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 0.005 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 0.007 0.164 0.459- 83 1.84 178 1.89 176 1.98 77 1.98 79 2.18 174 2.24 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 0.331- 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 0.175 0.331 0.506- 96 1.84 77 1.85 82 1.95 99 2.01 92 2.11 73 2.13 4 2.87 8 2.87
27 3.46 35 3.47 11 3.47
7 0.005 0.166 0.212- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.173 0.333 0.622- 92 1.78 73 1.79 103 1.90 86 1.91 6 2.87 9 3.34 25 3.35 1 3.37
33 3.40
9 0.007 0.497 0.588- 198 1.84 103 1.84 89 1.98 188 1.99 99 2.24 194 2.27 11 3.20 8 3.34
56 3.37 16 3.37 64 3.38
10 0.172 0.666 0.271- 90 1.84 107 1.84 101 2.05 120 2.05 116 2.05 97 2.05 12 2.94
11 0.007 0.498 0.458- 99 1.85 194 1.88 93 1.97 192 1.98 95 2.18 190 2.24 13 3.16 9 3.20
14 3.46 62 3.47 54 3.47 6 3.47
12 0.172 0.666 0.390- 94 1.84 111 1.84 112 2.01 93 2.01 97 2.05 116 2.05 14 2.87 10 2.94
13 0.005 0.500 0.331- 97 1.84 196 1.84 190 2.05 95 2.05 186 2.05 91 2.05 15 2.94 11 3.16
14 0.175 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 0.212- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.172 0.666 0.622- 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 0.005 0.832 0.589- 214 1.84 119 1.85 204 1.97 105 1.99 210 2.25 115 2.28 19 3.22 72 3.36
16 3.36 24 3.37 64 3.37
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 0.007 0.830 0.459- 115 1.84 210 1.89 208 1.97 109 1.98 111 2.18 206 2.25 21 3.17 17 3.22
70 3.46 62 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 0.331- 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 0.173 0.998 0.506- 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 0.212- 117 1.84 216 1.84 202 2.05 107 2.05 21 2.94
24 0.171 0.999 0.622- 105 1.79 76 1.80 118 1.87 87 1.91 22 2.88 41 3.32 1 3.35 25 3.37
17 3.37
25 0.339 0.166 0.588- 86 1.84 135 1.85 121 1.98 76 1.98 82 2.25 131 2.27 27 3.22 8 3.35
48 3.36 24 3.37 32 3.37
26 0.505 0.333 0.271- 122 1.84 139 1.84 133 2.05 152 2.05 148 2.05 129 2.05 28 2.94
27 0.340 0.164 0.458- 131 1.85 82 1.89 125 1.97 80 1.98 127 2.19 78 2.23 29 3.16 25 3.22
6 3.46 30 3.46 46 3.47 22 3.47
28 0.505 0.333 0.390- 126 1.84 143 1.84 125 2.01 144 2.01 129 2.05 148 2.05 30 2.87 26 2.94
29 0.338 0.166 0.331- 84 1.84 129 1.84 127 2.05 78 2.05 74 2.05 123 2.05 31 2.94 27 3.16
30 0.508 0.330 0.506- 144 1.85 125 1.86 130 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 0.338 0.166 0.212- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.506 0.332 0.622- 140 1.78 121 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 0.590- 102 1.85 151 1.86 137 1.90 92 2.05 98 2.28 147 2.29 35 3.23 32 3.36
16 3.36 40 3.38 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 0.342 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 3.46 6 3.47
36 0.505 0.666 0.390- 142 1.84 159 1.84 141 2.03 160 2.04 145 2.05 164 2.05 34 2.94 38 2.97
37 0.338 0.500 0.331- 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 0.507 0.663 0.510- 141 1.88 160 1.89 146 1.95 163 2.02 137 2.12 156 2.12 36 2.97 40 3.01
35 3.46 67 3.48
39 0.338 0.500 0.212- 104 1.84 149 1.84 90 2.05 139 2.05 37 2.94
40 0.505 0.668 0.631- 217 1.83 156 1.89 137 1.91 167 1.94 150 1.98 38 3.01 65 3.37 33 3.38
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 0.341 0.830 0.458- 163 1.84 114 1.89 112 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 0.338 0.833 0.331- 116 1.84 161 1.84 110 2.05 159 2.05 106 2.05 155 2.05 47 2.94 43 3.15
46 0.507 0.998 0.506- 157 1.85 128 1.85 162 1.96 131 2.00 153 2.09 124 2.12 44 2.87 48 2.87
51 3.46 27 3.47 43 3.47
47 0.338 0.833 0.212- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.505 0.999 0.622- 153 1.79 124 1.79 166 1.89 135 1.90 46 2.87 65 3.34 25 3.36 49 3.37
41 3.38
49 0.672 0.166 0.588- 134 1.84 183 1.84 169 1.98 124 1.99 179 2.27 130 2.27 51 3.21 72 3.36
56 3.36 32 3.37 48 3.37
50 0.838 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 0.674 0.163 0.459- 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 3.46 30 3.47
52 0.838 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 0.331- 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 0.506- 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 3.46 11 3.47
55 0.672 0.166 0.212- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94
56 0.839 0.332 0.622- 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 0.675 0.497 0.586- 150 1.75 199 1.90 185 1.99 140 2.01 195 2.22 146 2.24 59 3.17 56 3.33
64 3.38 32 3.39
58 0.838 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 0.674 0.498 0.458- 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 0.838 0.666 0.390- 190 1.84 207 1.84 208 2.01 189 2.01 193 2.05 212 2.05 62 2.89 58 2.94
61 0.672 0.500 0.331- 193 1.84 148 1.84 191 2.05 142 2.05 138 2.05 187 2.05 63 2.94 59 3.15
62 0.841 0.664 0.507- 189 1.86 208 1.86 194 1.95 211 2.01 185 2.08 204 2.12 60 2.89 64 2.89
19 3.46 67 3.46 11 3.47 59 3.47
63 0.672 0.500 0.212- 197 1.84 152 1.84 187 2.05 138 2.05 61 2.94
64 0.840 0.664 0.623- 185 1.80 204 1.80 198 1.89 215 1.93 62 2.89 17 3.37 9 3.38 57 3.38
65 3.45
65 0.667 0.832 0.588- 166 1.85 215 1.89 156 1.90 201 2.04 162 2.21 211 2.28 67 3.20 48 3.34
40 3.37 72 3.41 64 3.45
66 0.838 1.000 0.271- 171 1.84 202 1.84 184 2.05 213 2.05 209 2.05 180 2.05 68 2.94
67 0.673 0.828 0.459- 211 1.84 162 1.90 160 1.96 205 2.00 207 2.18 158 2.25 69 3.17 65 3.20
62 3.46 70 3.48 38 3.48
68 0.838 1.000 0.390- 175 1.84 206 1.84 176 2.02 205 2.02 180 2.05 209 2.05 70 2.87 66 2.94
69 0.672 0.833 0.331- 209 1.84 164 1.84 207 2.05 158 2.05 203 2.05 154 2.05 71 2.94 67 3.17
70 0.840 0.996 0.506- 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 3.48
71 0.672 0.833 0.212- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.838 0.999 0.622- 201 1.78 172 1.79 183 1.90 214 1.91 70 2.87 49 3.36 17 3.36 1 3.37
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 0.066 0.572- 24 1.80 25 1.98 22 2.11
77 0.106 0.266 0.453- 6 1.85 3 1.98 4 2.02
78 0.266 0.239 0.390- 4 1.84 29 2.05 27 2.23
79 0.078 0.094 0.390- 20 1.84 5 2.05 3 2.18
80 0.238 0.065 0.452- 22 1.85 27 1.98 20 2.01
81 0.099 0.260 0.331- 5 1.84 4 2.05 2 2.05
82 0.274 0.231 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 0.244 0.072 0.331- 29 1.84 20 2.05 18 2.05
85 0.099 0.260 0.212- 7 1.84 2 2.05
86 0.268 0.236 0.637- 25 1.84 8 1.91
87 0.076 0.095 0.638- 1 1.84 24 1.91
88 0.244 0.072 0.212- 31 1.84 18 2.05
89 0.106 0.598 0.573- 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 0.399 0.573- 8 1.78 33 2.05 6 2.11
93 0.106 0.599 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 0.331- 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 2.24
100 0.244 0.406 0.331- 37 1.84 4 2.05 2 2.05
101 0.099 0.594 0.212- 15 1.84 10 2.05
102 0.266 0.571 0.638- 33 1.85 16 1.89
103 0.077 0.427 0.637- 9 1.84 8 1.90
104 0.244 0.406 0.212- 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 0.236 0.733 0.572- 16 1.79 41 2.00 14 2.08
109 0.106 0.933 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 0.238 0.732 0.452- 14 1.85 43 1.98 12 2.01
113 0.099 0.927 0.331- 21 1.84 20 2.05 18 2.05
114 0.273 0.898 0.512- 43 1.89 22 1.95 41 2.19
115 0.071 0.766 0.513- 19 1.84 14 2.02 17 2.28
116 0.244 0.739 0.331- 45 1.84 12 2.05 10 2.05
117 0.099 0.927 0.212- 23 1.84 18 2.05
118 0.265 0.906 0.638- 24 1.87 41 1.88
119 0.077 0.761 0.637- 17 1.85 16 1.90
120 0.244 0.739 0.212- 47 1.84 10 2.05
121 0.438 0.265 0.573- 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 0.573- 48 1.79 49 1.99 46 2.12
125 0.439 0.266 0.452- 30 1.86 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 2.19
128 0.572 0.065 0.452- 46 1.85 51 1.97 44 2.01
129 0.432 0.260 0.331- 29 1.84 28 2.05 26 2.05
130 0.607 0.231 0.513- 51 1.88 30 1.95 49 2.27
131 0.405 0.100 0.513- 27 1.85 46 2.00 25 2.27
132 0.578 0.072 0.331- 53 1.84 44 2.05 42 2.05
133 0.432 0.260 0.212- 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 0.212- 55 1.84 42 2.05
137 0.438 0.598 0.577- 33 1.90 40 1.91 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 0.573 0.396 0.572- 32 1.78 57 2.01 30 2.08
141 0.440 0.600 0.454- 38 1.88 35 1.96 36 2.03
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 0.571 0.398 0.452- 30 1.85 59 1.98 28 2.01
145 0.432 0.594 0.331- 37 1.84 36 2.05 34 2.05
146 0.607 0.564 0.513- 59 1.89 38 1.95 57 2.24
147 0.406 0.433 0.513- 35 1.84 30 2.01 33 2.29
148 0.578 0.406 0.331- 61 1.84 28 2.05 26 2.05
149 0.432 0.594 0.212- 39 1.84 34 2.05
150 0.605 0.566 0.630- 57 1.75 40 1.98
151 0.410 0.426 0.638- 33 1.86 32 1.89
152 0.578 0.406 0.212- 63 1.84 26 2.05
153 0.438 0.935 0.572- 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 0.573 0.733 0.576- 40 1.89 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 2.25
159 0.411 0.760 0.390- 36 1.84 45 2.05 43 2.16
160 0.571 0.731 0.454- 38 1.89 67 1.96 36 2.04
161 0.432 0.927 0.331- 45 1.84 44 2.05 42 2.05
162 0.607 0.898 0.514- 67 1.90 46 1.96 65 2.21
163 0.404 0.767 0.513- 43 1.84 38 2.02 41 2.25
164 0.578 0.739 0.331- 69 1.84 36 2.05 34 2.05
165 0.432 0.927 0.212- 47 1.84 42 2.05
166 0.600 0.905 0.637- 65 1.85 48 1.89
167 0.405 0.765 0.630- 41 1.77 40 1.94
168 0.578 0.739 0.212- 71 1.84 34 2.05
169 0.772 0.265 0.572- 56 1.80 49 1.98 54 2.11
170 0.932 0.239 0.271- 50 1.84 7 2.05 5 2.05
171 0.744 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 0.773 0.266 0.452- 54 1.85 51 1.98 52 2.01
174 0.932 0.239 0.390- 52 1.84 5 2.05 3 2.24
175 0.744 0.094 0.390- 68 1.84 53 2.05 51 2.18
176 0.905 0.065 0.453- 70 1.86 3 1.98 68 2.02
177 0.766 0.260 0.331- 53 1.84 52 2.05 50 2.05
178 0.940 0.231 0.513- 3 1.89 54 1.94 1 2.27
179 0.738 0.099 0.513- 51 1.84 70 2.02 49 2.27
180 0.911 0.072 0.331- 5 1.84 68 2.05 66 2.05
181 0.766 0.260 0.212- 55 1.84 50 2.05
182 0.935 0.236 0.638- 1 1.83 56 1.92
183 0.744 0.094 0.637- 49 1.84 72 1.90
184 0.911 0.072 0.212- 7 1.84 66 2.05
185 0.775 0.598 0.573- 64 1.80 57 1.99 62 2.08
186 0.932 0.572 0.271- 58 1.84 15 2.05 13 2.05
187 0.744 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 0.453- 62 1.86 59 1.98 60 2.01
190 0.932 0.572 0.390- 60 1.84 13 2.05 11 2.24
191 0.744 0.427 0.390- 52 1.84 61 2.05 59 2.17
192 0.905 0.398 0.452- 54 1.85 11 1.98 52 2.01
193 0.766 0.594 0.331- 61 1.84 60 2.05 58 2.05
194 0.941 0.565 0.513- 11 1.88 62 1.95 9 2.27
195 0.739 0.432 0.512- 59 1.84 54 2.01 57 2.22
196 0.911 0.406 0.331- 13 1.84 52 2.05 50 2.05
197 0.766 0.594 0.212- 63 1.84 58 2.05
198 0.936 0.569 0.636- 9 1.84 64 1.89
199 0.746 0.425 0.638- 56 1.85 57 1.90
200 0.911 0.406 0.212- 15 1.84 50 2.05
201 0.772 0.932 0.573- 72 1.78 65 2.04 70 2.10
202 0.932 0.906 0.271- 66 1.84 23 2.05 21 2.05
203 0.744 0.760 0.271- 58 1.84 71 2.05 69 2.05
204 0.906 0.733 0.574- 64 1.80 17 1.97 62 2.12
205 0.773 0.933 0.452- 70 1.84 67 2.00 68 2.02
206 0.932 0.906 0.390- 68 1.84 21 2.05 19 2.25
207 0.744 0.760 0.390- 60 1.84 69 2.05 67 2.18
208 0.905 0.732 0.453- 62 1.86 19 1.97 60 2.01
209 0.766 0.927 0.331- 69 1.84 68 2.05 66 2.05
210 0.940 0.897 0.513- 19 1.89 70 1.95 17 2.25
211 0.738 0.766 0.513- 67 1.84 62 2.01 65 2.28
212 0.911 0.739 0.331- 21 1.84 60 2.05 58 2.05
213 0.766 0.927 0.212- 71 1.84 66 2.05
214 0.935 0.904 0.637- 17 1.84 72 1.91
215 0.745 0.762 0.637- 65 1.89 64 1.93
216 0.911 0.739 0.212- 23 1.84 58 2.05
217 0.508 0.668 0.705- 231 1.14 40 1.83
218 0.459 0.659 0.831- 220 1.76 221 1.81 219 1.84
219 0.395 0.549 0.809- 224 1.04 222 1.04 223 1.08 218 1.84
220 0.473 0.664 0.902- 227 1.03 225 1.06 226 1.08 218 1.76
221 0.408 0.772 0.808- 228 1.05 230 1.06 229 1.10 218 1.81
222 0.389 0.546 0.767- 219 1.04
223 0.430 0.482 0.821- 219 1.08
224 0.326 0.549 0.825- 219 1.04
225 0.508 0.600 0.915- 220 1.06
226 0.513 0.728 0.914- 220 1.08
227 0.407 0.668 0.920- 220 1.03
228 0.337 0.779 0.823- 221 1.05
229 0.449 0.835 0.821- 221 1.10
230 0.405 0.771 0.765- 221 1.06
231 0.588 0.659 0.715- 217 1.14
232 0.649 0.640 0.808-
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)
0.005401630 0.165913300 0.589093450
0.171653600 0.332887780 0.271321030
0.007477970 0.163622660 0.458567240
0.171653600 0.332887780 0.390103120
0.004986930 0.166221110 0.330712080
0.175005370 0.331379650 0.505878920
0.004986930 0.166221110 0.211929990
0.173359550 0.332813510 0.621716420
0.007135110 0.497192630 0.587706270
0.171653600 0.666221110 0.271321030
0.007394120 0.497502910 0.458359030
0.171653600 0.666221110 0.390103120
0.004986930 0.499554450 0.330712080
0.174602420 0.663166400 0.505946340
0.004986930 0.499554450 0.211929990
0.171829030 0.666073080 0.621832620
0.004932180 0.832410900 0.588552730
0.171653600 0.999554450 0.271321030
0.007164900 0.829992820 0.458738920
0.171653600 0.999554450 0.390103120
0.004986930 0.832887780 0.330712080
0.173244000 0.997686030 0.505647980
0.004986930 0.832887780 0.211929990
0.171494520 0.999419750 0.621805210
0.338530070 0.165735030 0.588287750
0.504986930 0.332887780 0.271321030
0.340362880 0.164492820 0.458397290
0.504986930 0.332887780 0.390103120
0.338320260 0.166221110 0.330712080
0.507702820 0.330220490 0.505923700
0.338320260 0.166221110 0.211929990
0.505805840 0.332400380 0.621828270
0.341891290 0.502258370 0.589601780
0.504986930 0.666221110 0.271321030
0.342439640 0.498113800 0.459077290
0.504986930 0.666221110 0.390103120
0.338320260 0.499554450 0.330712080
0.507408300 0.663155240 0.509799630
0.338320260 0.499554450 0.211929990
0.504978710 0.667568640 0.631370930
0.334811110 0.835959180 0.585451630
0.504986930 0.999554450 0.271321030
0.341325790 0.829760700 0.457996780
0.504986930 0.999554450 0.390103120
0.338320260 0.832887780 0.330712080
0.506955120 0.997737820 0.505865820
0.338320260 0.832887780 0.211929990
0.504572140 0.999402100 0.621837950
0.672369870 0.165539760 0.588422030
0.838320260 0.332887780 0.271321030
0.674390450 0.163388820 0.458642040
0.838320260 0.332887780 0.390103120
0.671653600 0.166221110 0.330712080
0.841666450 0.329606090 0.505712740
0.671653600 0.166221110 0.211929990
0.838793940 0.332313340 0.621870090
0.675471550 0.496616120 0.585835420
0.838320260 0.666221110 0.271321030
0.674054460 0.497580030 0.457960820
0.838320260 0.666221110 0.390103120
0.671653600 0.499554450 0.330712080
0.841021070 0.663799700 0.506575030
0.671653600 0.499554450 0.211929990
0.840423440 0.663915190 0.623362900
0.667290790 0.831613120 0.587708030
0.838320260 0.999554450 0.271321030
0.673171500 0.828434100 0.458625950
0.838320260 0.999554450 0.390103120
0.671653600 0.832887780 0.330712080
0.840175280 0.995936510 0.505912720
0.671653600 0.832887780 0.211929990
0.838156620 0.998542260 0.621726770
0.105646070 0.265086650 0.573056850
0.265686930 0.238854450 0.271321030
0.077620260 0.093587780 0.271321030
0.239058790 0.066343530 0.572468920
0.106476530 0.266435480 0.452707000
0.265686930 0.238854450 0.390103120
0.077620260 0.093587780 0.390103120
0.237826840 0.065466620 0.452344510
0.099020260 0.260254450 0.330712080
0.273692010 0.231382420 0.513282340
0.071669970 0.099579180 0.513064680
0.244286930 0.072187780 0.330712080
0.099020260 0.260254450 0.211929990
0.267660460 0.236275000 0.637187440
0.076427540 0.094875590 0.637823040
0.244286930 0.072187780 0.211929990
0.105570960 0.598010370 0.572696380
0.265686930 0.572187780 0.271321030
0.077620260 0.426921110 0.271321030
0.239862930 0.399431170 0.572755730
0.106260640 0.599376200 0.452289160
0.265686930 0.572187780 0.390103120
0.077620260 0.426921110 0.390103120
0.238545800 0.398665120 0.452462720
0.099020260 0.593587780 0.330712080
0.273743420 0.564813560 0.513475200
0.071913200 0.433070990 0.513167490
0.244286930 0.405521110 0.330712080
0.099020260 0.593587780 0.211929990
0.265981750 0.570952400 0.637896880
0.077405260 0.426795580 0.637288280
0.244286930 0.405521110 0.211929990
0.104739260 0.932162420 0.572421030
0.265686930 0.905521110 0.271321030
0.077620260 0.760254450 0.271321030
0.236105710 0.733396190 0.571784060
0.105726490 0.933323990 0.452352680
0.265686930 0.905521110 0.390103120
0.077620260 0.760254450 0.390103120
0.238142780 0.731571890 0.452404630
0.099020260 0.926921110 0.330712080
0.272762970 0.898363610 0.512004990
0.071079420 0.765707430 0.512835320
0.244286930 0.738854450 0.330712080
0.099020260 0.926921110 0.211929990
0.264773170 0.906135090 0.637531120
0.076625680 0.761120800 0.637299240
0.244286930 0.738854450 0.211929990
0.438403220 0.264681850 0.572906100
0.599020260 0.238854450 0.271321030
0.410953600 0.093587780 0.271321030
0.572519250 0.066312750 0.572892270
0.439265600 0.266318350 0.452312750
0.599020260 0.238854450 0.390103120
0.410953600 0.093587780 0.390103120
0.571759530 0.064855970 0.452341200
0.432353600 0.260254450 0.330712080
0.606558100 0.230566230 0.512860720
0.405101710 0.100072140 0.512780710
0.577620260 0.072187780 0.330712080
0.432353600 0.260254450 0.211929990
0.600831950 0.236224440 0.637186110
0.409765050 0.094607430 0.637340160
0.577620260 0.072187780 0.211929990
0.437964850 0.597805020 0.576589290
0.599020260 0.572187780 0.271321030
0.410953600 0.426921110 0.271321030
0.573431890 0.396186260 0.571871410
0.440278570 0.600262980 0.453994410
0.599020260 0.572187780 0.390103120
0.410953600 0.426921110 0.390103120
0.571494490 0.398291420 0.452445950
0.432353600 0.593587780 0.330712080
0.607203220 0.564108100 0.513185850
0.405659930 0.432961770 0.513351150
0.577620260 0.405521110 0.330712080
0.432353600 0.593587780 0.211929990
0.605316310 0.565941370 0.630353330
0.410473830 0.425803940 0.637888620
0.577620260 0.405521110 0.211929990
0.437574020 0.934817040 0.571869210
0.599020260 0.905521110 0.271321030
0.410953600 0.760254450 0.271321030
0.573171350 0.733322680 0.576288390
0.439676090 0.933076540 0.452472460
0.599020260 0.905521110 0.390103120
0.410953600 0.760254450 0.390103120
0.570897440 0.731006550 0.454086060
0.432353600 0.926921110 0.330712080
0.606527560 0.897547880 0.513633650
0.404493130 0.766564830 0.512957070
0.577620260 0.738854450 0.330712080
0.432353600 0.926921110 0.211929990
0.600218930 0.905356150 0.637237700
0.404688490 0.765160210 0.630395480
0.577620260 0.738854450 0.211929990
0.772011460 0.264648640 0.572484130
0.932353600 0.238854450 0.271321030
0.744286930 0.093587780 0.271321030
0.906073370 0.066008600 0.573089290
0.773358080 0.265728990 0.452334400
0.932353600 0.238854450 0.390103120
0.744286930 0.093587780 0.390103120
0.904863040 0.064775950 0.452675600
0.765686930 0.260254450 0.330712080
0.940318940 0.230916150 0.513222090
0.738122560 0.099263590 0.513246630
0.910953600 0.072187780 0.330712080
0.765686930 0.260254450 0.211929990
0.934702950 0.236401870 0.637712900
0.743539550 0.094359370 0.637243110
0.910953600 0.072187780 0.211929990
0.775306140 0.597902740 0.572636030
0.932353600 0.572187780 0.271321030
0.744286930 0.426921110 0.271321030
0.906580100 0.398578930 0.572310830
0.773045370 0.600018480 0.452711190
0.932353600 0.572187780 0.390103120
0.744286930 0.426921110 0.390103120
0.905460380 0.397919300 0.452323780
0.765686930 0.593587780 0.330712080
0.940583760 0.564667530 0.512686340
0.739181970 0.432246490 0.511700150
0.910953600 0.405521110 0.330712080
0.765686930 0.593587780 0.211929990
0.936383040 0.569027050 0.635921390
0.746213840 0.424891180 0.637767490
0.910953600 0.405521110 0.211929990
0.771892310 0.932085080 0.572615290
0.932353600 0.905521110 0.271321030
0.744286930 0.760254450 0.271321030
0.906234960 0.732872760 0.573700470
0.772519280 0.932677980 0.452485910
0.932353600 0.905521110 0.390103120
0.744286930 0.760254450 0.390103120
0.904666720 0.731850790 0.452540090
0.765686930 0.926921110 0.330712080
0.939818170 0.897471530 0.513425960
0.738103910 0.765852880 0.513261070
0.910953600 0.738854450 0.330712080
0.765686930 0.926921110 0.211929990
0.934669250 0.904335190 0.637225870
0.744500470 0.761948330 0.637103660
0.910953600 0.738854450 0.211929990
0.508060160 0.667586750 0.705254440
0.459206280 0.658767950 0.830906080
0.395086890 0.548639320 0.809270050
0.473398720 0.663936560 0.901659300
0.407804000 0.771873440 0.807821400
0.389263740 0.546178510 0.767306110
0.429751260 0.482499010 0.821478120
0.325583580 0.549169020 0.825477660
0.508166650 0.599904930 0.914863360
0.513207830 0.727780020 0.913957910
0.407052120 0.668035210 0.920326340
0.336991850 0.779342030 0.822872040
0.448829170 0.835308060 0.821073270
0.404664120 0.770617600 0.765239570
0.587963310 0.659459470 0.715131700
0.648775600 0.640465010 0.807829850
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
90 90
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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)
0.00540163 0.16591330 0.58909345
0.17165360 0.33288778 0.27132103
0.00747797 0.16362266 0.45856724
0.17165360 0.33288778 0.39010312
0.00498693 0.16622111 0.33071208
0.17500537 0.33137965 0.50587892
0.00498693 0.16622111 0.21192999
0.17335955 0.33281351 0.62171642
0.00713511 0.49719263 0.58770627
0.17165360 0.66622111 0.27132103
0.00739412 0.49750291 0.45835903
0.17165360 0.66622111 0.39010312
0.00498693 0.49955445 0.33071208
0.17460242 0.66316640 0.50594634
0.00498693 0.49955445 0.21192999
0.17182903 0.66607308 0.62183262
0.00493218 0.83241090 0.58855273
0.17165360 0.99955445 0.27132103
0.00716490 0.82999282 0.45873892
0.17165360 0.99955445 0.39010312
0.00498693 0.83288778 0.33071208
0.17324400 0.99768603 0.50564798
0.00498693 0.83288778 0.21192999
0.17149452 0.99941975 0.62180521
0.33853007 0.16573503 0.58828775
0.50498693 0.33288778 0.27132103
0.34036288 0.16449282 0.45839729
0.50498693 0.33288778 0.39010312
0.33832026 0.16622111 0.33071208
0.50770282 0.33022049 0.50592370
0.33832026 0.16622111 0.21192999
0.50580584 0.33240038 0.62182827
0.34189129 0.50225837 0.58960178
0.50498693 0.66622111 0.27132103
0.34243964 0.49811380 0.45907729
0.50498693 0.66622111 0.39010312
0.33832026 0.49955445 0.33071208
0.50740830 0.66315524 0.50979963
0.33832026 0.49955445 0.21192999
0.50497871 0.66756864 0.63137093
0.33481111 0.83595918 0.58545163
0.50498693 0.99955445 0.27132103
0.34132579 0.82976070 0.45799678
0.50498693 0.99955445 0.39010312
0.33832026 0.83288778 0.33071208
0.50695512 0.99773782 0.50586582
0.33832026 0.83288778 0.21192999
0.50457214 0.99940210 0.62183795
0.67236987 0.16553976 0.58842203
0.83832026 0.33288778 0.27132103
0.67439045 0.16338882 0.45864204
0.83832026 0.33288778 0.39010312
0.67165360 0.16622111 0.33071208
0.84166645 0.32960609 0.50571274
0.67165360 0.16622111 0.21192999
0.83879394 0.33231334 0.62187009
0.67547155 0.49661612 0.58583542
0.83832026 0.66622111 0.27132103
0.67405446 0.49758003 0.45796082
0.83832026 0.66622111 0.39010312
0.67165360 0.49955445 0.33071208
0.84102107 0.66379970 0.50657503
0.67165360 0.49955445 0.21192999
0.84042344 0.66391519 0.62336290
0.66729079 0.83161312 0.58770803
0.83832026 0.99955445 0.27132103
0.67317150 0.82843410 0.45862595
0.83832026 0.99955445 0.39010312
0.67165360 0.83288778 0.33071208
0.84017528 0.99593651 0.50591272
0.67165360 0.83288778 0.21192999
0.83815662 0.99854226 0.62172677
0.10564607 0.26508665 0.57305685
0.26568693 0.23885445 0.27132103
0.07762026 0.09358778 0.27132103
0.23905879 0.06634353 0.57246892
0.10647653 0.26643548 0.45270700
0.26568693 0.23885445 0.39010312
0.07762026 0.09358778 0.39010312
0.23782684 0.06546662 0.45234451
0.09902026 0.26025445 0.33071208
0.27369201 0.23138242 0.51328234
0.07166997 0.09957918 0.51306468
0.24428693 0.07218778 0.33071208
0.09902026 0.26025445 0.21192999
0.26766046 0.23627500 0.63718744
0.07642754 0.09487559 0.63782304
0.24428693 0.07218778 0.21192999
0.10557096 0.59801037 0.57269638
0.26568693 0.57218778 0.27132103
0.07762026 0.42692111 0.27132103
0.23986293 0.39943117 0.57275573
0.10626064 0.59937620 0.45228916
0.26568693 0.57218778 0.39010312
0.07762026 0.42692111 0.39010312
0.23854580 0.39866512 0.45246272
0.09902026 0.59358778 0.33071208
0.27374342 0.56481356 0.51347520
0.07191320 0.43307099 0.51316749
0.24428693 0.40552111 0.33071208
0.09902026 0.59358778 0.21192999
0.26598175 0.57095240 0.63789688
0.07740526 0.42679558 0.63728828
0.24428693 0.40552111 0.21192999
0.10473926 0.93216242 0.57242103
0.26568693 0.90552111 0.27132103
0.07762026 0.76025445 0.27132103
0.23610571 0.73339619 0.57178406
0.10572649 0.93332399 0.45235268
0.26568693 0.90552111 0.39010312
0.07762026 0.76025445 0.39010312
0.23814278 0.73157189 0.45240463
0.09902026 0.92692111 0.33071208
0.27276297 0.89836361 0.51200499
0.07107942 0.76570743 0.51283532
0.24428693 0.73885445 0.33071208
0.09902026 0.92692111 0.21192999
0.26477317 0.90613509 0.63753112
0.07662568 0.76112080 0.63729924
0.24428693 0.73885445 0.21192999
0.43840322 0.26468185 0.57290610
0.59902026 0.23885445 0.27132103
0.41095360 0.09358778 0.27132103
0.57251925 0.06631275 0.57289227
0.43926560 0.26631835 0.45231275
0.59902026 0.23885445 0.39010312
0.41095360 0.09358778 0.39010312
0.57175953 0.06485597 0.45234120
0.43235360 0.26025445 0.33071208
0.60655810 0.23056623 0.51286072
0.40510171 0.10007214 0.51278071
0.57762026 0.07218778 0.33071208
0.43235360 0.26025445 0.21192999
0.60083195 0.23622444 0.63718611
0.40976505 0.09460743 0.63734016
0.57762026 0.07218778 0.21192999
0.43796485 0.59780502 0.57658929
0.59902026 0.57218778 0.27132103
0.41095360 0.42692111 0.27132103
0.57343189 0.39618626 0.57187141
0.44027857 0.60026298 0.45399441
0.59902026 0.57218778 0.39010312
0.41095360 0.42692111 0.39010312
0.57149449 0.39829142 0.45244595
0.43235360 0.59358778 0.33071208
0.60720322 0.56410810 0.51318585
0.40565993 0.43296177 0.51335115
0.57762026 0.40552111 0.33071208
0.43235360 0.59358778 0.21192999
0.60531631 0.56594137 0.63035333
0.41047383 0.42580394 0.63788862
0.57762026 0.40552111 0.21192999
0.43757402 0.93481704 0.57186921
0.59902026 0.90552111 0.27132103
0.41095360 0.76025445 0.27132103
0.57317135 0.73332268 0.57628839
0.43967609 0.93307654 0.45247246
0.59902026 0.90552111 0.39010312
0.41095360 0.76025445 0.39010312
0.57089744 0.73100655 0.45408606
0.43235360 0.92692111 0.33071208
0.60652756 0.89754788 0.51363365
0.40449313 0.76656483 0.51295707
0.57762026 0.73885445 0.33071208
0.43235360 0.92692111 0.21192999
0.60021893 0.90535615 0.63723770
0.40468849 0.76516021 0.63039548
0.57762026 0.73885445 0.21192999
0.77201146 0.26464864 0.57248413
0.93235360 0.23885445 0.27132103
0.74428693 0.09358778 0.27132103
0.90607337 0.06600860 0.57308929
0.77335808 0.26572899 0.45233440
0.93235360 0.23885445 0.39010312
0.74428693 0.09358778 0.39010312
0.90486304 0.06477595 0.45267560
0.76568693 0.26025445 0.33071208
0.94031894 0.23091615 0.51322209
0.73812256 0.09926359 0.51324663
0.91095360 0.07218778 0.33071208
0.76568693 0.26025445 0.21192999
0.93470295 0.23640187 0.63771290
0.74353955 0.09435937 0.63724311
0.91095360 0.07218778 0.21192999
0.77530614 0.59790274 0.57263603
0.93235360 0.57218778 0.27132103
0.74428693 0.42692111 0.27132103
0.90658010 0.39857893 0.57231083
0.77304537 0.60001848 0.45271119
0.93235360 0.57218778 0.39010312
0.74428693 0.42692111 0.39010312
0.90546038 0.39791930 0.45232378
0.76568693 0.59358778 0.33071208
0.94058376 0.56466753 0.51268634
0.73918197 0.43224649 0.51170015
0.91095360 0.40552111 0.33071208
0.76568693 0.59358778 0.21192999
0.93638304 0.56902705 0.63592139
0.74621384 0.42489118 0.63776749
0.91095360 0.40552111 0.21192999
0.77189231 0.93208508 0.57261529
0.93235360 0.90552111 0.27132103
0.74428693 0.76025445 0.27132103
0.90623496 0.73287276 0.57370047
0.77251928 0.93267798 0.45248591
0.93235360 0.90552111 0.39010312
0.74428693 0.76025445 0.39010312
0.90466672 0.73185079 0.45254009
0.76568693 0.92692111 0.33071208
0.93981817 0.89747153 0.51342596
0.73810391 0.76585288 0.51326107
0.91095360 0.73885445 0.33071208
0.76568693 0.92692111 0.21192999
0.93466925 0.90433519 0.63722587
0.74450047 0.76194833 0.63710366
0.91095360 0.73885445 0.21192999
0.50806016 0.66758675 0.70525444
0.45920628 0.65876795 0.83090608
0.39508689 0.54863932 0.80927005
0.47339872 0.66393656 0.90165930
0.40780400 0.77187344 0.80782140
0.38926374 0.54617851 0.76730611
0.42975126 0.48249901 0.82147812
0.32558358 0.54916902 0.82547766
0.50816665 0.59990493 0.91486336
0.51320783 0.72778002 0.91395791
0.40705212 0.66803521 0.92032634
0.33699185 0.77934203 0.82287204
0.44882917 0.83530806 0.82107327
0.40466412 0.77061760 0.76523957
0.58796331 0.65945947 0.71513170
0.64877560 0.64046501 0.80782985
position of ions in cartesian coordinates (Angst):
0.07473339 2.29546692 14.59064301
2.37488592 4.60561562 6.72006842
0.10346026 2.26377513 11.35777506
2.37488592 4.60561562 9.66205847
0.06899587 2.29972557 8.19106357
2.42125880 4.58475013 12.52958886
0.06899587 2.29972557 5.24907352
2.39848832 4.60458807 15.39864742
0.09871667 6.87882908 14.55628539
2.37488592 9.21739557 6.72006842
0.10230016 6.88312191 11.35261812
2.37488592 9.21739557 9.66205847
0.06899587 6.91150566 8.19106357
2.41568385 9.17513262 12.53125871
0.06899587 6.91150566 5.24907352
2.37731305 9.21534753 15.40152546
0.06823839 11.51668782 14.57725047
2.37488592 13.82917566 6.72006842
0.09912883 11.48323286 11.36202722
2.37488592 13.82917566 9.66205847
0.06899587 11.52328562 8.19106357
2.39688964 13.80332544 12.52386894
0.06899587 11.52328562 5.24907352
2.37268499 13.82731204 15.40084657
4.68367862 2.29300049 14.57068746
6.98666587 4.60561562 6.72006842
4.70903617 2.27581409 11.35356574
6.98666587 4.60561562 9.66205847
4.68077583 2.29972557 8.19106357
7.02424113 4.56871275 12.53069796
4.68077583 2.29972557 5.24907352
6.99799577 4.59887227 15.40141772
4.73018224 6.94891532 14.60323330
6.98666587 9.21739557 6.72006842
4.73776885 6.89157378 11.37040796
6.98666587 9.21739557 9.66205847
4.68077583 6.91150566 8.19106357
7.02016635 9.17497822 12.62669684
4.68077583 6.91150566 5.24907352
6.98655215 9.23603911 15.63776994
4.63222554 11.56577948 14.50044255
6.98666587 13.82917566 6.72006842
4.72235836 11.48002140 11.34364593
6.98666587 13.82917566 9.66205847
4.68077583 11.52328562 8.19106357
7.01389645 13.80404197 12.52926440
4.68077583 11.52328562 5.24907352
6.98092711 13.82706785 15.40165747
9.30246576 2.29029886 14.57401330
11.59844583 4.60561562 6.72006842
9.33042117 2.26053988 11.35962770
11.59844583 4.60561562 9.66205847
9.29255592 2.29972557 8.19106357
11.64474150 4.56021232 12.52547292
9.29255592 2.29972557 5.24907352
11.60499935 4.59766805 15.40245351
9.34537855 6.87085287 14.50994825
11.59844583 9.21739557 6.72006842
9.32577263 6.88418889 11.34275527
11.59844583 9.21739557 9.66205847
9.29255592 6.91150566 8.19106357
11.63581245 9.18389454 12.54683008
9.29255592 6.91150566 5.24907352
11.62754404 9.18549238 15.43942737
9.23219496 11.50565026 14.55632898
11.59844583 13.82917566 6.72006842
9.31355658 11.46166744 11.35922918
11.59844583 13.82917566 9.66205847
9.29255592 11.52328562 8.19106357
11.62411066 13.77912023 12.53042601
9.29255592 11.52328562 5.24907352
11.59618181 13.81517167 15.39890377
1.46164930 3.66756393 14.19344914
3.67586901 3.30463253 6.72006842
1.07390269 1.29481876 6.72006842
3.30745964 0.91788529 14.17888731
1.47313899 3.68622545 11.21262887
3.67586901 3.30463253 9.66205847
1.07390269 1.29481876 9.66205847
3.29041519 0.90575295 11.20365073
1.36997896 3.60070880 8.19106357
3.78662201 3.20125445 12.71295647
0.99157840 1.37771181 12.70756547
3.37979273 0.99874248 8.19106357
1.36997896 3.60070880 5.24907352
3.70317347 3.26894496 15.78183303
1.05740100 1.31263605 15.79757554
3.37979273 0.99874248 5.24907352
1.46061013 8.27367679 14.18452103
3.67586901 7.91641248 6.72006842
1.07390269 5.90659871 6.72006842
3.31858519 5.52626604 14.18599101
1.47015208 8.29257351 11.20227982
3.67586901 7.91641248 9.66205847
1.07390269 5.90659871 9.66205847
3.30036225 5.51566748 11.20657855
1.36997896 8.21248876 8.19106357
3.78733329 7.81438764 12.71773321
0.99494357 5.99168439 12.71011187
3.37979273 5.61052243 8.19106357
1.36997896 8.21248876 5.24907352
3.67994795 7.89932058 15.79940441
1.07092809 5.90486196 15.78433063
3.37979273 5.61052243 5.24907352
1.44910327 12.89678402 14.17770117
3.67586901 12.52819243 6.72006842
1.07390269 10.51837880 6.72006842
3.26660277 10.14678564 14.16192473
1.46276194 12.91285473 11.20385308
3.67586901 12.52819243 9.66205847
1.07390269 10.51837880 9.66205847
3.29478633 10.12154583 11.20513978
1.36997896 12.82426871 8.19106357
3.77376843 12.42916599 12.68131911
0.98340794 10.59382263 12.70188469
3.37979273 10.22230253 8.19106357
1.36997896 12.82426871 5.24907352
3.66322683 12.53668706 15.79034528
1.06014234 10.53036505 15.78460208
3.37979273 10.22230253 5.24907352
6.06545761 3.66196339 14.18971537
8.28764896 3.30463253 6.72006842
5.68568278 1.29481876 6.72006842
7.92099848 0.91745944 14.18937283
6.07738893 3.68460492 11.20286410
8.28764896 3.30463253 9.66205847
5.68568278 1.29481876 9.66205847
7.91048750 0.89730440 11.20356875
5.98175906 3.60070880 8.19106357
8.39193754 3.18996218 12.70251380
5.60471989 1.38453208 12.70053211
7.99157269 0.99874248 8.19106357
5.98175906 3.60070880 5.24907352
8.31271431 3.26824544 15.78180009
5.66923879 1.30892596 15.78561559
7.99157269 0.99874248 5.24907352
6.05939261 8.27083571 14.28094047
8.28764896 7.91641248 6.72006842
5.68568278 5.90659871 6.72006842
7.93362516 5.48137161 14.16408821
6.09140371 8.30484242 11.24451539
8.28764896 7.91641248 9.66205847
5.68568278 5.90659871 9.66205847
7.90682058 5.51049721 11.20616319
5.98175906 8.21248876 8.19106357
8.40086300 7.80462736 12.71056661
5.61244306 5.99017329 12.71466075
7.99157269 5.61052243 8.19106357
5.98175906 8.21248876 5.24907352
8.37475696 7.82999127 15.61256606
5.67904500 5.89114228 15.79919982
7.99157269 5.61052243 5.24907352
6.05398534 12.93351159 14.16403372
8.28764896 12.52819243 6.72006842
5.68568278 10.51837880 6.72006842
7.93002051 10.14576861 14.27348779
6.08306820 12.90943118 11.20681979
8.28764896 12.52819243 9.66205847
5.68568278 10.51837880 9.66205847
7.89856019 10.11372416 11.24678537
5.98175906 12.82426871 8.19106357
8.39151501 12.41788009 12.72165770
5.59629998 10.60568506 12.70490019
7.99157269 10.22230253 8.19106357
5.98175906 12.82426871 5.24907352
8.30423297 12.52591016 15.78307786
5.59900285 10.58625166 15.61361003
7.99157269 10.22230253 5.24907352
10.68104103 3.66150391 14.17926403
12.89942906 3.30463253 6.72006842
10.29746273 1.29481876 6.72006842
12.53583314 0.91325142 14.19425261
10.69967198 3.67645092 11.20340033
12.89942906 3.30463253 9.66205847
10.29746273 1.29481876 9.66205847
12.51908781 0.89619729 11.21185115
10.59353901 3.60070880 8.19106357
13.00963224 3.19480345 12.71146420
10.21217658 1.37334552 12.71207200
12.60335278 0.99874248 8.19106357
10.59353901 3.60070880 5.24907352
12.93193311 3.27070025 15.79484760
10.28712248 1.30549397 15.78321186
12.60335278 0.99874248 5.24907352
10.72662405 8.27218769 14.18302629
12.89942906 7.91641248 6.72006842
10.29746273 5.90659871 6.72006842
12.54284392 5.51447501 14.17497175
10.69534553 8.30145968 11.21273265
12.89942906 7.91641248 9.66205847
10.29746273 5.90659871 9.66205847
12.52735221 5.50534881 11.20313729
10.59353901 8.21248876 8.19106357
13.01329612 7.81236726 12.69819476
10.22683388 5.98027715 12.67376885
12.60335278 5.61052243 8.19106357
10.59353901 8.21248876 5.24907352
12.95517773 7.87268271 15.75047555
10.32412219 5.87851394 15.79619968
12.60335278 5.61052243 5.24907352
10.67939255 12.89571399 14.18251260
12.89942906 12.52819243 6.72006842
10.29746273 10.51837880 6.72006842
12.53806879 10.13954381 14.20939029
10.68806690 12.90391696 11.20715292
12.89942906 12.52819243 9.66205847
10.29746273 10.51837880 9.66205847
12.51637166 10.12540451 11.20849485
10.59353901 12.82426871 8.19106357
13.00270392 12.41682376 12.71651364
10.21191855 10.59583498 12.71242965
12.60335278 10.22230253 8.19106357
10.59353901 12.82426871 5.24907352
12.93146686 12.51178483 15.78278486
10.30041713 10.54181421 15.77975797
12.60335278 10.22230253 5.24907352
7.02918505 9.23628967 17.46771376
6.35327501 9.11427857 20.57984855
5.46616145 7.59061153 20.04396823
6.54963225 9.18578805 22.33226148
5.64210699 10.67913148 20.00808812
5.38559619 7.55656539 19.00460704
5.94575480 6.67553785 20.34633722
4.50455953 7.59794011 20.44539766
7.03065838 8.29988867 22.65929911
7.10040482 10.06908402 22.63687296
5.63170448 9.24249426 22.79460598
4.66239682 10.78246196 20.38086177
6.20970417 11.55677101 20.33630991
5.59866569 10.66175651 18.95342306
8.13467230 9.12384598 17.71235334
8.97603101 8.86105117 20.00829741
--------------------------------------------------------------------------------------------------------
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 801747. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 35358. 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 1410
Maximum index for augmentation-charges 1760 (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) : 0.2447680E+05 (-0.7785982E+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 = 624917.43215336
-Hartree energ DENC = -785557.40283757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.04951289
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = 0.02221093
eigenvalues EBANDS = -6196.11272097
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24476.79797414 eV
energy without entropy = 24476.77576321 energy(sigma->0) = 24476.79057050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2439
total energy-change (2. order) :-0.2218732E+05 (-0.2112419E+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 = 624917.43215336
-Hartree energ DENC = -785557.40283757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.04951289
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.02793609
eigenvalues EBANDS = -28383.38505210
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2289.47549599 eV
energy without entropy = 2289.50343208 energy(sigma->0) = 2289.48480802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2565
total energy-change (2. order) :-0.4411469E+04 (-0.4365043E+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 = 624917.43215336
-Hartree energ DENC = -785557.40283757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.04951289
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.05832664
eigenvalues EBANDS = -32794.82343995
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2121.99328240 eV
energy without entropy = -2121.93495577 energy(sigma->0) = -2121.97384019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) :-0.4347377E+03 (-0.4340385E+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 = 624917.43215336
-Hartree energ DENC = -785557.40283757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.04951289
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.06563577
eigenvalues EBANDS = -33229.55382366
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2556.73097526 eV
energy without entropy = -2556.66533948 energy(sigma->0) = -2556.70909666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3519
total energy-change (2. order) :-0.5926416E+02 (-0.5924960E+02)
number of electron 1766.9999293 magnetization
augmentation part 360.3464640 magnetization
Broyden mixing:
rms(total) = 0.19054E+02 rms(broyden)= 0.19051E+02
rms(prec ) = 0.19867E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -785557.40283757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.04951289
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.06560856
eigenvalues EBANDS = -33288.81801581
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2615.99514020 eV
energy without entropy = -2615.92953163 energy(sigma->0) = -2615.97327067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3051
total energy-change (2. order) : 0.6129470E+03 (-0.4349038E+03)
number of electron 1766.9999837 magnetization
augmentation part 376.2446164 magnetization
Broyden mixing:
rms(total) = 0.86972E+01 rms(broyden)= 0.86873E+01
rms(prec ) = 0.90754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7665
0.7665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -785788.34153993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8603.98802406
PAW double counting = 163948.20833651 -163050.54213098
entropy T*S EENTRO = 0.04346522
eigenvalues EBANDS = -32253.65881799
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2003.04813228 eV
energy without entropy = -2003.09159750 energy(sigma->0) = -2003.06262069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2997
total energy-change (2. order) : 0.1128447E+02 (-0.1175080E+03)
number of electron 1766.9999548 magnetization
augmentation part 343.4859011 magnetization
Broyden mixing:
rms(total) = 0.52274E+01 rms(broyden)= 0.52259E+01
rms(prec ) = 0.53961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1163
1.6230 0.6095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -786472.69593938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8580.77999544
PAW double counting = 174362.91414059 -173428.07304811
entropy T*S EENTRO = 0.04691916
eigenvalues EBANDS = -31571.99025673
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1991.76365818 eV
energy without entropy = -1991.81057734 energy(sigma->0) = -1991.77929790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3249
total energy-change (2. order) : 0.2824265E+02 (-0.1984022E+02)
number of electron 1766.9999670 magnetization
augmentation part 351.5121886 magnetization
Broyden mixing:
rms(total) = 0.22699E+01 rms(broyden)= 0.22689E+01
rms(prec ) = 0.23642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2197
2.1390 0.9868 0.5334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -786419.44384121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8574.85034924
PAW double counting = 189995.51136497 -188935.79252685
entropy T*S EENTRO = 0.04705947
eigenvalues EBANDS = -31715.94794374
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1963.52100728 eV
energy without entropy = -1963.56806674 energy(sigma->0) = -1963.53669377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3150
total energy-change (2. order) :-0.5376076E+00 (-0.5094664E+01)
number of electron 1766.9999635 magnetization
augmentation part 347.3854506 magnetization
Broyden mixing:
rms(total) = 0.12779E+01 rms(broyden)= 0.12775E+01
rms(prec ) = 0.13583E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0857
2.0772 1.1556 0.5550 0.5550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -786728.73356390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8577.41843666
PAW double counting = 198738.03519987 -197541.99553177
entropy T*S EENTRO = 0.05447976
eigenvalues EBANDS = -31546.09216630
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.05861483 eV
energy without entropy = -1964.11309460 energy(sigma->0) = -1964.07677475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3150
total energy-change (2. order) : 0.1616500E+01 (-0.1106660E+01)
number of electron 1766.9999619 magnetization
augmentation part 345.5258107 magnetization
Broyden mixing:
rms(total) = 0.56137E+00 rms(broyden)= 0.56104E+00
rms(prec ) = 0.58279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
2.2729 1.9051 0.9679 0.5522 0.5522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -786982.42459409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8581.14817945
PAW double counting = 199279.73399222 -198036.64168515
entropy T*S EENTRO = 0.04794844
eigenvalues EBANDS = -31341.56048652
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.44211481 eV
energy without entropy = -1962.49006325 energy(sigma->0) = -1962.45809762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2961
total energy-change (2. order) :-0.2032680E+00 (-0.3324855E+00)
number of electron 1766.9999618 magnetization
augmentation part 344.5427083 magnetization
Broyden mixing:
rms(total) = 0.27792E+00 rms(broyden)= 0.27758E+00
rms(prec ) = 0.29816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
2.5984 1.7964 0.9832 0.6099 0.6099 0.5368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -787327.71810541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8590.23081410
PAW double counting = 201012.35608395 -199669.84592428
entropy T*S EENTRO = 0.03126872
eigenvalues EBANDS = -31104.95405072
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.64538280 eV
energy without entropy = -1962.67665152 energy(sigma->0) = -1962.65580570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3087
total energy-change (2. order) : 0.1107658E+00 (-0.6126982E-01)
number of electron 1766.9999620 magnetization
augmentation part 344.7290448 magnetization
Broyden mixing:
rms(total) = 0.13644E+00 rms(broyden)= 0.13640E+00
rms(prec ) = 0.15149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1624
2.6466 1.5800 1.0944 0.8557 0.8557 0.5524 0.5524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -787410.66127395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.47573634
PAW double counting = 201603.37278294 -200241.11238927
entropy T*S EENTRO = 0.04012546
eigenvalues EBANDS = -31042.90412934
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.53461698 eV
energy without entropy = -1962.57474243 energy(sigma->0) = -1962.54799213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3141
total energy-change (2. order) : 0.9123473E-02 (-0.3069513E-01)
number of electron 1766.9999620 magnetization
augmentation part 344.7876235 magnetization
Broyden mixing:
rms(total) = 0.69826E-01 rms(broyden)= 0.69713E-01
rms(prec ) = 0.86658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1172
2.6794 1.4714 1.4714 0.9020 0.6668 0.6668 0.5397 0.5397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -787458.48795833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.31997449
PAW double counting = 201729.49140992 -200364.92079790
entropy T*S EENTRO = 0.04489955
eigenvalues EBANDS = -30997.22755206
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.52549350 eV
energy without entropy = -1962.57039305 energy(sigma->0) = -1962.54046002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3087
total energy-change (2. order) : 0.5630544E-02 (-0.4239654E-02)
number of electron 1766.9999621 magnetization
augmentation part 344.7570317 magnetization
Broyden mixing:
rms(total) = 0.49066E-01 rms(broyden)= 0.49055E-01
rms(prec ) = 0.65154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1556
2.7489 1.6727 1.6727 0.9111 0.8544 0.8544 0.5242 0.5812 0.5812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -787496.32982213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.44996097
PAW double counting = 201756.99110147 -200389.41719677
entropy T*S EENTRO = 0.04316446
eigenvalues EBANDS = -30962.51160180
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.51986296 eV
energy without entropy = -1962.56302742 energy(sigma->0) = -1962.53425111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3033
total energy-change (2. order) : 0.1318845E-02 (-0.3837209E-02)
number of electron 1766.9999621 magnetization
augmentation part 344.6975592 magnetization
Broyden mixing:
rms(total) = 0.32929E-01 rms(broyden)= 0.32898E-01
rms(prec ) = 0.45511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1696
2.8453 2.3499 1.4573 1.0665 0.8384 0.7422 0.7422 0.5185 0.5803 0.5553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -787575.11658403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.88490197
PAW double counting = 201744.87089765 -200371.09203461
entropy T*S EENTRO = 0.04132621
eigenvalues EBANDS = -30890.36158214
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.51854411 eV
energy without entropy = -1962.55987032 energy(sigma->0) = -1962.53231952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) :-0.1266278E-02 (-0.1318157E-02)
number of electron 1766.9999621 magnetization
augmentation part 344.6538489 magnetization
Broyden mixing:
rms(total) = 0.24624E-01 rms(broyden)= 0.24610E-01
rms(prec ) = 0.33820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
2.8431 2.5720 1.3273 1.2983 0.7848 0.7848 0.7269 0.7269 0.5809 0.5289
0.4833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -787636.27768159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.14361858
PAW double counting = 201701.53183113 -200324.63323595
entropy T*S EENTRO = 0.04164472
eigenvalues EBANDS = -30832.58051812
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.51981039 eV
energy without entropy = -1962.56145511 energy(sigma->0) = -1962.53369197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2988
total energy-change (2. order) :-0.2409357E-02 (-0.5658715E-03)
number of electron 1766.9999621 magnetization
augmentation part 344.6437040 magnetization
Broyden mixing:
rms(total) = 0.16116E-01 rms(broyden)= 0.16109E-01
rms(prec ) = 0.24476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1607
2.9629 2.5870 1.3977 1.3977 0.8363 0.8363 0.8696 0.8696 0.6166 0.5412
0.5412 0.4728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -787665.90388424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.20035899
PAW double counting = 201675.99746045 -200299.08065131
entropy T*S EENTRO = 0.04219261
eigenvalues EBANDS = -30803.03222709
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.52221975 eV
energy without entropy = -1962.56441236 energy(sigma->0) = -1962.53628395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) :-0.6813914E-02 (-0.6939453E-03)
number of electron 1766.9999621 magnetization
augmentation part 344.6611531 magnetization
Broyden mixing:
rms(total) = 0.13833E-01 rms(broyden)= 0.13820E-01
rms(prec ) = 0.18757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2359
3.5078 2.5403 2.2978 1.4239 1.1536 0.7951 0.7951 0.8133 0.6153 0.6153
0.5161 0.5161 0.4771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -787709.89731093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.25359965
PAW double counting = 201670.86663312 -200294.61795460
entropy T*S EENTRO = 0.04258326
eigenvalues EBANDS = -30758.43111500
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.52903366 eV
energy without entropy = -1962.57161692 energy(sigma->0) = -1962.54322808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2835
total energy-change (2. order) :-0.7178143E-02 (-0.3289998E-03)
number of electron 1766.9999621 magnetization
augmentation part 344.6702731 magnetization
Broyden mixing:
rms(total) = 0.10735E-01 rms(broyden)= 0.10730E-01
rms(prec ) = 0.13091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3223
4.8148 2.8024 2.2963 1.4887 1.0577 0.9552 0.8290 0.8290 0.6580 0.6580
0.5629 0.5629 0.5384 0.4594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -787751.96591912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.29304808
PAW double counting = 201665.07149335 -200289.52758697
entropy T*S EENTRO = 0.04231800
eigenvalues EBANDS = -30715.70409599
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.53621181 eV
energy without entropy = -1962.57852981 energy(sigma->0) = -1962.55031781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2853
total energy-change (2. order) :-0.2630547E-02 (-0.1872639E-03)
number of electron 1766.9999621 magnetization
augmentation part 344.6614078 magnetization
Broyden mixing:
rms(total) = 0.41370E-02 rms(broyden)= 0.41304E-02
rms(prec ) = 0.61452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3292
5.3465 2.8064 2.2350 1.4594 1.0997 1.0997 0.8332 0.8332 0.8175 0.6263
0.6263 0.5944 0.5678 0.5321 0.4602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -787772.03583355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.28641454
PAW double counting = 201650.49097877 -200275.33911444
entropy T*S EENTRO = 0.04204885
eigenvalues EBANDS = -30695.23786736
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.53884235 eV
energy without entropy = -1962.58089121 energy(sigma->0) = -1962.55285864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) :-0.1787532E-02 (-0.4657575E-04)
number of electron 1766.9999621 magnetization
augmentation part 344.6617977 magnetization
Broyden mixing:
rms(total) = 0.37537E-02 rms(broyden)= 0.37513E-02
rms(prec ) = 0.52933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3362
5.6757 2.8362 2.1772 1.5531 1.5531 1.0683 0.8267 0.8267 0.9170 0.6194
0.6194 0.5911 0.5911 0.5329 0.5329 0.4587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -787778.69982135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.27609037
PAW double counting = 201651.33513105 -200276.22999530
entropy T*S EENTRO = 0.04202104
eigenvalues EBANDS = -30688.51858654
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.54062989 eV
energy without entropy = -1962.58265093 energy(sigma->0) = -1962.55463690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2457
total energy-change (2. order) :-0.2086122E-02 (-0.1542488E-04)
number of electron 1766.9999621 magnetization
augmentation part 344.6622544 magnetization
Broyden mixing:
rms(total) = 0.24670E-02 rms(broyden)= 0.24663E-02
rms(prec ) = 0.37395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
6.2210 2.8985 2.3712 2.0454 1.5390 1.0667 1.0667 0.8461 0.8461 0.7078
0.7078 0.5916 0.5916 0.5775 0.5336 0.5336 0.4569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -787783.24133947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.26133586
PAW double counting = 201653.64817909 -200278.74529101
entropy T*S EENTRO = 0.04207229
eigenvalues EBANDS = -30683.76220361
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.54271601 eV
energy without entropy = -1962.58478830 energy(sigma->0) = -1962.55674010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.2405991E-02 (-0.1746344E-04)
number of electron 1766.9999621 magnetization
augmentation part 344.6626852 magnetization
Broyden mixing:
rms(total) = 0.15810E-02 rms(broyden)= 0.15798E-02
rms(prec ) = 0.23941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
6.6102 3.0817 2.6678 2.1522 1.3184 1.3184 1.0662 0.8455 0.8455 0.7434
0.6557 0.6557 0.6440 0.6440 0.4563 0.5542 0.5542 0.5100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -787787.81227171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.25577567
PAW double counting = 201658.32081966 -200283.56573020
entropy T*S EENTRO = 0.04209449
eigenvalues EBANDS = -30679.04034074
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.54512200 eV
energy without entropy = -1962.58721648 energy(sigma->0) = -1962.55915349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2115
total energy-change (2. order) :-0.1320734E-02 (-0.6927476E-05)
number of electron 1766.9999621 magnetization
augmentation part 344.6612687 magnetization
Broyden mixing:
rms(total) = 0.12564E-02 rms(broyden)= 0.12558E-02
rms(prec ) = 0.17612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4144
6.8669 3.2655 2.7671 2.1718 1.4295 1.4295 0.8449 0.8449 0.9676 0.9676
0.7469 0.7469 0.5923 0.5923 0.6102 0.5413 0.5413 0.4561 0.4913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -787789.60940666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.25600781
PAW double counting = 201659.51213220 -200284.73090060
entropy T*S EENTRO = 0.04208433
eigenvalues EBANDS = -30677.27089065
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.54644273 eV
energy without entropy = -1962.58852706 energy(sigma->0) = -1962.56047084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1989
total energy-change (2. order) :-0.9049048E-03 (-0.3842590E-05)
number of electron 1766.9999621 magnetization
augmentation part 344.6610770 magnetization
Broyden mixing:
rms(total) = 0.86429E-03 rms(broyden)= 0.86394E-03
rms(prec ) = 0.12131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4485
7.1986 3.6706 2.8206 2.2157 1.5370 1.5370 1.1154 1.1154 0.8402 0.8402
0.9099 0.6731 0.6731 0.5870 0.5870 0.6179 0.5465 0.5465 0.4561 0.4830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -787790.62925469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.25614704
PAW double counting = 201659.71052380 -200284.84050760
entropy T*S EENTRO = 0.04208196
eigenvalues EBANDS = -30676.34086899
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.54734764 eV
energy without entropy = -1962.58942960 energy(sigma->0) = -1962.56137496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2034
total energy-change (2. order) :-0.7914902E-03 (-0.4312684E-05)
number of electron 1766.9999621 magnetization
augmentation part 344.6613309 magnetization
Broyden mixing:
rms(total) = 0.54886E-03 rms(broyden)= 0.54851E-03
rms(prec ) = 0.74498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5048
7.5415 4.6265 2.7052 2.4921 1.9033 1.4490 1.2911 1.1338 0.8439 0.8439
0.7863 0.7863 0.7149 0.7149 0.5849 0.5849 0.5844 0.5388 0.5388 0.4560
0.4807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -787791.50423609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.25514186
PAW double counting = 201659.04173155 -200284.08767363
entropy T*S EENTRO = 0.04207046
eigenvalues EBANDS = -30675.54970413
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.54813913 eV
energy without entropy = -1962.59020959 energy(sigma->0) = -1962.56216261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1917
total energy-change (2. order) :-0.3979394E-03 (-0.2293591E-05)
number of electron 1766.9999621 magnetization
augmentation part 344.6612466 magnetization
Broyden mixing:
rms(total) = 0.38278E-03 rms(broyden)= 0.38261E-03
rms(prec ) = 0.48933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5383
7.8610 5.3198 2.7075 2.7075 2.0743 1.3753 1.3753 1.1093 0.8454 0.8454
0.8953 0.8953 0.7235 0.6707 0.6707 0.5871 0.5871 0.5645 0.5645 0.5326
0.4559 0.4752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -787791.84548742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.25400424
PAW double counting = 201657.59822019 -200282.63510572
entropy T*S EENTRO = 0.04206639
eigenvalues EBANDS = -30675.21676558
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.54853707 eV
energy without entropy = -1962.59060345 energy(sigma->0) = -1962.56255920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1710
total energy-change (2. order) :-0.1534688E-03 (-0.8641073E-06)
number of electron 1766.9999621 magnetization
augmentation part 344.6615316 magnetization
Broyden mixing:
rms(total) = 0.22806E-03 rms(broyden)= 0.22790E-03
rms(prec ) = 0.30335E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5468
8.1533 5.6481 2.7397 2.7397 2.1303 1.4867 1.4867 1.0608 1.0608 0.8442
0.8442 0.8487 0.8487 0.6855 0.6855 0.5869 0.5869 0.6001 0.5469 0.5469
0.5169 0.4557 0.4731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -787792.03700426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.25496412
PAW double counting = 201657.50150495 -200282.52769534
entropy T*S EENTRO = 0.04207221
eigenvalues EBANDS = -30675.03706306
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.54869054 eV
energy without entropy = -1962.59076275 energy(sigma->0) = -1962.56271461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1566
total energy-change (2. order) :-0.6651637E-04 (-0.4145417E-06)
number of electron 1766.9999621 magnetization
augmentation part 344.6616476 magnetization
Broyden mixing:
rms(total) = 0.15110E-03 rms(broyden)= 0.15102E-03
rms(prec ) = 0.21197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5595
8.3865 5.8413 2.8898 2.8040 2.2151 1.5471 1.5471 1.1481 1.1481 0.8478
0.8478 0.8617 0.8617 0.8222 0.6718 0.6718 0.5834 0.5834 0.6074 0.5551
0.5449 0.5145 0.4556 0.4723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -787792.16965164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.25548220
PAW double counting = 201657.48742651 -200282.52174046
entropy T*S EENTRO = 0.04207670
eigenvalues EBANDS = -30674.89688120
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.54875705 eV
energy without entropy = -1962.59083375 energy(sigma->0) = -1962.56278262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1602
total energy-change (2. order) :-0.4763491E-04 (-0.4480047E-06)
number of electron 1766.9999621 magnetization
augmentation part 344.6615874 magnetization
Broyden mixing:
rms(total) = 0.13883E-03 rms(broyden)= 0.13878E-03
rms(prec ) = 0.17609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5669
8.5691 6.0304 3.1425 2.7366 2.3013 1.6506 1.6506 1.1610 1.1610 0.8429
0.8429 0.9472 0.9050 0.9050 0.6906 0.6906 0.6661 0.5835 0.5835 0.6003
0.5410 0.5410 0.5058 0.4557 0.4678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -787792.30729100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.25616554
PAW double counting = 201657.43591577 -200282.47382448
entropy T*S EENTRO = 0.04207782
eigenvalues EBANDS = -30674.75637917
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.54880469 eV
energy without entropy = -1962.59088250 energy(sigma->0) = -1962.56283063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1485
total energy-change (2. order) :-0.2031584E-04 (-0.1899279E-06)
number of electron 1766.9999621 magnetization
augmentation part 344.6615230 magnetization
Broyden mixing:
rms(total) = 0.89431E-04 rms(broyden)= 0.89403E-04
rms(prec ) = 0.11807E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5765
8.6977 6.1663 3.3857 2.7505 2.4059 1.8662 1.4791 1.4791 1.0392 1.0392
0.8404 0.8404 0.9219 0.9219 0.8568 0.6766 0.6766 0.6883 0.5849 0.5849
0.5854 0.5437 0.5437 0.4916 0.4556 0.4664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -787792.37866699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.25604367
PAW double counting = 201657.49163461 -200282.53407928
entropy T*S EENTRO = 0.04207601
eigenvalues EBANDS = -30674.68036387
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.54882500 eV
energy without entropy = -1962.59090102 energy(sigma->0) = -1962.56285034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1386
total energy-change (2. order) :-0.9925338E-05 (-0.1428672E-06)
number of electron 1766.9999621 magnetization
augmentation part 344.6615230 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 624917.43215336
-Hartree energ DENC = -787792.43149929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.25575262
PAW double counting = 201657.49986717 -200282.54649971
entropy T*S EENTRO = 0.04207293
eigenvalues EBANDS = -30674.62305948
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962.54883493 eV
energy without entropy = -1962.59090786 energy(sigma->0) = -1962.56285924
--------------------------------------------------------------------------------------------------------
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 -81.6206 7 -81.5662 8 -81.4669 9 -81.7107 10 -81.2357
11 -81.6182 12 -81.2493 13 -81.3096 14 -81.6401 15 -81.5660
16 -81.5102 17 -81.6964 18 -81.2359 19 -81.5772 20 -81.2596
21 -81.3015 22 -81.6304 23 -81.5653 24 -81.4271 25 -81.6936
26 -81.2353 27 -81.6027 28 -81.2517 29 -81.3060 30 -81.6342
31 -81.5670 32 -81.4780 33 -81.6039 34 -81.2406 35 -81.5877
36 -81.3221 37 -81.3051 38 -81.7570 39 -81.5670 40 -81.1731
41 -81.4080 42 -81.2360 43 -81.6026 44 -81.2514 45 -81.3147
46 -81.6269 47 -81.5683 48 -81.4657 49 -81.6749 50 -81.2348
51 -81.5792 52 -81.2669 53 -81.3011 54 -81.6397 55 -81.5650
56 -81.4231 57 -81.3472 58 -81.2356 59 -81.6183 60 -81.2767
61 -81.3189 62 -81.6733 63 -81.5660 64 -81.5766 65 -81.5176
66 -81.2347 67 -81.5887 68 -81.2522 69 -81.3113 70 -81.6001
71 -81.5662 72 -81.4432 73 -75.3802 74 -74.7579 75 -74.7498
76 -75.3857 77 -75.0366 78 -74.2027 79 -74.2902 80 -75.0647
81 -74.4779 82 -74.6105 83 -74.6119 84 -74.4734 85 -73.9277
86 -74.7281 87 -74.6819 88 -73.9285 89 -75.4292 90 -74.7570
91 -74.7504 92 -75.3310 93 -75.0606 94 -74.1627 95 -74.2906
96 -75.0443 97 -74.4733 98 -74.6049 99 -74.6185 100 -74.4747
101 -73.9275 102 -74.6767 103 -74.7403 104 -73.9294 105 -75.3853
106 -74.7604 107 -74.7480 108 -75.4072 109 -75.0645 110 -74.1907
111 -74.2760 112 -75.0689 113 -74.4721 114 -74.6105 115 -74.5906
116 -74.4755 117 -73.9274 118 -74.5683 119 -74.7221 120 -73.9298
121 -75.3921 122 -74.7565 123 -74.7502 124 -75.3856 125 -75.0509
126 -74.1716 127 -74.2770 128 -75.0542 129 -74.4726 130 -74.5944
131 -74.5937 132 -74.4715 133 -73.9287 134 -74.6876 135 -74.6982
136 -73.9269 137 -74.9303 138 -74.7588 139 -74.7486 140 -75.3708
141 -74.9492 142 -74.2358 143 -74.2757 144 -75.0654 145 -74.4909
146 -74.6144 147 -74.5914 148 -74.4770 149 -73.9293 150 -74.4614
151 -74.6455 152 -73.9261 153 -75.3764 154 -74.7591 155 -74.7507
156 -74.9326 157 -75.0683 158 -74.1736 159 -74.3466 160 -74.9275
161 -74.4758 162 -74.5545 163 -74.5966 164 -74.4934 165 -73.9291
166 -74.6055 167 -74.4925 168 -73.9268 169 -75.3824 170 -74.7573
171 -74.7489 172 -75.3598 173 -75.0671 174 -74.1886 175 -74.2808
176 -75.0250 177 -74.4729 178 -74.6208 179 -74.5861 180 -74.4760
181 -73.9252 182 -74.6852 183 -74.6893 184 -73.9276 185 -75.3815
186 -74.7569 187 -74.7506 188 -75.3974 189 -75.0583 190 -74.2080
191 -74.3114 192 -75.0723 193 -74.4814 194 -74.6269 195 -74.6092
196 -74.4753 197 -73.9243 198 -74.7684 199 -74.5301 200 -73.9252
201 -75.2949 202 -74.7575 203 -74.7480 204 -75.3950 205 -75.0210
206 -74.1698 207 -74.3068 208 -75.0411 209 -74.4752 210 -74.5994
211 -74.5810 212 -74.4758 213 -73.9267 214 -74.7057 215 -74.3517
216 -73.9260 217 -74.5054 218 -88.8863 219 -53.0995 220 -53.0651
221 -53.0623 222 -37.1937 223 -37.1210 224 -37.6908 225 -37.3096
226 -37.1320 227 -37.8833 228 -37.5901 229 -36.9855 230 -36.9864
231 -37.4559 232 -93.8645
E-fermi : -0.3605 XC(G=0): -6.4387 alpha+bet : -6.7684
k-point 1 : 0.0000 0.0000 0.0000
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-0.000 -0.002 -0.000 -0.000 -0.000 -0.002 -0.000 -0.001 -0.003 0.008 0.003 0.012 -1.141 0.002 -0.005 -0.002
------------------------ 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 705493.22668705252.87557************ 74.61299 -42.37517 26.82851
Hartree753430.42706753248.76014************ -9.99889 -19.46895 -14.16449
E(xc) -9018.07149 -9018.96403 -9029.04720 0.05787 -0.15584 0.13585
Local ************************************ -60.68920 63.63255 -18.10101
n-local -5686.06581 -5676.82183 -5563.98790 11.41622 5.56947 -2.03275
augment 5279.80054 5280.01389 5157.36000 0.58934 -1.75668 1.18510
Kinetic 32349.21501 32385.18659 31935.08400 -11.17773 -6.93763 6.83756
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -87.0499764 -81.7437446 -113.2623175 4.8106026 -1.4922396 0.6887766
in kB -29.4177417 -27.6245493 -38.2759621 1.6256990 -0.5042887 0.2327657
external PRESSURE = -31.7727510 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
-----------------------------------------------------------------------------------------------
0.108E+01 0.282E+01 -.328E+04 -.114E+01 -.284E+01 0.328E+04 0.568E-01 -.337E-02 -.229E+01 0.334E-04 -.148E-04 0.439E-03
0.262E+01 0.264E+01 0.319E+04 -.262E+01 -.263E+01 -.319E+04 0.362E-03 0.117E-01 0.129E+01 0.335E-04 0.608E-04 -.374E-03
0.877E+01 -.743E+01 -.604E+03 -.871E+01 0.732E+01 0.607E+03 -.650E-01 0.107E+00 -.238E+01 0.520E-04 0.501E-05 -.121E-03
0.295E+01 0.148E+01 0.712E+03 -.275E+01 -.166E+01 -.713E+03 -.326E-01 0.375E-01 0.281E+00 0.116E-03 0.230E-03 -.113E-03
0.148E+01 -.422E+00 0.187E+04 -.161E+01 0.531E+00 -.186E+04 0.462E-01 -.466E-01 -.732E+00 0.155E-03 0.720E-04 -.262E-03
0.131E+02 0.676E+01 -.174E+04 -.128E+02 -.694E+01 0.173E+04 -.280E+00 0.167E+00 0.204E+01 0.126E-03 0.166E-03 -.200E-03
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0.252E+02 0.292E+02 -.413E+04 -.253E+02 -.294E+02 0.412E+04 0.166E+00 0.104E+00 0.616E+01 0.107E-03 0.154E-03 0.742E-03
0.218E+01 0.204E+02 -.325E+04 -.214E+01 -.204E+02 0.325E+04 -.141E-01 -.217E-01 -.211E+01 0.106E-03 0.139E-03 0.381E-03
0.319E+01 0.249E+00 0.319E+04 -.320E+01 -.248E+00 -.319E+04 0.276E-03 -.296E-02 0.128E+01 -.424E-04 -.611E-04 0.182E-03
0.636E+01 0.247E+01 -.590E+03 -.625E+01 -.248E+01 0.593E+03 -.103E+00 -.808E-02 -.230E+01 0.568E-04 0.162E-03 -.276E-03
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0.704E+00 0.153E+01 0.187E+04 -.792E+00 -.143E+01 -.187E+04 0.346E-01 -.315E-01 -.710E+00 0.119E-03 0.139E-03 -.439E-04
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0.383E+01 -.175E+02 -.326E+04 -.400E+01 0.175E+02 0.326E+04 0.161E+00 0.277E-01 -.213E+01 -.457E-04 -.190E-03 0.361E-03
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0.228E+01 -.329E+01 0.187E+04 -.239E+01 0.342E+01 -.186E+04 0.459E-01 -.310E-01 -.755E+00 0.155E-03 -.256E-03 -.625E-04
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0.612E+02 0.706E+02 -.320E+04 -.604E+02 -.698E+02 0.320E+04 -.795E+00 -.798E+00 -.224E+01 -.124E-03 -.776E-04 0.350E-03
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0.726E+01 -.990E+01 -.564E+03 -.720E+01 0.983E+01 0.566E+03 -.538E-01 0.736E-01 -.224E+01 0.605E-04 -.184E-03 -.303E-03
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0.154E+01 -.210E+01 0.187E+04 -.171E+01 0.228E+01 -.187E+04 0.468E-01 -.465E-01 -.691E+00 0.591E-05 -.217E-03 0.451E-04
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0.453E+01 -.575E+01 0.429E+04 -.453E+01 0.575E+01 -.428E+04 -.119E-01 0.118E-01 -.770E+01 -.269E-03 0.230E-03 0.504E-03
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0.385E+02 0.472E+02 -.214E+04 -.367E+02 -.498E+02 0.216E+04 -.187E+01 0.264E+01 -.130E+02 -.723E-05 -.804E-04 0.368E-03
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0.693E+02 0.176E+02 -.180E+03 -.771E+02 -.175E+02 0.183E+03 0.580E+01 0.784E-01 -.233E+01 0.979E-06 -.364E-04 -.825E-04
-.282E+02 0.508E+02 -.584E+02 0.317E+02 -.568E+02 0.609E+02 -.276E+01 0.504E+01 -.184E+01 0.102E-04 -.136E-04 -.188E-03
-.314E+02 -.502E+02 -.571E+02 0.347E+02 0.550E+02 0.589E+02 -.286E+01 -.458E+01 -.161E+01 0.816E-05 0.199E-04 -.186E-03
0.549E+02 -.406E+01 -.578E+02 -.632E+02 0.452E+01 0.620E+02 0.568E+01 -.374E+00 -.302E+01 0.163E-04 0.832E-05 -.189E-03
0.679E+02 -.251E+02 -.181E+03 -.752E+02 0.258E+02 0.184E+03 0.565E+01 -.730E+00 -.205E+01 0.114E-05 0.406E-04 -.750E-04
-.211E+02 -.669E+02 -.181E+03 0.241E+02 0.714E+02 0.182E+03 -.281E+01 -.442E+01 -.157E+01 -.117E-04 0.256E-04 -.618E-04
0.189E+02 -.243E+02 -.196E+03 -.192E+02 0.244E+02 0.188E+03 0.177E+00 0.139E+00 0.625E+01 -.107E-04 0.247E-04 0.457E-04
-.775E+02 0.407E+01 -.323E+03 0.780E+02 -.430E+01 0.324E+03 -.441E+01 0.466E+00 -.114E+01 -.295E-04 0.512E-05 0.799E-04
-.199E+03 0.234E+02 -.132E+04 0.202E+03 -.237E+02 0.132E+04 -.498E+01 0.564E+00 0.349E+00 0.107E-03 -.563E-04 -.145E-03
-----------------------------------------------------------------------------------------------
-.249E+02 -.701E+01 0.135E+03 -.338E-11 0.135E-11 -.127E-10 0.250E+02 0.698E+01 -.135E+03 -.160E-03 0.153E-03 0.677E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.07473 2.29547 14.59064 -0.006693 -0.028378 -0.013629
2.37489 4.60562 6.72007 -0.006208 0.020082 -2.351455
0.10346 2.26378 11.35778 -0.006848 -0.005360 -0.006761
2.37489 4.60562 9.66206 0.166719 -0.145839 -0.852214
0.06900 2.29973 8.19106 -0.075306 0.062958 1.421612
2.42126 4.58475 12.52959 0.007427 -0.016225 -0.001292
0.06900 2.29973 5.24907 0.004753 -0.009901 3.262135
2.39849 4.60459 15.39865 0.028682 -0.033399 -0.048906
0.09872 6.87883 14.55629 0.032934 -0.055244 -0.094028
2.37489 9.21740 6.72007 -0.013412 -0.001851 -2.351176
0.10230 6.88312 11.35262 0.005555 -0.015770 -0.012850
2.37489 9.21740 9.66206 0.203831 -0.232200 -0.917120
0.06900 6.91151 8.19106 -0.053787 0.070854 1.395780
2.41568 9.17513 12.53126 0.018317 0.002753 -0.038342
0.06900 6.91151 5.24907 -0.002350 -0.002084 3.265630
2.37731 9.21535 15.40153 0.036621 0.011508 -0.058689
0.06824 11.51669 14.57725 -0.008883 0.083634 -0.020293
2.37489 13.82918 6.72007 -0.014204 0.009484 -2.346922
0.09913 11.48323 11.36203 -0.004181 0.008195 -0.012146
2.37489 13.82918 9.66206 0.195476 -0.206640 -0.943874
0.06900 11.52329 8.19106 -0.063232 0.100142 1.454296
2.39689 13.80333 12.52387 0.008738 0.003461 -0.011150
0.06900 11.52329 5.24907 0.006329 0.007006 3.265208
2.37268 13.82731 15.40085 0.015205 0.024079 -0.024679
4.68368 2.29300 14.57069 0.032614 -0.032738 -0.002084
6.98667 4.60562 6.72007 -0.003320 0.014370 -2.355633
4.70904 2.27581 11.35357 0.013143 -0.020003 0.030720
6.98667 4.60562 9.66206 0.190921 -0.209674 -0.905597
4.68078 2.29973 8.19106 -0.065736 0.048446 1.409363
7.02424 4.56871 12.53070 0.001123 -0.007054 0.002240
4.68078 2.29973 5.24907 -0.011263 -0.012350 3.269805
6.99800 4.59887 15.40142 0.027886 -0.001242 0.006130
4.73018 6.94892 14.60323 0.073015 0.015304 -0.045125
6.98667 9.21740 6.72007 -0.001568 -0.000357 -2.387195
4.73777 6.89157 11.37041 0.015134 0.004639 0.008414
6.98667 9.21740 9.66206 0.231217 -0.214685 -0.290513
4.68078 6.91151 8.19106 -0.125157 0.049390 1.486257
7.02017 9.17498 12.62670 0.029223 0.035226 0.040879
4.68078 6.91151 5.24907 -0.004940 -0.005441 3.279484
6.98655 9.23604 15.63777 -0.094937 0.077924 -0.393169
4.63223 11.56578 14.50044 0.071306 -0.001480 -0.002950
6.98667 13.82918 6.72007 0.005684 0.016052 -2.348981
4.72236 11.48002 11.34365 0.009447 0.005636 -0.005324
6.98667 13.82918 9.66206 0.230648 -0.184753 -0.907129
4.68078 11.52329 8.19106 -0.128752 0.127770 1.341620
7.01390 13.80404 12.52926 0.082620 -0.071446 0.031295
4.68078 11.52329 5.24907 -0.007254 0.010488 3.270888
6.98093 13.82707 15.40166 0.091543 -0.078770 0.003596
9.30247 2.29030 14.57401 -0.012653 -0.031840 0.008570
11.59845 4.60562 6.72007 -0.016055 0.011107 -2.358886
9.33042 2.26054 11.35963 -0.008209 -0.010702 0.005976
11.59845 4.60562 9.66206 0.208972 -0.223847 -0.947894
9.29256 2.29973 8.19106 -0.090078 0.074848 1.451272
11.64474 4.56021 12.52547 -0.012590 -0.011616 -0.021046
9.29256 2.29973 5.24907 0.002760 -0.001002 3.267697
11.60500 4.59767 15.40245 -0.029995 -0.023479 0.006718
9.34538 6.87085 14.50995 -0.062958 -0.044120 -0.002269
11.59845 9.21740 6.72007 -0.012088 0.006053 -2.371016
9.32577 6.88419 11.34276 -0.012619 0.006586 0.007115
11.59845 9.21740 9.66206 0.204754 -0.172497 -0.813084
9.29256 6.91151 8.19106 -0.069549 0.049177 1.325008
11.63581 9.18389 12.54683 -0.056128 0.065977 -0.055385
9.29256 6.91151 5.24907 0.005274 0.003346 3.246544
11.62754 9.18549 15.43943 -0.682970 0.701470 -0.411535
9.23219 11.50565 14.55633 0.415233 -0.359400 0.432836
11.59845 13.82918 6.72007 -0.019798 0.006357 -2.352436
9.31356 11.46167 11.35923 -0.052178 0.046148 0.123417
11.59845 13.82918 9.66206 0.190665 -0.220471 -0.818626
9.29256 11.52329 8.19106 -0.059001 0.142341 1.429728
11.62411 13.77912 12.53043 -0.035608 -0.012623 0.023987
9.29256 11.52329 5.24907 0.006085 0.003325 3.261907
11.59618 13.81517 15.39890 -0.087768 -0.047897 -0.007373
1.46165 3.66756 14.19345 0.008187 0.011258 0.014879
3.67587 3.30463 6.72007 2.310509 -2.323161 -0.854269
1.07390 1.29482 6.72007 -2.301759 2.302943 -0.853294
3.30746 0.91789 14.17889 -0.009639 -0.006573 0.013437
1.47314 3.68623 11.21263 0.004317 0.001844 -0.002503
3.67587 3.30463 9.66206 1.703613 -1.712907 0.079492
1.07390 1.29482 9.66206 -1.821995 1.827813 0.267525
3.29042 0.90575 11.20365 -0.010948 -0.006554 -0.001086
1.36998 3.60071 8.19106 1.807868 1.820401 0.151738
3.78662 3.20125 12.71296 -0.012304 0.006912 -0.000352
0.99158 1.37771 12.70757 -0.003405 0.003862 0.000034
3.37979 0.99874 8.19106 -1.808961 -1.798073 0.140020
1.36998 3.60071 5.24907 -0.349849 -0.342707 -0.225736
3.70317 3.26894 15.78183 -0.026927 0.032225 0.028886
1.05740 1.31264 15.79758 0.008305 -0.002532 0.013096
3.37979 0.99874 5.24907 0.352158 0.349388 -0.230300
1.46061 8.27368 14.18452 -0.018437 -0.013551 0.017619
3.67587 7.91641 6.72007 2.310108 -2.314155 -0.856287
1.07390 5.90660 6.72007 -2.302593 2.305480 -0.850759
3.31859 5.52627 14.18599 -0.020554 -0.011118 0.022637
1.47015 8.29257 11.20228 0.006529 0.001717 0.008722
3.67587 7.91641 9.66206 1.710736 -1.659169 0.045303
1.07390 5.90660 9.66206 -1.787424 1.792754 0.257963
3.30036 5.51567 11.20658 -0.006732 -0.001466 0.000877
1.36998 8.21249 8.19106 1.788643 1.796413 0.135125
3.78733 7.81439 12.71773 -0.020643 0.007524 0.005639
0.99494 5.99168 12.71011 -0.018570 0.020060 0.030940
3.37979 5.61052 8.19106 -1.805592 -1.799605 0.143726
1.36998 8.21249 5.24907 -0.346940 -0.351545 -0.226714
3.67995 7.89932 15.79940 -0.022953 0.031798 0.067718
1.07093 5.90486 15.78433 -0.018615 0.027892 0.007351
3.37979 5.61052 5.24907 0.353081 0.355523 -0.229815
1.44910 12.89678 14.17770 -0.016002 -0.024435 0.008894
3.67587 12.52819 6.72007 2.319247 -2.318063 -0.849397
1.07390 10.51838 6.72007 -2.298596 2.308399 -0.856700
3.26660 10.14679 14.16192 -0.023160 -0.018341 0.017668
1.46276 12.91285 11.20385 -0.000992 -0.004564 -0.004420
3.67587 12.52819 9.66206 1.698177 -1.696945 0.036136
1.07390 10.51838 9.66206 -1.807508 1.809919 0.276581
3.29479 10.12155 11.20514 -0.013323 -0.009392 0.012425
1.36998 12.82427 8.19106 1.802604 1.809382 0.136449
3.77377 12.42917 12.68132 -0.009066 0.001198 -0.009336
0.98341 10.59382 12.70188 -0.000504 -0.007030 0.014311
3.37979 10.22230 8.19106 -1.786072 -1.795963 0.142583
1.36998 12.82427 5.24907 -0.347798 -0.351196 -0.227447
3.66323 12.53669 15.79035 -0.017733 0.012191 0.040311
1.06014 10.53037 15.78460 -0.002274 -0.021788 0.048849
3.37979 10.22230 5.24907 0.356230 0.341543 -0.234578
6.06546 3.66196 14.18972 0.001663 0.010277 0.007570
8.28765 3.30463 6.72007 2.310652 -2.322345 -0.857531
5.68568 1.29482 6.72007 -2.314078 2.303448 -0.853549
7.92100 0.91746 14.18937 0.008230 0.027007 -0.005408
6.07739 3.68460 11.20286 0.003549 0.007676 -0.001793
8.28765 3.30463 9.66206 1.688676 -1.692514 0.045310
5.68568 1.29482 9.66206 -1.820633 1.803367 0.256759
7.91049 0.89730 11.20357 -0.000392 0.011305 -0.013932
5.98176 3.60071 8.19106 1.803416 1.812139 0.137958
8.39194 3.18996 12.70251 0.004194 0.002609 -0.005172
5.60472 1.38453 12.70053 -0.005223 0.009161 -0.020596
7.99157 0.99874 8.19106 -1.802919 -1.802088 0.133376
5.98176 3.60071 5.24907 -0.341078 -0.344307 -0.227565
8.31271 3.26825 15.78180 -0.008730 0.008835 0.002855
5.66924 1.30893 15.78562 -0.038844 0.038709 0.007355
7.99157 0.99874 5.24907 0.350885 0.347026 -0.224467
6.05939 8.27084 14.28094 -0.106179 -0.067664 -0.027559
8.28765 7.91641 6.72007 2.313138 -2.312647 -0.839265
5.68568 5.90660 6.72007 -2.311706 2.302712 -0.854648
7.93363 5.48137 14.16409 0.004920 0.009868 0.007878
6.09140 8.30484 11.24452 -0.017002 -0.013766 -0.010355
8.28765 7.91641 9.66206 1.682067 -1.670394 0.112169
5.68568 5.90660 9.66206 -1.788137 1.836306 0.289574
7.90682 5.51050 11.20616 -0.001434 -0.000685 -0.000254
5.98176 8.21249 8.19106 1.854720 1.852981 0.200261
8.40086 7.80463 12.71057 0.020421 -0.013012 -0.010406
5.61244 5.99017 12.71466 -0.004216 -0.001317 0.003854
7.99157 5.61052 8.19106 -1.787272 -1.773248 0.146355
5.98176 8.21249 5.24907 -0.340168 -0.349263 -0.224506
8.37476 7.82999 15.61257 0.137349 -0.048008 -0.060612
5.67904 5.89114 15.79920 -0.017314 0.003076 0.019769
7.99157 5.61052 5.24907 0.350727 0.353530 -0.224852
6.05399 12.93351 14.16403 -0.031847 -0.009896 -0.008970
8.28765 12.52819 6.72007 2.316211 -2.311897 -0.850124
5.68568 10.51838 6.72007 -2.311251 2.310421 -0.843822
7.93002 10.14577 14.27349 -0.072807 -0.068853 -0.062063
6.08307 12.90943 11.20682 -0.017731 -0.000890 -0.016465
8.28765 12.52819 9.66206 1.674796 -1.731821 0.042700
5.68568 10.51838 9.66206 -1.797837 1.796878 0.332443
7.89856 10.11372 11.24679 -0.027681 -0.032700 -0.005673
5.98176 12.82427 8.19106 1.796562 1.784476 0.144338
8.39152 12.41788 12.72166 -0.006693 0.008411 -0.032991
5.59630 10.60569 12.70490 -0.017644 0.004451 -0.017061
7.99157 10.22230 8.19106 -1.845597 -1.850668 0.204751
5.98176 12.82427 5.24907 -0.342889 -0.356805 -0.231949
8.30423 12.52591 15.78308 -0.158019 0.156176 0.043744
5.59900 10.58625 15.61361 -0.118324 0.047182 -0.025531
7.99157 10.22230 5.24907 0.347937 0.338762 -0.219421
10.68104 3.66150 14.17926 0.013168 0.017062 0.009467
12.89943 3.30463 6.72007 2.325518 -2.325943 -0.851831
10.29746 1.29482 6.72007 -2.302186 2.300324 -0.856739
12.53583 0.91325 14.19425 0.022918 0.016320 -0.002330
10.69967 3.67645 11.20340 0.003978 0.005848 0.003301
12.89943 3.30463 9.66206 1.723429 -1.719216 0.054328
10.29746 1.29482 9.66206 -1.797938 1.794547 0.262247
12.51909 0.89620 11.21185 0.012130 0.010525 -0.011201
10.59354 3.60071 8.19106 1.804923 1.822224 0.145951
13.00963 3.19480 12.71146 -0.001414 0.006710 0.005971
10.21218 1.37335 12.71207 -0.000508 0.009876 -0.009885
12.60335 0.99874 8.19106 -1.814032 -1.796436 0.142097
10.59354 3.60071 5.24907 -0.353245 -0.345310 -0.221349
12.93193 3.27070 15.79485 0.003629 0.011323 0.008903
10.28712 1.30549 15.78321 -0.004152 0.020927 -0.011984
12.60335 0.99874 5.24907 0.344098 0.350702 -0.224289
10.72662 8.27219 14.18303 0.135420 0.052591 0.078258
12.89943 7.91641 6.72007 2.324381 -2.314499 -0.850535
10.29746 5.90660 6.72007 -2.309148 2.309866 -0.840932
12.54284 5.51448 14.17497 0.030585 0.029384 0.012066
10.69535 8.30146 11.21273 0.009849 0.002155 0.011748
12.89943 7.91641 9.66206 1.708540 -1.707499 0.096672
10.29746 5.90660 9.66206 -1.816295 1.830416 0.278256
12.52735 5.50535 11.20314 0.006727 0.002692 0.002186
10.59354 8.21249 8.19106 1.788695 1.802174 0.165621
13.01330 7.81237 12.69819 0.009073 -0.006903 0.013794
10.22683 5.98028 12.67377 0.006643 0.002277 -0.003796
12.60335 5.61052 8.19106 -1.815019 -1.793797 0.149510
10.59354 8.21249 5.24907 -0.355248 -0.352761 -0.220670
12.95518 7.87268 15.75048 0.014062 -0.005247 0.221304
10.32412 5.87851 15.79620 0.022417 0.014721 0.001093
12.60335 5.61052 5.24907 0.345732 0.354032 -0.222174
10.67939 12.89571 14.18251 0.072549 0.092807 -0.027444
12.89943 12.52819 6.72007 2.323399 -2.309910 -0.858245
10.29746 10.51838 6.72007 -2.303813 2.311749 -0.848207
12.53807 10.13954 14.20939 -0.025709 -0.146148 0.072172
10.68807 12.90392 11.20715 0.020460 0.017072 -0.010890
12.89943 12.52819 9.66206 1.678674 -1.679016 0.033323
10.29746 10.51838 9.66206 -1.845785 1.791119 0.307119
12.51637 10.12540 11.20849 0.002483 -0.011941 0.012757
10.59354 12.82427 8.19106 1.785204 1.792516 0.137199
13.00270 12.41682 12.71651 0.016007 -0.020330 0.008681
10.21192 10.59583 12.71243 0.038141 -0.031881 -0.067233
12.60335 10.22230 8.19106 -1.828520 -1.824324 0.153655
10.59354 12.82427 5.24907 -0.353812 -0.352474 -0.222427
12.93147 12.51178 15.78278 0.065127 -0.049867 -0.009713
10.30042 10.54181 15.77976 0.197112 -0.295936 -0.260881
12.60335 10.22230 5.24907 0.344411 0.339656 -0.220597
7.02919 9.23629 17.46771 3.962985 -0.274256 0.904303
6.35328 9.11428 20.57985 1.723390 -0.536571 -1.393287
5.46616 7.59061 20.04397 1.839587 0.191188 0.338283
6.54963 9.18579 22.33226 1.943422 0.458325 0.376275
5.64211 10.67913 20.00809 1.423341 0.527232 -0.090957
5.38560 7.55657 19.00461 -0.181492 -0.017804 -2.131346
5.94575 6.67554 20.34634 0.459699 -0.548969 0.369220
4.50456 7.59794 20.44540 -2.050237 0.134346 0.956441
7.03066 8.29989 22.65930 0.792641 -1.001157 0.710468
7.10040 10.06908 22.63687 0.455626 0.236642 0.164814
5.63170 9.24249 22.79461 -2.615552 0.088923 1.185024
4.66240 10.78246 20.38086 -1.650595 0.016405 0.722709
6.20970 11.55677 20.33631 0.161525 0.022264 0.003137
5.59867 10.66176 18.95342 -0.083903 0.232469 -1.600939
8.13467 9.12385 17.71235 -3.908703 0.244587 -0.259935
8.97603 8.86105 20.00830 -2.114876 0.230840 0.247693
-----------------------------------------------------------------------------------
total drift: 0.035089 -0.023147 -0.145678
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1962.5488349280 eV
energy without entropy= -1962.5909078555 energy(sigma->0) = -1962.56285924
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 %