041 0.90574389 0.38965502
0.41136375 0.76047723 0.38965502
0.57135649 0.73117005 0.45364563
0.43276375 0.92714389 0.33026398
0.60693799 0.89775312 0.51313161
0.40495950 0.76675055 0.51254935
0.57803041 0.73907723 0.33026398
0.43276375 0.92714389 0.21148189
0.60073788 0.90543322 0.63699106
0.40543562 0.76576230 0.63006435
0.57803041 0.73907723 0.21148189
0.77242204 0.26490254 0.57204413
0.93276375 0.23907723 0.27087293
0.74469708 0.09381056 0.27087293
0.90645715 0.06613470 0.57266952
0.77381436 0.26590682 0.45190281
0.93276375 0.23907723 0.38965502
0.74469708 0.09381056 0.38965502
0.90526494 0.06499776 0.45226465
0.76609708 0.26047723 0.33026398
0.94077903 0.23109013 0.51285444
0.73854218 0.09945833 0.51283404
0.91136375 0.07241056 0.33026398
0.76609708 0.26047723 0.21148189
0.93508624 0.23668600 0.63727384
0.74405577 0.09459609 0.63682367
0.91136375 0.07241056 0.21148189
0.77580523 0.59800087 0.57174549
0.93276375 0.57241056 0.27087293
0.74469708 0.42714389 0.27087293
0.90688744 0.39907907 0.57195036
0.77346564 0.60011003 0.45214816
0.93276375 0.57241056 0.38965502
0.74469708 0.42714389 0.38965502
0.90592694 0.39807764 0.45189528
0.76609708 0.59381056 0.33026398
0.94113082 0.56482342 0.51233220
0.73959237 0.43234655 0.51118599
0.91136375 0.40574389 0.33026398
0.76609708 0.59381056 0.21148189
0.93610013 0.56984354 0.63610865
0.74660464 0.42521739 0.63735386
0.91136375 0.40574389 0.21148189
0.77228686 0.93204966 0.57229939
0.93276375 0.90574389 0.27087293
0.74469708 0.76047723 0.27087293
0.90679135 0.73306763 0.57285800
0.77297443 0.93291163 0.45205606
0.93276375 0.90574389 0.38965502
0.74469708 0.76047723 0.38965502
0.90524235 0.73210155 0.45196243
0.76609708 0.92714389 0.33026398
0.94028601 0.89772685 0.51295177
0.73868502 0.76594770 0.51285839
0.91136375 0.73907723 0.33026398
0.76609708 0.92714389 0.21148189
0.93509980 0.90433719 0.63673611
0.74531243 0.76139118 0.63698341
0.91136375 0.73907723 0.21148189
0.50613158 0.66493817 0.70500710
0.45736255 0.65600700 0.83868639
0.39323805 0.54704966 0.81370425
0.46088357 0.66076599 0.91188008
0.41055421 0.77043883 0.81169449
0.39335623 0.54538568 0.77057570
0.42576807 0.48016925 0.82781346
0.31983456 0.54850153 0.82708867
0.49309443 0.59570600 0.92761179
0.50114489 0.72374165 0.92594771
0.38982558 0.66655006 0.92773444
0.33682769 0.78027758 0.82423728
0.45198656 0.83314824 0.82587166
0.41272609 0.76812976 0.76831255
0.57216791 0.64562781 0.72012508
0.62611852 0.63800213 0.81804165
position of ions in cartesian coordinates (Angst):
0.07863177 2.29956882 14.57952591
2.38056048 4.60869786 6.70896990
0.11111701 2.26608785 11.34684075
2.38056048 4.60869786 9.65095995
0.07467044 2.30280781 8.17996505
2.43045971 4.58567405 12.51875015
0.07467044 2.30280781 5.23797499
2.40091849 4.60856946 15.38843980
0.09457036 6.89202205 14.55405107
2.38056048 9.22047781 6.70896990
0.11333828 6.88059945 11.34452965
2.38056048 9.22047781 9.65095995
0.07467044 6.91458790 8.17996505
2.42173819 9.17773339 12.52026545
0.07467044 6.91458790 5.23797499
2.38372449 9.21921077 15.39153654
0.07745660 11.52174284 14.56369423
2.38056048 13.83225790 6.70896990
0.10653558 11.48772202 11.35019235
2.38056048 13.83225790 9.65095995
0.07467044 11.52636786 8.17996505
2.40527400 13.80619184 12.51263172
0.07467044 11.52636786 5.23797499
2.37810471 13.83239210 15.39020576
4.69056391 2.29519325 14.56033520
6.99234044 4.60869786 6.70896990
4.72044202 2.27371762 11.34551640
6.99234044 4.60869786 9.65095995
4.68645039 2.30280781 8.17996505
7.02917371 4.57132099 12.51994050
4.68645039 2.30280781 5.23797499
7.00340387 4.60051577 15.39179487
4.73427916 6.94943207 14.59479857
6.99234044 9.22047781 6.70896990
4.74425513 6.89546746 11.36029594
6.99234044 9.22047781 9.65095995
4.68645039 6.91458790 8.17996505
7.03145931 9.18003656 12.61451547
4.68645039 6.91458790 5.23797499
6.98372545 9.23678428 15.62586274
4.63852768 11.57079867 14.48974651
6.99234044 13.83225790 6.70896990
4.73031437 11.48159005 11.33316462
6.99234044 13.83225790 9.65095995
4.68645039 11.52636786 8.17996505
7.02806923 13.79826627 12.51902953
4.68645039 11.52636786 5.23797499
6.99009953 13.82683984 15.39142855
9.30883320 2.29224743 14.56341534
11.60412039 4.60869786 6.70896990
9.33545197 2.26333572 11.34885141
11.60412039 4.60869786 9.65095995
9.29823048 2.30280781 8.17996505
11.65169528 4.56184752 12.51434195
9.29823048 2.30280781 5.23797499
11.60920557 4.60194732 15.39163660
9.34792523 6.87307994 14.49782483
11.60412039 9.22047781 6.70896990
9.33204101 6.88417423 11.33065761
11.60412039 9.22047781 9.65095995
9.29823048 6.91458790 8.17996505
11.64512917 9.18411120 12.52766562
9.29823048 6.91458790 5.23797499
11.62308283 9.19864675 15.40942619
9.25141238 11.49266801 14.56600706
11.60412039 13.83225790 6.70896990
9.32108079 11.46673270 11.35376636
11.60412039 13.83225790 9.65095995
9.29823048 11.52636786 8.17996505
11.62982880 13.78282894 12.51986446
9.29823048 11.52636786 5.23797499
11.60175026 13.81677560 15.38878754
1.46608422 3.67082382 14.18332771
3.68154357 3.30771476 6.70896990
1.07957725 1.29790099 6.70896990
3.31266145 0.92133721 14.16771795
1.47885437 3.68921984 11.20217283
3.68154357 3.30771476 9.65095995
1.07957725 1.29790099 9.65095995
3.29702060 0.90811685 11.19262057
1.37565353 3.60379104 8.17996505
3.79312462 3.20394031 12.70235677
0.99792135 1.38020107 12.69611797
3.38546730 1.00182472 8.17996505
1.37565353 3.60379104 5.23797499
3.70686059 3.27273695 15.76962738
1.06204068 1.31562669 15.78682105
3.38546730 1.00182472 5.23797499
1.46274049 8.27894460 14.17660866
3.68154357 7.91949472 6.70896990
1.07957725 5.90968095 6.70896990
3.32336405 5.52904847 14.17653733
1.47652298 8.29561231 11.19194762
3.68154357 7.91949472 9.65095995
1.07957725 5.90968095 9.65095995
3.30645450 5.51906489 11.19586913
1.37565353 8.21557099 8.17996505
3.79246219 7.81708857 12.70816486
1.00172898 5.99423328 12.70076791
3.38546730 5.61360467 8.17996505
1.37565353 8.21557099 5.23797499
3.68381727 7.90060132 15.78925375
1.07241207 5.91203019 15.77249080
3.38546730 5.61360467 5.23797499
1.45484868 12.90058970 14.16719485
3.68154357 12.53127467 6.70896990
1.07957725 10.52146104 6.70896990
3.27456598 10.14932706 14.15273631
1.46935503 12.91612942 11.19304088
3.68154357 12.53127467 9.65095995
1.07957725 10.52146104 9.65095995
3.30087277 10.12432577 11.19485414
1.37565353 12.82735095 8.17996505
3.78043277 12.43170616 12.67183447
0.99062999 10.59835399 12.69097688
3.38546730 10.22538476 8.17996505
1.37565353 12.82735095 5.23797499
3.66879099 12.54042869 15.77851684
1.06546258 10.53433718 15.77346740
3.38546730 10.22538476 5.23797499
6.07166677 3.66486853 14.17901784
8.29332353 3.30771476 6.70896990
5.69135734 1.29790099 6.70896990
7.92928294 0.91851881 14.17933759
6.08397399 3.68741543 11.19228694
8.29332353 3.30771476 9.65095995
5.69135734 1.29790099 9.65095995
7.91656688 0.90045097 11.19260397
5.98743362 3.60379104 8.17996505
8.39783084 3.19325596 12.69195819
5.61173856 1.38638685 12.69086543
7.99724725 1.00182472 8.17996505
5.98743362 3.60379104 5.23797499
8.31883617 3.27082131 15.77115333
5.67607981 1.31070408 15.77375149
7.99724725 1.00182472 5.23797499
6.06426611 8.27153135 14.27259714
8.29332353 7.91949472 6.70896990
5.69135734 5.90968095 6.70896990
7.93870661 5.48543726 14.15529013
6.09771110 8.30820773 11.23496387
8.29332353 7.91949472 9.65095995
5.69135734 5.90968095 9.65095995
7.91219118 5.51328932 11.19534727
5.98743362 8.21557099 8.17996505
8.40684319 7.80607855 12.70009744
5.61798909 5.99273671 12.70450613
7.99724725 5.61360467 8.17996505
5.98743362 8.21557099 5.23797499
8.38868790 7.83917019 15.60220191
5.68411786 5.89207146 15.79049661
7.99724725 5.61360467 5.23797499
6.06138753 12.93550152 14.15300727
8.29332353 12.53127467 6.70896990
5.69135734 10.52146104 6.70896990
7.93819622 10.14690324 14.26427436
6.08894061 12.91182082 11.19583124
8.29332353 12.53127467 9.65095995
5.69135734 10.52146104 9.65095995
7.90491130 10.11598624 11.23587682
5.98743362 12.82735095 8.17996505
8.39719345 12.42071965 12.70922319
5.60275237 10.60825455 12.69480180
7.99724725 10.22538476 8.17996505
5.98743362 12.82735095 5.23797499
8.31141282 12.52697645 15.77696909
5.60933965 10.59458178 15.60540862
7.99724725 10.22538476 5.23797499
10.68672155 3.66501671 14.16836613
12.90510362 3.30771476 6.70896990
10.30313730 1.29790099 6.70896990
12.54114287 0.91499606 14.18385576
10.70598477 3.67891126 11.19271072
12.90510362 3.30771476 9.65095995
10.30313730 1.29790099 9.65095995
12.52464823 0.89926611 11.20167276
10.59921357 3.60379104 8.17996505
13.01599774 3.19721052 12.70235826
10.21798216 1.37603981 12.70185299
12.60902734 1.00182472 8.17996505
10.59921357 3.60379104 5.23797499
12.93723606 3.27463128 15.78397298
10.29426456 1.30876907 15.77282319
12.60902734 1.00182472 5.23797499
10.73352913 8.27354536 14.16096943
12.90510362 7.91949472 6.70896990
10.30313730 5.90968095 6.70896990
12.54709607 5.52139462 14.16604364
10.70116011 8.30272630 11.19878754
12.90510362 7.91949472 9.65095995
10.30313730 5.90968095 9.65095995
12.53380723 5.50753950 11.19252422
10.59921357 8.21557099 8.17996505
13.02086488 7.81452406 12.68942344
10.23251190 5.98166152 12.66103415
12.60902734 5.61360467 8.17996505
10.59921357 8.21557099 5.23797499
12.95126357 7.88397912 15.75511360
10.32952904 5.88302716 15.78595491
12.60902734 5.61360467 5.23797499
10.68485129 12.89522394 14.17468840
12.90510362 12.53127467 6.70896990
10.30313730 10.52146104 6.70896990
12.54576664 10.14223990 14.18852403
10.69436405 12.90714959 11.19650641
12.90510362 12.53127467 9.65095995
10.30313730 10.52146104 9.65095995
12.52433569 10.12887386 11.19418739
10.59921357 12.82735095 8.17996505
13.00917665 12.42035620 12.70476892
10.21995840 10.59714685 12.70245609
12.60902734 10.22538476 8.17996505
10.59921357 12.82735095 5.23797499
12.93742367 12.51181250 15.77065450
10.31165088 10.53410585 15.77677962
12.60902734 10.22538476 5.23797499
7.00250249 9.19964566 17.46158765
6.32776638 9.07607989 20.77255096
5.44058212 7.56861804 20.15379432
6.37648089 9.14192213 22.58540935
5.68015708 10.65928316 20.10401666
5.44221718 7.54559631 19.08558811
5.89064601 6.64330483 20.50325066
4.42501988 7.58870516 20.48529910
6.82212909 8.24179505 22.97505171
6.93350994 10.01321180 22.93383584
5.39336944 9.22194671 22.97808950
4.66012561 10.79540561 20.41467598
6.25338773 11.52688917 20.45515624
5.71020578 10.62733639 19.02953451
7.91613757 8.93248026 17.83602918
8.66256260 8.82697639 20.26122287
--------------------------------------------------------------------------------------------------------
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 801731. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 35342. kBytes
fftplans : 58450. kBytes
grid : 171640. kBytes
one-center: 3608. kBytes
wavefun : 502691. 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 1767.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1406
Maximum index for augmentation-charges 1768 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.106
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.2447702E+05 (-0.7785199E+05)
number of electron 1767.0000000 magnetization
augmentation part 1767.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -784633.50862177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.01374531
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = 0.02068018
eigenvalues EBANDS = -6193.67691048
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24477.01638402 eV
energy without entropy = 24476.99570385 energy(sigma->0) = 24477.00949063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2439
total energy-change (2. order) :-0.2219488E+05 (-0.2115860E+05)
number of electron 1767.0000000 magnetization
augmentation part 1767.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -784633.50862177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.01374531
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.04878378
eigenvalues EBANDS = -28388.48665536
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2282.13717519 eV
energy without entropy = 2282.18595897 energy(sigma->0) = 2282.15343645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2565
total energy-change (2. order) :-0.4405881E+04 (-0.4359585E+04)
number of electron 1767.0000000 magnetization
augmentation part 1767.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -784633.50862177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.01374531
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.07230912
eigenvalues EBANDS = -32794.34428406
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2123.74397886 eV
energy without entropy = -2123.67166973 energy(sigma->0) = -2123.71987581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3150
total energy-change (2. order) :-0.4332341E+03 (-0.4325466E+03)
number of electron 1767.0000000 magnetization
augmentation part 1767.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -784633.50862177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.01374531
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.07354305
eigenvalues EBANDS = -33227.57718111
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2556.97810984 eV
energy without entropy = -2556.90456679 energy(sigma->0) = -2556.95359549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3519
total energy-change (2. order) :-0.5965884E+02 (-0.5964387E+02)
number of electron 1767.0000691 magnetization
augmentation part 360.3302576 magnetization
Broyden mixing:
rms(total) = 0.19053E+02 rms(broyden)= 0.19050E+02
rms(prec ) = 0.19865E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -784633.50862177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.01374531
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.07351540
eigenvalues EBANDS = -33287.23604836
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2616.63694943 eV
energy without entropy = -2616.56343403 energy(sigma->0) = -2616.61244429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3033
total energy-change (2. order) : 0.6125027E+03 (-0.4344568E+03)
number of electron 1767.0000555 magnetization
augmentation part 376.1562481 magnetization
Broyden mixing:
rms(total) = 0.86950E+01 rms(broyden)= 0.86851E+01
rms(prec ) = 0.90715E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7668
0.7668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -784863.90300429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8603.88318227
PAW double counting = 163938.55387586 -163040.78158228
entropy T*S EENTRO = 0.03456291
eigenvalues EBANDS = -32253.10150191
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.13425466 eV
energy without entropy = -2004.16881757 energy(sigma->0) = -2004.14577563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2997
total energy-change (2. order) : 0.1099423E+02 (-0.1172180E+03)
number of electron 1767.0000560 magnetization
augmentation part 343.4815512 magnetization
Broyden mixing:
rms(total) = 0.52215E+01 rms(broyden)= 0.52200E+01
rms(prec ) = 0.53896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1175
1.6247 0.6102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -785539.41657452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8580.48555475
PAW double counting = 174371.45226506 -173436.59147304
entropy T*S EENTRO = 0.04691582
eigenvalues EBANDS = -31580.29692568
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1993.14002484 eV
energy without entropy = -1993.18694066 energy(sigma->0) = -1993.15566345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3231
total energy-change (2. order) : 0.2808860E+02 (-0.1978471E+02)
number of electron 1767.0000556 magnetization
augmentation part 351.5789672 magnetization
Broyden mixing:
rms(total) = 0.22668E+01 rms(broyden)= 0.22658E+01
rms(prec ) = 0.23616E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2201
2.1379 0.9887 0.5339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -785488.64055327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8574.67509253
PAW double counting = 190024.91653039 -188964.55523899
entropy T*S EENTRO = 0.04708827
eigenvalues EBANDS = -31722.67455254
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1965.05142085 eV
energy without entropy = -1965.09850912 energy(sigma->0) = -1965.06711694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3150
total energy-change (2. order) :-0.4605681E+00 (-0.5063342E+01)
number of electron 1767.0000558 magnetization
augmentation part 347.3924403 magnetization
Broyden mixing:
rms(total) = 0.12663E+01 rms(broyden)= 0.12660E+01
rms(prec ) = 0.13456E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0856
2.0734 1.1584 0.5554 0.5554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -785800.93119454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8577.35563675
PAW double counting = 198735.54891849 -197539.00093692
entropy T*S EENTRO = 0.05323089
eigenvalues EBANDS = -31549.71785638
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1965.51198894 eV
energy without entropy = -1965.56521983 energy(sigma->0) = -1965.52973257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3150
total energy-change (2. order) : 0.1571552E+01 (-0.1087883E+01)
number of electron 1767.0000557 magnetization
augmentation part 345.4969766 magnetization
Broyden mixing:
rms(total) = 0.56225E+00 rms(broyden)= 0.56193E+00
rms(prec ) = 0.58334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
2.3000 1.9370 0.9725 0.5503 0.5503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -786050.81810617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8581.08024603
PAW double counting = 199252.03932517 -198008.92830573
entropy T*S EENTRO = 0.04708989
eigenvalues EBANDS = -31348.54089885
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1963.94043688 eV
energy without entropy = -1963.98752677 energy(sigma->0) = -1963.95613351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2925
total energy-change (2. order) :-0.2091140E+00 (-0.3350022E+00)
number of electron 1767.0000558 magnetization
augmentation part 344.5263254 magnetization
Broyden mixing:
rms(total) = 0.28631E+00 rms(broyden)= 0.28598E+00
rms(prec ) = 0.30609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
2.6170 1.7938 0.9923 0.5387 0.6025 0.6025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -786406.47033317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8590.49171857
PAW double counting = 201044.13194287 -199697.99085955
entropy T*S EENTRO = 0.03055687
eigenvalues EBANDS = -31105.52278924
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.14955088 eV
energy without entropy = -1964.18010775 energy(sigma->0) = -1964.15973650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3042
total energy-change (2. order) : 0.1150112E+00 (-0.6121218E-01)
number of electron 1767.0000557 magnetization
augmentation part 344.7312752 magnetization
Broyden mixing:
rms(total) = 0.14207E+00 rms(broyden)= 0.14203E+00
rms(prec ) = 0.15657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1611
2.6254 1.5725 1.0293 0.8971 0.8971 0.5531 0.5531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -786479.70791603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.49613057
PAW double counting = 201607.29667634 -200243.86489955
entropy T*S EENTRO = 0.03938009
eigenvalues EBANDS = -31050.47412389
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.03453970 eV
energy without entropy = -1964.07391978 energy(sigma->0) = -1964.04766639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3114
total energy-change (2. order) : 0.8856817E-02 (-0.3236389E-01)
number of electron 1767.0000557 magnetization
augmentation part 344.7841662 magnetization
Broyden mixing:
rms(total) = 0.71276E-01 rms(broyden)= 0.71159E-01
rms(prec ) = 0.87569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1258
2.6678 1.4995 1.4995 0.9287 0.6644 0.6644 0.5412 0.5412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -786522.07893199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.20518060
PAW double counting = 201688.88680233 -200324.73826596
entropy T*S EENTRO = 0.04436706
eigenvalues EBANDS = -31008.52504769
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.02568288 eV
energy without entropy = -1964.07004994 energy(sigma->0) = -1964.04047190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3123
total energy-change (2. order) : 0.5547327E-02 (-0.4645467E-02)
number of electron 1767.0000557 magnetization
augmentation part 344.7642296 magnetization
Broyden mixing:
rms(total) = 0.51253E-01 rms(broyden)= 0.51242E-01
rms(prec ) = 0.66460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1618
2.7482 1.7158 1.7158 0.9205 0.8329 0.8329 0.5276 0.5811 0.5811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -786561.38755733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.36000273
PAW double counting = 201728.75767741 -200361.28451117
entropy T*S EENTRO = 0.04260310
eigenvalues EBANDS = -30972.68856307
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.02013555 eV
energy without entropy = -1964.06273866 energy(sigma->0) = -1964.03433659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3051
total energy-change (2. order) : 0.1469463E-02 (-0.3619360E-02)
number of electron 1767.0000557 magnetization
augmentation part 344.7030891 magnetization
Broyden mixing:
rms(total) = 0.32234E-01 rms(broyden)= 0.32204E-01
rms(prec ) = 0.44596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1674
2.8147 2.3481 1.4654 1.0627 0.7716 0.7716 0.7737 0.5921 0.5201 0.5537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -786637.32571112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.81641333
PAW double counting = 201723.09740931 -200349.30297332
entropy T*S EENTRO = 0.04087627
eigenvalues EBANDS = -30903.52489333
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.01866609 eV
energy without entropy = -1964.05954236 energy(sigma->0) = -1964.03229151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.1241439E-02 (-0.1257477E-02)
number of electron 1767.0000557 magnetization
augmentation part 344.6546344 magnetization
Broyden mixing:
rms(total) = 0.22216E-01 rms(broyden)= 0.22201E-01
rms(prec ) = 0.32013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
2.8262 2.5393 1.3024 1.3024 0.8095 0.8095 0.7291 0.7291 0.5746 0.5339
0.4811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -786693.56382609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.07393488
PAW double counting = 201676.92810361 -200300.16161023
entropy T*S EENTRO = 0.04120483
eigenvalues EBANDS = -30850.51792731
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.01990753 eV
energy without entropy = -1964.06111236 energy(sigma->0) = -1964.03364247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3060
total energy-change (2. order) :-0.2357930E-02 (-0.5057347E-03)
number of electron 1767.0000557 magnetization
augmentation part 344.6470760 magnetization
Broyden mixing:
rms(total) = 0.14847E-01 rms(broyden)= 0.14840E-01
rms(prec ) = 0.23582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1674
2.9730 2.5420 1.4431 1.4431 0.8204 0.8204 0.8948 0.8948 0.6204 0.5435
0.5435 0.4704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -786724.19517227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.14921527
PAW double counting = 201654.05867423 -200277.06516445
entropy T*S EENTRO = 0.04168439
eigenvalues EBANDS = -30820.19171541
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.02226546 eV
energy without entropy = -1964.06394985 energy(sigma->0) = -1964.03616026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2970
total energy-change (2. order) :-0.6560151E-02 (-0.6023596E-03)
number of electron 1767.0000557 magnetization
augmentation part 344.6636704 magnetization
Broyden mixing:
rms(total) = 0.12429E-01 rms(broyden)= 0.12418E-01
rms(prec ) = 0.17258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2463
3.5870 2.6116 2.2415 1.4636 1.1115 0.8058 0.8058 0.7952 0.6300 0.6300
0.5244 0.5244 0.4712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -786772.52486010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.22465251
PAW double counting = 201647.39913276 -200270.85088825
entropy T*S EENTRO = 0.04191902
eigenvalues EBANDS = -30771.49899433
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.02882561 eV
energy without entropy = -1964.07074463 energy(sigma->0) = -1964.04279862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2763
total energy-change (2. order) :-0.6022876E-02 (-0.3109321E-03)
number of electron 1767.0000557 magnetization
augmentation part 344.6684744 magnetization
Broyden mixing:
rms(total) = 0.77819E-02 rms(broyden)= 0.77755E-02
rms(prec ) = 0.10332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3190
4.7879 2.8095 2.2248 1.4736 1.0177 1.0177 0.8335 0.8335 0.6688 0.6688
0.5710 0.5506 0.5506 0.4577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -786813.04789725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.25759420
PAW double counting = 201635.97803184 -200260.07905526
entropy T*S EENTRO = 0.04160666
eigenvalues EBANDS = -30730.36534146
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.03484849 eV
energy without entropy = -1964.07645515 energy(sigma->0) = -1964.04871737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2853
total energy-change (2. order) :-0.2250134E-02 (-0.1453998E-03)
number of electron 1767.0000557 magnetization
augmentation part 344.6619757 magnetization
Broyden mixing:
rms(total) = 0.41121E-02 rms(broyden)= 0.41069E-02
rms(prec ) = 0.61186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3292
5.3076 2.8081 2.1968 1.4028 1.1657 1.1657 0.8137 0.8137 0.8645 0.6293
0.6293 0.5749 0.5749 0.5320 0.4584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -786830.37896438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.24196000
PAW double counting = 201623.38029183 -200247.90181947
entropy T*S EENTRO = 0.04143029
eigenvalues EBANDS = -30712.60020966
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.03709862 eV
energy without entropy = -1964.07852891 energy(sigma->0) = -1964.05090872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2817
total energy-change (2. order) :-0.1835825E-02 (-0.3319376E-04)
number of electron 1767.0000557 magnetization
augmentation part 344.6632924 magnetization
Broyden mixing:
rms(total) = 0.36247E-02 rms(broyden)= 0.36236E-02
rms(prec ) = 0.51622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3397
5.6183 2.8279 2.2124 1.5578 1.5578 1.0015 1.0015 0.8228 0.8228 0.6248
0.6248 0.6114 0.6114 0.5418 0.5418 0.4572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -786837.14079618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.23108935
PAW double counting = 201626.15845616 -200250.82446737
entropy T*S EENTRO = 0.04146284
eigenvalues EBANDS = -30705.68489202
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.03893444 eV
energy without entropy = -1964.08039729 energy(sigma->0) = -1964.05275539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2439
total energy-change (2. order) :-0.2217717E-02 (-0.1670103E-04)
number of electron 1767.0000557 magnetization
augmentation part 344.6642566 magnetization
Broyden mixing:
rms(total) = 0.20879E-02 rms(broyden)= 0.20869E-02
rms(prec ) = 0.33988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3886
6.1968 2.8700 2.4919 1.8898 1.5112 1.1083 1.1083 0.8330 0.8330 0.7126
0.7126 0.6085 0.6085 0.5944 0.5358 0.5358 0.4564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -786841.82389398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.21771293
PAW double counting = 201630.22209815 -200255.13360656
entropy T*S EENTRO = 0.04154026
eigenvalues EBANDS = -30700.74521573
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.04115216 eV
energy without entropy = -1964.08269242 energy(sigma->0) = -1964.05499891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) :-0.2202915E-02 (-0.1530681E-04)
number of electron 1767.0000557 magnetization
augmentation part 344.6637530 magnetization
Broyden mixing:
rms(total) = 0.18145E-02 rms(broyden)= 0.18134E-02
rms(prec ) = 0.25677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4074
6.5847 3.0219 2.7005 2.0669 1.3309 1.3309 1.0862 0.8296 0.8296 0.8900
0.6639 0.6639 0.6230 0.6230 0.5553 0.5553 0.5226 0.4557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -786846.21838754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.21496757
PAW double counting = 201634.25899175 -200259.27808387
entropy T*S EENTRO = 0.04156254
eigenvalues EBANDS = -30696.24261830
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.04335508 eV
energy without entropy = -1964.08491762 energy(sigma->0) = -1964.05720926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2070
total energy-change (2. order) :-0.1329890E-02 (-0.6183052E-05)
number of electron 1767.0000557 magnetization
augmentation part 344.6623582 magnetization
Broyden mixing:
rms(total) = 0.14575E-02 rms(broyden)= 0.14571E-02
rms(prec ) = 0.19321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4127
6.8446 3.1823 2.7813 2.1681 1.3778 1.3778 1.0131 1.0131 0.8407 0.8407
0.7722 0.7722 0.6090 0.6090 0.5970 0.4554 0.5423 0.5423 0.5029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -786848.02858125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.21426328
PAW double counting = 201634.89448601 -200259.86633403
entropy T*S EENTRO = 0.04154184
eigenvalues EBANDS = -30694.48027359
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.04468497 eV
energy without entropy = -1964.08622680 energy(sigma->0) = -1964.05853225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2025
total energy-change (2. order) :-0.9189638E-03 (-0.4410590E-05)
number of electron 1767.0000557 magnetization
augmentation part 344.6622207 magnetization
Broyden mixing:
rms(total) = 0.85249E-03 rms(broyden)= 0.85200E-03
rms(prec ) = 0.12119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4468
7.1175 3.6561 2.7961 2.2865 1.4089 1.4089 1.3421 1.1094 0.8316 0.8316
0.9348 0.6779 0.6779 0.6002 0.6002 0.6107 0.5481 0.5481 0.4558 0.4943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -786849.12295201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.21383471
PAW double counting = 201634.74477863 -200259.61862956
entropy T*S EENTRO = 0.04152053
eigenvalues EBANDS = -30693.48436901
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.04560393 eV
energy without entropy = -1964.08712446 energy(sigma->0) = -1964.05944411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2043
total energy-change (2. order) :-0.8255151E-03 (-0.5322559E-05)
number of electron 1767.0000557 magnetization
augmentation part 344.6624732 magnetization
Broyden mixing:
rms(total) = 0.72676E-03 rms(broyden)= 0.72623E-03
rms(prec ) = 0.90020E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4972
7.4262 4.6448 2.6610 2.5547 1.6563 1.5219 1.2778 1.2232 0.8391 0.8391
0.7729 0.7729 0.7479 0.6960 0.6022 0.6022 0.5867 0.5360 0.5360 0.4556
0.4892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -786849.98491124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.21262894
PAW double counting = 201633.81863381 -200258.61889324
entropy T*S EENTRO = 0.04150103
eigenvalues EBANDS = -30692.69560151
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.04642945 eV
energy without entropy = -1964.08793048 energy(sigma->0) = -1964.06026312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3738859E-03 (-0.2031173E-05)
number of electron 1767.0000557 magnetization
augmentation part 344.6623495 magnetization
Broyden mixing:
rms(total) = 0.54627E-03 rms(broyden)= 0.54617E-03
rms(prec ) = 0.64203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5363
7.8290 5.3614 2.6961 2.6961 2.0755 1.3476 1.2010 1.2010 0.8430 0.8430
0.8668 0.8668 0.8425 0.6736 0.6736 0.6024 0.6024 0.5571 0.5571 0.5323
0.4557 0.4749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -786850.33873054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.21196501
PAW double counting = 201632.64786207 -200257.43958276
entropy T*S EENTRO = 0.04150165
eigenvalues EBANDS = -30692.35003153
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.04680333 eV
energy without entropy = -1964.08830498 energy(sigma->0) = -1964.06063721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) :-0.1576586E-03 (-0.1053714E-05)
number of electron 1767.0000557 magnetization
augmentation part 344.6627053 magnetization
Broyden mixing:
rms(total) = 0.28588E-03 rms(broyden)= 0.28566E-03
rms(prec ) = 0.35328E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5356
8.0871 5.6142 2.7033 2.7033 2.1758 1.2907 1.2907 1.1902 1.1902 0.8361
0.8361 0.8517 0.8517 0.6902 0.6902 0.5987 0.5987 0.5884 0.5446 0.5446
0.5123 0.4559 0.4749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -786850.57978980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.21340965
PAW double counting = 201632.71513362 -200257.49163071
entropy T*S EENTRO = 0.04151386
eigenvalues EBANDS = -30692.12581038
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.04696099 eV
energy without entropy = -1964.08847485 energy(sigma->0) = -1964.06079894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1557
total energy-change (2. order) :-0.5921454E-04 (-0.3803917E-06)
number of electron 1767.0000557 magnetization
augmentation part 344.6627719 magnetization
Broyden mixing:
rms(total) = 0.16161E-03 rms(broyden)= 0.16146E-03
rms(prec ) = 0.22376E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5577
8.3689 5.8381 2.8373 2.8373 2.2436 1.4438 1.4438 1.2152 1.2152 0.8407
0.8407 0.8590 0.8590 0.8801 0.6762 0.6762 0.5936 0.5936 0.5948 0.5487
0.5487 0.5077 0.4554 0.4666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -786850.71120817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.21384180
PAW double counting = 201632.67460078 -200257.46151441
entropy T*S EENTRO = 0.04152233
eigenvalues EBANDS = -30691.98447531
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.04702020 eV
energy without entropy = -1964.08854254 energy(sigma->0) = -1964.06086098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1566
total energy-change (2. order) :-0.5422675E-04 (-0.5808790E-06)
number of electron 1767.0000557 magnetization
augmentation part 344.6627235 magnetization
Broyden mixing:
rms(total) = 0.18932E-03 rms(broyden)= 0.18924E-03
rms(prec ) = 0.22209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5655
8.5847 6.0348 3.1315 2.7627 2.2947 1.6529 1.6529 1.1114 1.1114 1.0409
0.8316 0.8316 0.8923 0.8923 0.6894 0.6894 0.5949 0.5949 0.6208 0.6208
0.5412 0.5412 0.5051 0.4556 0.4582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -786850.87476983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.21429262
PAW double counting = 201632.54334860 -200257.33519966
entropy T*S EENTRO = 0.04152715
eigenvalues EBANDS = -30691.81648607
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.04707443 eV
energy without entropy = -1964.08860158 energy(sigma->0) = -1964.06091681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1494
total energy-change (2. order) :-0.1903498E-04 (-0.1782845E-06)
number of electron 1767.0000557 magnetization
augmentation part 344.6626735 magnetization
Broyden mixing:
rms(total) = 0.15007E-03 rms(broyden)= 0.15005E-03
rms(prec ) = 0.17391E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5739
8.7236 6.1521 3.3446 2.7899 2.3840 1.9767 1.4438 1.2251 1.0521 1.0521
0.8317 0.8317 0.9379 0.9379 0.8991 0.7208 0.6759 0.6759 0.5949 0.5949
0.5833 0.5444 0.5444 0.4928 0.4565 0.4550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -786850.94744116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.21401928
PAW double counting = 201632.57496836 -200257.37207004
entropy T*S EENTRO = 0.04152487
eigenvalues EBANDS = -30691.73830754
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.04709347 eV
energy without entropy = -1964.08861834 energy(sigma->0) = -1964.06093509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.9349809E-05 (-0.1294942E-06)
number of electron 1767.0000557 magnetization
augmentation part 344.6626735 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 623991.35783529
-Hartree energ DENC = -786851.00059607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.21374948
PAW double counting = 201632.58400141 -200257.38512784
entropy T*S EENTRO = 0.04151909
eigenvalues EBANDS = -30691.68086165
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.04710282 eV
energy without entropy = -1964.08862191 energy(sigma->0) = -1964.06094251
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0397 0.7215 0.9892 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
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6 -81.6248 7 -81.5731 8 -81.4757 9 -81.7114 10 -81.2423
11 -81.6152 12 -81.2584 13 -81.3143 14 -81.6472 15 -81.5724
16 -81.5119 17 -81.7062 18 -81.2425 19 -81.5883 20 -81.2687
21 -81.3087 22 -81.6417 23 -81.5720 24 -81.4422 25 -81.6995
26 -81.2419 27 -81.6013 28 -81.2611 29 -81.3115 30 -81.6471
31 -81.5732 32 -81.4921 33 -81.6137 34 -81.2471 35 -81.5993
36 -81.3343 37 -81.3128 38 -81.7736 39 -81.5732 40 -81.2490
41 -81.4378 42 -81.2423 43 -81.6174 44 -81.2601 45 -81.3230
46 -81.6404 47 -81.5745 48 -81.4901 49 -81.6929 50 -81.2419
51 -81.5945 52 -81.2772 53 -81.3094 54 -81.6486 55 -81.5717
56 -81.4334 57 -81.3673 58 -81.2418 59 -81.6313 60 -81.2742
61 -81.3268 62 -81.6675 63 -81.5727 64 -81.5449 65 -81.5744
66 -81.2417 67 -81.6007 68 -81.2636 69 -81.3163 70 -81.6176
71 -81.5724 72 -81.4647 73 -75.3875 74 -74.7651 75 -74.7567
76 -75.3999 77 -75.0432 78 -74.1961 79 -74.3018 80 -75.0771
81 -74.4854 82 -74.6136 83 -74.6230 84 -74.4802 85 -73.9346
86 -74.7263 87 -74.6909 88 -73.9345 89 -75.4287 90 -74.7642
91 -74.7567 92 -75.3396 93 -75.0678 94 -74.1709 95 -74.3002
96 -75.0497 97 -74.4802 98 -74.6138 99 -74.6185 100 -74.4820
101 -73.9341 102 -74.6751 103 -74.7342 104 -73.9354 105 -75.4018
106 -74.7675 107 -74.7549 108 -75.4141 109 -75.0775 110 -74.1969
111 -74.2853 112 -75.0784 113 -74.4796 114 -74.6250 115 -74.5992
116 -74.4834 117 -73.9338 118 -74.5842 119 -74.7218 120 -73.9353
121 -75.4063 122 -74.7637 123 -74.7562 124 -75.4057 125 -75.0636
126 -74.1811 127 -74.2883 128 -75.0640 129 -74.4796 130 -74.6071
131 -74.5992 132 -74.4791 133 -73.9348 134 -74.7030 135 -74.7058
136 -73.9334 137 -74.9651 138 -74.7659 139 -74.7552 140 -75.3889
141 -74.9591 142 -74.2440 143 -74.2834 144 -75.0790 145 -74.4993
146 -74.6299 147 -74.6020 148 -74.4846 149 -73.9347 150 -74.4892
151 -74.6532 152 -73.9323 153 -75.3978 154 -74.7651 155 -74.7573
156 -74.9650 157 -75.0793 158 -74.1760 159 -74.3601 160 -74.9537
161 -74.4836 162 -74.5892 163 -74.6135 164 -74.5005 165 -73.9347
166 -74.6395 167 -74.5246 168 -73.9328 169 -75.3953 170 -74.7647
171 -74.7557 172 -75.3789 173 -75.0776 174 -74.1960 175 -74.2903
176 -75.0384 177 -74.4809 178 -74.6320 179 -74.6018 180 -74.4842
181 -73.9319 182 -74.6986 183 -74.7096 184 -73.9344 185 -75.3995
186 -74.7639 187 -74.7577 188 -75.4030 189 -75.0763 190 -74.1982
191 -74.3257 192 -75.0804 193 -74.4868 194 -74.6268 195 -74.6217
196 -74.4823 197 -73.9310 198 -74.7457 199 -74.5457 200 -73.9320
201 -75.3232 202 -74.7647 203 -74.7546 204 -75.4130 205 -75.0401
206 -74.1797 207 -74.3031 208 -75.0584 209 -74.4824 210 -74.6100
211 -74.5991 212 -74.4808 213 -73.9333 214 -74.7206 215 -74.5101
216 -73.9329 217 -74.4925 218 -88.5957 219 -52.9349 220 -53.0030
221 -52.8799 222 -36.7776 223 -36.8465 224 -37.1778 225 -37.0200
226 -36.9283 227 -37.3357 228 -37.1055 229 -36.7407 230 -36.5988
231 -38.1681 232 -94.3537
E-fermi : -0.3677 XC(G=0): -6.4420 alpha+bet : -6.7684
k-point 1 : 0.0000 0.0000 0.0000
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-0.000 -0.001 -0.000 -0.000 -0.000 -0.002 -0.000 -0.001 -0.002 0.011 0.002 0.014 -1.140 0.002 -0.006 -0.001
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 3521.28570 3521.28570 3521.28570
Ewald 704510.58753704319.75966************ 70.18668 -60.88816 9.11784
Hartree752421.33782752302.76773************ -4.64653 -27.58088 -31.95717
E(xc) -9017.96370 -9018.83905 -9028.99239 -0.00807 -0.21458 0.19579
Local ************************************ -65.22628 88.66041 21.81926
n-local -5686.51269 -5678.32783 -5563.71266 11.55584 5.97975 -3.94046
augment 5280.20552 5280.13677 5157.16283 0.81990 -1.85982 1.32548
Kinetic 32349.74449 32384.37117 31931.90366 -7.15825 -5.46364 4.34782
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -86.5949302 -83.2893697 -117.7573465 5.5232779 -1.3669282 0.9085650
in kB -29.2639630 -28.1468791 -39.7950159 1.8665412 -0.4619409 0.3070412
external PRESSURE = -32.4019527 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4741.00
direct lattice vectors reciprocal lattice vectors
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.114E+01 0.319E+01 -.328E+04 -.118E+01 -.319E+01 0.328E+04 0.449E-01 -.158E-01 -.228E+01 0.643E-04 0.603E-06 0.570E-03
0.283E+01 0.291E+01 0.318E+04 -.283E+01 -.290E+01 -.319E+04 0.448E-03 0.113E-01 0.129E+01 -.487E-04 0.163E-04 -.228E-03
0.942E+01 -.804E+01 -.607E+03 -.934E+01 0.793E+01 0.609E+03 -.825E-01 0.103E+00 -.236E+01 0.464E-04 0.488E-04 -.366E-03
0.246E+01 0.176E+01 0.708E+03 -.222E+01 -.198E+01 -.710E+03 -.359E-01 0.428E-01 0.283E+00 0.155E-03 0.124E-03 -.734E-04
0.151E+01 -.502E+00 0.186E+04 -.163E+01 0.618E+00 -.186E+04 0.454E-01 -.459E-01 -.728E+00 0.531E-04 0.121E-03 0.131E-03
0.134E+02 0.618E+01 -.174E+04 -.130E+02 -.638E+01 0.174E+04 -.300E+00 0.189E+00 0.205E+01 0.126E-03 0.154E-03 -.312E-03
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0.486E+01 -.653E+01 0.429E+04 -.485E+01 0.653E+01 -.427E+04 -.132E-01 0.129E-01 -.769E+01 -.236E-03 0.238E-03 0.330E-03
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0.696E+02 0.164E+02 -.171E+03 -.763E+02 -.162E+02 0.173E+03 0.556E+01 -.172E-01 -.174E+01 0.153E-05 -.294E-04 -.812E-04
-.238E+02 0.497E+02 -.390E+02 0.265E+02 -.551E+02 0.415E+02 -.240E+01 0.479E+01 -.207E+01 0.275E-05 0.824E-05 -.199E-03
-.296E+02 -.486E+02 -.387E+02 0.327E+02 0.531E+02 0.406E+02 -.283E+01 -.440E+01 -.179E+01 -.364E-06 -.163E-05 -.197E-03
0.570E+02 -.521E+01 -.386E+02 -.638E+02 0.574E+01 0.414E+02 0.545E+01 -.457E+00 -.228E+01 0.369E-04 0.586E-05 -.198E-03
0.671E+02 -.265E+02 -.173E+03 -.734E+02 0.274E+02 0.175E+03 0.543E+01 -.827E+00 -.157E+01 0.880E-05 0.328E-04 -.768E-04
-.219E+02 -.663E+02 -.173E+03 0.248E+02 0.707E+02 0.175E+03 -.283E+01 -.433E+01 -.168E+01 -.974E-05 0.124E-04 -.734E-04
0.142E+02 -.244E+02 -.192E+03 -.139E+02 0.243E+02 0.185E+03 -.228E+00 0.206E+00 0.593E+01 -.117E-04 0.253E-04 0.527E-04
-.820E+02 0.212E+02 -.330E+03 0.865E+02 -.226E+02 0.332E+03 -.607E+01 0.178E+01 -.263E+01 0.249E-05 -.939E-06 0.896E-04
-.218E+03 0.263E+02 -.120E+04 0.221E+03 -.266E+02 0.120E+04 -.519E+01 0.561E+00 0.638E+00 0.120E-03 -.507E-04 -.298E-03
-----------------------------------------------------------------------------------------------
-.224E+02 -.283E+01 0.127E+03 0.168E-11 0.618E-12 -.182E-10 0.224E+02 0.282E+01 -.127E+03 -.127E-03 0.488E-04 0.143E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.07863 2.29957 14.57953 -0.000890 -0.012396 -0.006257
2.38056 4.60870 6.70897 -0.005476 0.021212 -2.354320
0.11112 2.26609 11.34684 -0.001345 -0.001304 0.004940
2.38056 4.60870 9.65096 0.203134 -0.175976 -0.849445
0.07467 2.30281 8.17997 -0.078283 0.070164 1.420004
2.43046 4.58567 12.51875 0.010900 -0.010578 0.005735
0.07467 2.30281 5.23797 0.005328 -0.006361 3.263275
2.40092 4.60857 15.38844 0.020207 -0.015491 -0.030780
0.09457 6.89202 14.55405 0.019021 -0.029894 -0.046205
2.38056 9.22048 6.70897 -0.013548 -0.005663 -2.354001
0.11334 6.88060 11.34453 0.001047 -0.006926 -0.008243
2.38056 9.22048 9.65096 0.203401 -0.236870 -0.917841
0.07467 6.91459 8.17997 -0.069601 0.084916 1.410714
2.42174 9.17773 12.52027 0.013657 -0.000229 -0.024493
0.07467 6.91459 5.23797 -0.001588 -0.001441 3.263027
2.38372 9.21921 15.39154 0.021836 -0.000912 -0.024367
0.07746 11.52174 14.56369 -0.000356 0.041129 -0.009249
2.38056 13.83226 6.70897 -0.012985 0.012637 -2.356535
0.10654 11.48772 11.35019 -0.002943 0.007561 -0.011294
2.38056 13.83226 9.65096 0.206140 -0.209144 -0.958563
0.07467 11.52637 8.17997 -0.071441 0.094575 1.450211
2.40527 13.80619 12.51263 0.004716 0.010215 -0.003288
0.07467 11.52637 5.23797 0.005280 0.008955 3.263839
2.37810 13.83239 15.39021 0.009248 0.015931 -0.007022
4.69056 2.29519 14.56034 0.015345 -0.017957 -0.002730
6.99234 4.60870 6.70897 -0.005782 0.009089 -2.355524
4.72044 2.27372 11.34552 0.005579 -0.009949 0.020398
6.99234 4.60870 9.65096 0.182406 -0.212480 -0.913526
4.68645 2.30281 8.17997 -0.078428 0.066647 1.423603
7.02917 4.57132 12.51994 -0.003121 -0.004988 0.003902
4.68645 2.30281 5.23797 -0.008336 -0.010923 3.264624
7.00340 4.60052 15.39179 0.006507 -0.000941 0.010583
4.73428 6.94943 14.59480 0.034930 -0.001256 -0.017813
6.99234 9.22048 6.70897 -0.005234 0.005891 -2.390382
4.74426 6.89547 11.36030 0.008179 0.001558 0.008537
6.99234 9.22048 9.65096 0.230732 -0.230533 -0.309901
4.68645 6.91459 8.17997 -0.125121 0.048275 1.486804
7.03146 9.18004 12.61452 0.009316 0.013793 0.017120
4.68645 6.91459 5.23797 0.002074 -0.002779 3.270609
6.98373 9.23678 15.62586 -0.059246 0.086592 -0.284790
4.63853 11.57080 14.48975 0.030225 0.005532 -0.000757
6.99234 13.83226 6.70897 0.004148 0.014734 -2.354929
4.73031 11.48159 11.33316 0.001306 0.004455 -0.011957
6.99234 13.83226 9.65096 0.239290 -0.196335 -0.910621
4.68645 11.52637 8.17997 -0.136245 0.135541 1.337888
7.02807 13.79827 12.51903 0.044668 -0.033260 0.013057
4.68645 11.52637 5.23797 -0.007464 0.010295 3.261407
6.99010 13.82684 15.39143 0.041795 -0.030735 0.004259
9.30883 2.29225 14.56342 -0.008396 -0.018234 0.001991
11.60412 4.60870 6.70897 -0.014800 0.009215 -2.359886
9.33545 2.26334 11.34885 -0.005459 -0.009317 0.000805
11.60412 4.60870 9.65096 0.226113 -0.234866 -0.948532
9.29823 2.30281 8.17997 -0.090700 0.076330 1.443895
11.65170 4.56185 12.51434 -0.006565 -0.006222 -0.009858
9.29823 2.30281 5.23797 0.004296 -0.001025 3.263877
11.60921 4.60195 15.39164 -0.004802 -0.017275 -0.003071
9.34793 6.87308 14.49782 -0.027548 -0.036819 -0.016781
11.60412 9.22048 6.70897 -0.011665 0.008733 -2.366964
9.33204 6.88417 11.33066 -0.006455 0.001488 -0.001500
11.60412 9.22048 9.65096 0.220047 -0.181755 -0.874573
9.29823 6.91459 8.17997 -0.069625 0.055150 1.319880
11.64513 9.18411 12.52767 -0.026922 0.035084 -0.035992
9.29823 6.91459 5.23797 -0.001538 -0.000314 3.249115
11.62308 9.19865 15.40943 -0.348775 0.366489 -0.208315
9.25141 11.49267 14.56601 0.219467 -0.183414 0.229925
11.60412 13.83226 6.70897 -0.024252 0.007797 -2.356682
9.32108 11.46673 11.35377 -0.030426 0.027518 0.064027
11.60412 13.83226 9.65096 0.189128 -0.215523 -0.832664
9.29823 11.52637 8.17997 -0.053932 0.139827 1.453474
11.62983 13.78283 12.51986 -0.013710 -0.006661 0.013119
9.29823 11.52637 5.23797 0.007515 0.001025 3.259958
11.60175 13.81678 15.38879 -0.044276 -0.019482 -0.005353
1.46608 3.67082 14.18333 0.002331 0.004544 0.007383
3.68154 3.30771 6.70897 2.308291 -2.323851 -0.856991
1.07958 1.29790 6.70897 -2.303905 2.302307 -0.854844
3.31266 0.92134 14.16772 -0.006266 -0.006030 0.012017
1.47885 3.68922 11.20217 0.001988 0.000017 -0.003139
3.68154 3.30771 9.65096 1.682185 -1.694876 0.058974
1.07958 1.29790 9.65096 -1.828001 1.828839 0.276061
3.29702 0.90812 11.19262 -0.006802 -0.005770 -0.000621
1.37565 3.60379 8.17997 1.806600 1.819225 0.152804
3.79312 3.20394 12.70236 -0.006659 0.002787 -0.001747
0.99792 1.38020 12.69612 -0.004435 0.003935 -0.001775
3.38547 1.00182 8.17997 -1.809887 -1.800645 0.144020
1.37565 3.60379 5.23797 -0.348028 -0.342824 -0.224734
3.70686 3.27274 15.76963 -0.014363 0.018624 0.014375
1.06204 1.31563 15.78682 0.004404 -0.002626 0.003926
3.38547 1.00182 5.23797 0.352194 0.349557 -0.226874
1.46274 8.27894 14.17661 -0.011610 -0.007897 0.008794
3.68154 7.91949 6.70897 2.309770 -2.314537 -0.858030
1.07958 5.90968 6.70897 -2.302371 2.303688 -0.853904
3.32336 5.52905 14.17654 -0.016804 -0.009025 0.016413
1.47652 8.29561 11.19195 0.004969 0.002383 0.007088
3.68154 7.91949 9.65096 1.710609 -1.656469 0.047218
1.07958 5.90968 9.65096 -1.792319 1.797075 0.270090
3.30645 5.51906 11.19587 -0.004997 -0.000462 -0.001513
1.37565 8.21557 8.17997 1.794512 1.797367 0.138577
3.79246 7.81709 12.70816 -0.012444 0.004602 0.002533
1.00173 5.99423 12.70077 -0.011549 0.011586 0.015540
3.38547 5.61360 8.17997 -1.806002 -1.796792 0.145049
1.37565 8.21557 5.23797 -0.346300 -0.352794 -0.224310
3.68382 7.90060 15.78925 -0.014341 0.020553 0.032742
1.07241 5.91203 15.77249 -0.012265 0.015790 0.000968
3.38547 5.61360 5.23797 0.351782 0.353356 -0.225881
1.45485 12.90059 14.16719 -0.011678 -0.017688 0.005234
3.68154 12.53127 6.70897 2.317757 -2.317985 -0.848192
1.07958 10.52146 6.70897 -2.300464 2.310202 -0.857668
3.27457 10.14933 14.15274 -0.011345 -0.005542 0.009053
1.46936 12.91613 11.19304 -0.002600 -0.004393 -0.003800
3.68154 12.53127 9.65096 1.692876 -1.694301 0.033903
1.07958 10.52146 9.65096 -1.803757 1.813810 0.277958
3.30087 10.12433 11.19485 -0.007322 -0.003825 0.007723
1.37565 12.82735 8.17997 1.804278 1.812088 0.141828
3.78043 12.43171 12.67183 -0.003239 -0.002483 -0.002492
0.99063 10.59835 12.69098 -0.001208 -0.005380 0.009323
3.38547 10.22538 8.17997 -1.785179 -1.795284 0.148189
1.37565 12.82735 5.23797 -0.347117 -0.350247 -0.226282
3.66879 12.54043 15.77852 -0.004579 0.000581 0.017902
1.06546 10.53434 15.77347 -0.004699 -0.007861 0.024177
3.38547 10.22538 5.23797 0.354513 0.341540 -0.230258
6.07167 3.66487 14.17902 0.004257 0.006916 0.005218
8.29332 3.30771 6.70897 2.313144 -2.322679 -0.857719
5.69136 1.29790 6.70897 -2.311414 2.301274 -0.855142
7.92928 0.91852 14.17934 0.003893 0.013108 -0.001037
6.08397 3.68742 11.19229 0.004038 0.006426 -0.001567
8.29332 3.30771 9.65096 1.693437 -1.694437 0.049565
5.69136 1.29790 9.65096 -1.818106 1.802221 0.270635
7.91657 0.90045 11.19260 -0.001412 0.002922 -0.003714
5.98743 3.60379 8.17997 1.807005 1.813982 0.141293
8.39783 3.19326 12.69196 0.004783 -0.000072 -0.001826
5.61174 1.38639 12.69087 -0.000130 0.003326 -0.013108
7.99725 1.00182 8.17997 -1.805725 -1.801366 0.137152
5.98743 3.60379 5.23797 -0.340015 -0.343631 -0.223066
8.31884 3.27082 15.77115 -0.000658 0.001109 -0.000861
5.67608 1.31070 15.77375 -0.015876 0.018235 0.002197
7.99725 1.00182 5.23797 0.349033 0.346485 -0.221376
6.06427 8.27153 14.27260 -0.057498 -0.036764 -0.015542
8.29332 7.91949 6.70897 2.314113 -2.312984 -0.839399
5.69136 5.90968 6.70897 -2.311389 2.303573 -0.854946
7.93871 5.48544 14.15529 0.008489 0.011049 0.005596
6.09771 8.30821 11.23496 -0.007719 -0.005658 -0.003040
8.29332 7.91949 9.65096 1.675395 -1.666494 0.111019
5.69136 5.90968 9.65096 -1.783474 1.836141 0.293215
7.91219 5.51329 11.19535 -0.000210 0.001541 0.000198
5.98743 8.21557 8.17997 1.857124 1.855484 0.207823
8.40684 7.80608 12.70010 0.011346 -0.006614 -0.001555
5.61799 5.99274 12.70451 -0.002925 -0.001816 0.001302
7.99725 5.61360 8.17997 -1.787725 -1.774305 0.150798
5.98743 8.21557 5.23797 -0.339348 -0.349407 -0.220314
8.38869 7.83917 15.60220 0.059287 0.002044 0.001890
5.68412 5.89207 15.79050 -0.006546 -0.001859 0.004274
7.99725 5.61360 5.23797 0.350360 0.353007 -0.222538
6.06139 12.93550 14.15301 -0.019425 -0.006480 -0.003352
8.29332 12.53127 6.70897 2.316458 -2.312067 -0.854316
5.69136 10.52146 6.70897 -2.309887 2.311468 -0.842120
7.93820 10.14690 14.26427 -0.041461 -0.043841 -0.027989
6.08894 12.91182 11.19583 -0.009735 -0.000102 -0.008538
8.29332 12.53127 9.65096 1.664581 -1.719736 0.042479
5.69136 10.52146 9.65096 -1.794972 1.796656 0.344631
7.90491 10.11599 11.23588 -0.013864 -0.017597 -0.000975
5.98743 12.82735 8.17997 1.796205 1.785702 0.148466
8.39719 12.42072 12.70922 -0.002416 0.003172 -0.014206
5.60275 10.60825 12.69480 -0.007149 0.001576 -0.005593
7.99725 10.22538 8.17997 -1.851277 -1.853596 0.209056
5.98743 12.82735 5.23797 -0.341987 -0.354495 -0.228263
8.31141 12.52698 15.77697 -0.076774 0.075967 0.019835
5.60934 10.59458 15.60541 -0.045905 0.007958 -0.005068
7.99725 10.22538 5.23797 0.347155 0.339171 -0.216274
10.68672 3.66502 14.16837 0.007138 0.010183 0.007651
12.90510 3.30771 6.70897 2.326895 -2.326782 -0.851112
10.30314 1.29790 6.70897 -2.301582 2.298393 -0.856302
12.54114 0.91500 14.18386 0.008834 0.004909 -0.000944
10.70598 3.67891 11.19271 0.003097 0.002312 0.003219
12.90510 3.30771 9.65096 1.720182 -1.716378 0.053405
10.30314 1.29790 9.65096 -1.794540 1.789225 0.266825
12.52465 0.89927 11.20167 0.006463 0.004821 -0.005871
10.59921 3.60379 8.17997 1.803825 1.823549 0.151147
13.01600 3.19721 12.70236 -0.000426 0.003884 0.004589
10.21798 1.37604 12.70185 -0.000081 0.006434 -0.005229
12.60903 1.00182 8.17997 -1.812682 -1.799674 0.147934
10.59921 3.60379 5.23797 -0.352483 -0.344206 -0.218971
12.93724 3.27463 15.78397 -0.003473 0.009614 0.004751
10.29426 1.30877 15.77282 -0.002401 0.011414 -0.008797
12.60903 1.00182 5.23797 0.345572 0.349971 -0.222491
10.73353 8.27355 14.16097 0.063630 0.024522 0.040196
12.90510 7.91949 6.70897 2.325796 -2.315141 -0.853471
10.30314 5.90968 6.70897 -2.307876 2.309296 -0.840301
12.54710 5.52139 14.16604 0.013041 0.014531 0.010592
10.70116 8.30273 11.19879 0.005219 0.002418 0.008311
12.90510 7.91949 9.65096 1.701533 -1.699631 0.070922
10.30314 5.90968 9.65096 -1.821361 1.830555 0.286917
12.53381 5.50754 11.19252 0.002828 0.001037 0.002503
10.59921 8.21557 8.17997 1.780719 1.794096 0.161638
13.02086 7.81452 12.68942 0.003557 -0.002807 0.007970
10.23251 5.98166 12.66103 0.002910 0.005217 0.001893
12.60903 5.61360 8.17997 -1.817388 -1.798871 0.153277
10.59921 8.21557 5.23797 -0.355242 -0.353679 -0.219466
12.95126 7.88398 15.75511 0.007303 -0.003233 0.115278
10.32953 5.88303 15.78595 0.006066 0.015909 0.001187
12.60903 5.61360 5.23797 0.346198 0.352008 -0.219866
10.68485 12.89522 14.17469 0.033716 0.045948 -0.013756
12.90510 12.53127 6.70897 2.323960 -2.310460 -0.859522
10.30314 10.52146 6.70897 -2.303594 2.311126 -0.850396
12.54577 10.14224 14.18852 -0.015683 -0.075743 0.038719
10.69436 12.90715 11.19651 0.009516 0.008551 -0.004804
12.90510 12.53127 9.65096 1.679955 -1.672580 0.035982
10.30314 10.52146 9.65096 -1.844413 1.791466 0.306877
12.52434 10.12887 11.19419 -0.000902 -0.007999 0.009317
10.59921 12.82735 8.17997 1.787469 1.797969 0.141547
13.00918 12.42036 12.70477 0.009834 -0.010744 0.005179
10.21996 10.59715 12.70246 0.018687 -0.016210 -0.029802
12.60903 10.22538 8.17997 -1.822144 -1.817891 0.148484
10.59921 12.82735 5.23797 -0.354414 -0.351761 -0.219889
12.93742 12.51181 15.77065 0.033332 -0.028453 -0.004968
10.31165 10.53411 15.77678 0.103228 -0.150084 -0.142229
12.60903 10.22538 5.23797 0.344997 0.340100 -0.218167
7.00250 9.19965 17.46159 1.614697 -0.412162 0.644350
6.32777 9.07608 20.77255 1.764209 -0.362030 -0.753504
5.44058 7.56862 20.15379 0.944628 0.088574 0.218237
6.37648 9.14192 22.58541 0.910708 0.213200 0.214570
5.68016 10.65928 20.10402 0.781368 0.255229 -0.010455
5.44222 7.54560 19.08559 -0.001215 0.004150 -1.103323
5.89065 6.64330 20.50325 0.228418 -0.300969 0.223969
4.42502 7.58871 20.48530 -1.094054 0.090782 0.412058
6.82213 8.24180 22.97505 0.379106 -0.532944 0.419061
6.93351 10.01321 22.93384 0.247749 0.125371 0.112183
5.39337 9.22195 22.97809 -1.367234 0.071371 0.486882
4.66013 10.79541 20.41468 -0.885961 0.026432 0.322629
6.25339 11.52689 20.45516 0.087319 0.006753 0.009652
5.71021 10.62734 19.02953 0.026713 0.109332 -0.835235
7.91614 8.93248 17.83603 -1.581264 0.371057 -0.312102
8.66256 8.82698 20.26122 -1.971309 0.217218 0.311464
-----------------------------------------------------------------------------------
total drift: 0.036064 -0.013274 -0.179877
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1964.0471028161 eV
energy without entropy= -1964.0886219067 energy(sigma->0) = -1964.06094251
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.4 %
volume of typ 2: 5.0 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.0 %
volume of typ 6: 0.1 %