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 2024.07.01 04:57:17
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
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 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
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
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!!)
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 0.997 0.163 0.584- 182 1.80 87 1.81 172 1.96 73 2.02 178 2.18 83 2.18 3 3.09 8 3.36
24 3.45
2 0.168 0.333 0.275- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.004 0.167 0.459- 83 1.85 178 1.86 77 1.94 176 2.02 79 2.14 174 2.16 5 3.09 1 3.09
4 0.168 0.333 0.394- 78 1.84 95 1.84 77 1.98 96 1.98 100 2.05 81 2.05 2 2.94 6 2.98
5 0.002 0.167 0.334- 180 1.84 81 1.84 79 2.05 174 2.05 75 2.05 170 2.05 7 2.94 3 3.09
6 0.170 0.336 0.514- 96 1.93 92 1.95 99 1.96 82 1.97 77 2.00 73 2.03 8 2.96 4 2.98
7 0.002 0.167 0.215- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.159 0.320 0.633- 218 1.84 73 1.85 86 1.86 103 1.98 92 2.05 6 2.96 1 3.36 25 3.44
9 0.003 0.501 0.585- 103 1.80 198 1.82 188 1.98 89 1.99 99 2.19 194 2.20 11 3.10 16 3.32
56 3.34
10 0.168 0.667 0.275- 90 1.84 107 1.84 101 2.05 120 2.05 116 2.05 97 2.05 12 2.94
11 0.003 0.503 0.459- 194 1.85 99 1.86 93 1.95 192 2.00 190 2.15 95 2.17 13 3.10 9 3.10
12 0.168 0.667 0.394- 94 1.84 111 1.84 93 1.97 112 1.99 97 2.05 116 2.05 10 2.94 14 2.98
13 0.002 0.500 0.334- 97 1.84 196 1.84 190 2.05 95 2.05 186 2.05 91 2.05 15 2.94 11 3.10
14 0.173 0.673 0.514- 112 1.91 108 1.92 115 1.96 98 1.98 93 2.02 89 2.03 16 2.93 12 2.98
43 3.46
15 0.002 0.500 0.215- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.159 0.662 0.632- 89 1.84 219 1.88 119 1.90 102 1.91 108 2.04 14 2.93 9 3.32 33 3.45
17 3.45
17 0.000 0.836 0.586- 214 1.80 119 1.81 105 1.98 204 1.99 210 2.18 115 2.24 19 3.13 24 3.33
64 3.42 16 3.45 72 3.47
18 0.168 1.000 0.275- 106 1.84 75 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.999 0.832 0.460- 115 1.86 210 1.87 208 1.93 109 2.02 206 2.16 111 2.17 21 3.11 17 3.13
20 0.168 1.000 0.394- 110 1.84 79 1.84 109 1.98 80 1.98 84 2.05 113 2.05 18 2.94 22 2.95
21 0.002 0.833 0.334- 113 1.84 212 1.84 206 2.05 111 2.05 202 2.05 107 2.05 23 2.94 19 3.11
22 0.170 0.001 0.513- 80 1.94 109 1.95 114 1.96 83 1.97 105 1.98 76 1.99 20 2.95 24 2.99
23 0.002 0.833 0.215- 117 1.84 216 1.84 202 2.05 107 2.05 21 2.94
24 0.160 0.996 0.633- 220 1.84 87 1.87 105 1.90 118 1.94 76 2.00 22 2.99 17 3.33 1 3.45
25 0.333 0.162 0.587- 135 1.81 86 1.82 76 1.95 121 2.01 131 2.22 82 2.24 27 3.14 32 3.34
48 3.44 8 3.44
26 0.502 0.333 0.275- 139 1.84 122 1.84 133 2.05 152 2.05 148 2.05 129 2.05 28 2.94
27 0.336 0.169 0.461- 82 1.86 131 1.86 125 1.94 80 2.00 78 2.18 127 2.19 29 3.13 25 3.14
28 0.502 0.333 0.394- 143 1.84 126 1.84 125 1.98 144 1.99 129 2.05 148 2.05 26 2.94 30 2.99
29 0.335 0.167 0.334- 84 1.84 129 1.84 127 2.05 78 2.05 123 2.05 74 2.05 31 2.94 27 3.13
30 0.505 0.337 0.514- 140 1.91 144 1.92 130 1.97 147 1.97 125 2.02 121 2.06 32 2.97 28 2.99
31 0.335 0.167 0.215- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.489 0.326 0.634- 221 1.83 121 1.85 151 1.88 134 1.95 140 2.08 30 2.97 25 3.34 33 3.44
33 0.331 0.499 0.588- 102 1.81 151 1.82 92 1.97 137 2.00 98 2.22 147 2.24 35 3.15 40 3.33
32 3.44 16 3.45
34 0.502 0.667 0.275- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.336 0.501 0.461- 98 1.86 147 1.86 141 1.94 96 2.00 94 2.18 143 2.19 37 3.13 33 3.15
36 0.502 0.667 0.394- 142 1.84 159 1.84 160 1.98 141 1.99 145 2.05 164 2.05 34 2.94 38 2.98
37 0.335 0.500 0.334- 100 1.84 145 1.84 94 2.05 143 2.05 90 2.05 139 2.05 39 2.94 35 3.13
38 0.503 0.668 0.514- 160 1.93 156 1.93 163 1.96 146 1.97 141 1.99 137 2.03 36 2.98 40 2.98
39 0.335 0.500 0.215- 104 1.84 149 1.84 90 2.05 139 2.05 37 2.94
40 0.491 0.658 0.634- 217 1.87 137 1.87 167 1.89 150 1.94 156 2.03 38 2.98 33 3.33
41 0.337 0.836 0.584- 118 1.79 167 1.81 153 1.98 108 2.01 114 2.18 163 2.21 43 3.11
42 0.502 1.000 0.275- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.337 0.834 0.459- 163 1.86 114 1.87 157 1.96 112 1.98 159 2.15 110 2.16 45 3.09 41 3.11
14 3.46
44 0.502 1.000 0.394- 127 1.84 158 1.84 157 1.98 128 1.98 132 2.05 161 2.05 42 2.94 46 3.00
45 0.335 0.833 0.334- 116 1.84 161 1.84 110 2.05 159 2.05 106 2.05 155 2.05 47 2.94 43 3.09
46 0.500 0.998 0.515- 153 1.88 157 1.95 162 1.97 131 1.97 128 2.02 124 2.04 48 2.96 44 3.00
47 0.335 0.833 0.215- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.511 0.011 0.634- 222 1.85 124 1.85 135 1.89 166 1.91 153 2.11 46 2.96 49 3.38 25 3.44
65 3.46
49 0.673 0.172 0.585- 134 1.80 183 1.81 169 1.96 124 2.02 130 2.20 179 2.21 51 3.12 48 3.38
72 3.45
50 0.835 0.333 0.275- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.666 0.165 0.460- 130 1.86 179 1.86 128 1.92 173 2.02 126 2.16 175 2.17 53 3.10 49 3.12
52 0.835 0.333 0.394- 191 1.84 174 1.84 173 1.97 192 1.98 177 2.05 196 2.05 54 2.92 50 2.94
53 0.668 0.167 0.334- 132 1.84 177 1.84 175 2.05 126 2.05 171 2.05 122 2.05 55 2.94 51 3.10
54 0.836 0.333 0.511- 173 1.91 192 1.93 178 1.96 169 1.96 195 1.98 188 2.03 52 2.92 56 2.97
55 0.668 0.167 0.215- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94
56 0.841 0.341 0.631- 188 1.85 223 1.88 199 1.88 182 1.93 169 1.98 54 2.97 9 3.34 57 3.44
57 0.668 0.499 0.585- 199 1.81 150 1.84 185 1.99 140 2.00 146 2.18 195 2.18 59 3.11 56 3.44
58 0.835 0.667 0.275- 186 1.84 203 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.671 0.502 0.459- 195 1.86 146 1.87 189 1.93 144 2.02 191 2.15 142 2.16 61 3.10 57 3.11
60 0.835 0.667 0.394- 190 1.84 207 1.84 208 1.98 189 1.99 193 2.05 212 2.05 58 2.94 62 3.09
61 0.668 0.500 0.334- 193 1.84 148 1.84 191 2.05 142 2.05 187 2.05 138 2.05 63 2.94 59 3.10
62 0.833 0.665 0.518- 185 1.88 211 1.96 204 1.97 194 1.97 189 2.03 208 2.08 64 3.02 60 3.09
63 0.668 0.500 0.215- 197 1.84 152 1.84 187 2.05 138 2.05 61 2.94
64 0.841 0.674 0.640- 224 1.81 215 1.87 198 1.93 204 1.96 185 2.18 62 3.02 17 3.42
65 0.663 0.830 0.587- 166 1.80 215 1.82 156 1.97 201 2.01 162 2.21 211 2.25 67 3.14 72 3.36
48 3.46
66 0.835 1.000 0.275- 171 1.84 202 1.84 184 2.05 213 2.05 180 2.05 209 2.05 68 2.94
67 0.670 0.834 0.460- 211 1.86 162 1.86 205 1.94 160 2.00 207 2.17 158 2.18 69 3.12 65 3.14
68 0.835 1.000 0.394- 175 1.84 206 1.84 176 1.98 205 1.98 180 2.05 209 2.05 66 2.94 70 2.97
69 0.668 0.833 0.334- 209 1.84 164 1.84 207 2.05 158 2.05 203 2.05 154 2.05 71 2.94 67 3.12
70 0.836 0.002 0.513- 172 1.91 176 1.92 179 1.96 210 1.97 205 1.99 201 2.06 68 2.97 72 2.97
71 0.668 0.833 0.215- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.824 0.992 0.633- 225 1.85 201 1.85 183 1.89 214 1.91 172 2.06 70 2.97 65 3.36 49 3.45
17 3.47
73 0.097 0.267 0.574- 8 1.85 1 2.02 6 2.03
74 0.262 0.239 0.275- 2 1.84 31 2.05 29 2.05
75 0.074 0.094 0.275- 18 1.84 7 2.05 5 2.05
76 0.232 0.066 0.575- 25 1.95 22 1.99 24 2.00
77 0.102 0.267 0.454- 3 1.94 4 1.98 6 2.00
78 0.262 0.239 0.394- 4 1.84 29 2.05 27 2.18
79 0.074 0.094 0.394- 20 1.84 5 2.05 3 2.14
80 0.235 0.066 0.454- 22 1.94 20 1.98 27 2.00
81 0.096 0.261 0.334- 5 1.84 4 2.05 2 2.05
82 0.268 0.232 0.514- 27 1.86 6 1.97 25 2.24
83 0.067 0.100 0.513- 3 1.85 22 1.97 1 2.18
84 0.241 0.072 0.334- 29 1.84 20 2.05 18 2.05
85 0.096 0.261 0.215- 7 1.84 2 2.05
86 0.265 0.237 0.635- 25 1.82 8 1.86
87 0.072 0.099 0.632- 1 1.81 24 1.87
88 0.241 0.072 0.215- 31 1.84 18 2.05
89 0.099 0.606 0.573- 16 1.84 9 1.99 14 2.03
90 0.262 0.572 0.275- 10 1.84 39 2.05 37 2.05
91 0.074 0.427 0.275- 2 1.84 15 2.05 13 2.05
92 0.232 0.398 0.576- 6 1.95 33 1.97 8 2.05
93 0.103 0.602 0.454- 11 1.95 12 1.97 14 2.02
94 0.262 0.572 0.394- 12 1.84 37 2.05 35 2.18
95 0.074 0.427 0.394- 4 1.84 13 2.05 11 2.17
96 0.234 0.399 0.455- 6 1.93 4 1.98 35 2.00
97 0.096 0.594 0.334- 13 1.84 12 2.05 10 2.05
98 0.268 0.566 0.514- 35 1.86 14 1.98 33 2.22
99 0.069 0.435 0.513- 11 1.86 6 1.96 9 2.19
100 0.241 0.406 0.334- 37 1.84 4 2.05 2 2.05
101 0.096 0.594 0.215- 15 1.84 10 2.05
102 0.266 0.575 0.635- 33 1.81 16 1.91
103 0.082 0.440 0.631- 9 1.80 8 1.98
104 0.241 0.406 0.215- 39 1.84 2 2.05
105 0.101 0.935 0.573- 24 1.90 17 1.98 22 1.98
106 0.262 0.906 0.275- 18 1.84 47 2.05 45 2.05
107 0.074 0.761 0.275- 10 1.84 23 2.05 21 2.05
108 0.236 0.733 0.574- 14 1.92 41 2.01 16 2.04
109 0.102 0.934 0.454- 22 1.95 20 1.98 19 2.02
110 0.262 0.906 0.394- 20 1.84 45 2.05 43 2.16
111 0.074 0.761 0.394- 12 1.84 21 2.05 19 2.17
112 0.235 0.734 0.454- 14 1.91 43 1.98 12 1.99
113 0.096 0.927 0.334- 21 1.84 20 2.05 18 2.05
114 0.270 0.900 0.513- 43 1.87 22 1.96 41 2.18
115 0.069 0.768 0.513- 19 1.86 14 1.96 17 2.24
116 0.241 0.739 0.334- 45 1.84 12 2.05 10 2.05
117 0.096 0.927 0.215- 23 1.84 18 2.05
118 0.270 0.909 0.631- 41 1.79 24 1.94
119 0.083 0.776 0.632- 17 1.81 16 1.90
120 0.241 0.739 0.215- 47 1.84 10 2.05
121 0.435 0.263 0.575- 32 1.85 25 2.01 30 2.06
122 0.596 0.239 0.275- 26 1.84 55 2.05 53 2.05
123 0.408 0.094 0.275- 42 1.84 31 2.05 29 2.05
124 0.570 0.070 0.575- 48 1.85 49 2.02 46 2.04
125 0.435 0.267 0.454- 27 1.94 28 1.98 30 2.02
126 0.596 0.239 0.394- 28 1.84 53 2.05 51 2.16
127 0.408 0.094 0.394- 44 1.84 29 2.05 27 2.19
128 0.568 0.067 0.454- 51 1.92 44 1.98 46 2.02
129 0.429 0.261 0.334- 29 1.84 28 2.05 26 2.05
130 0.603 0.234 0.513- 51 1.86 30 1.97 49 2.20
131 0.401 0.101 0.514- 27 1.86 46 1.97 25 2.22
132 0.574 0.072 0.334- 53 1.84 44 2.05 42 2.05
133 0.429 0.261 0.215- 31 1.84 26 2.05
134 0.609 0.251 0.630- 49 1.80 32 1.95
135 0.398 0.087 0.635- 25 1.81 48 1.89
136 0.574 0.072 0.215- 55 1.84 42 2.05
137 0.433 0.598 0.574- 40 1.87 33 2.00 38 2.03
138 0.596 0.572 0.275- 34 1.84 63 2.05 61 2.05
139 0.408 0.427 0.275- 26 1.84 39 2.05 37 2.05
140 0.564 0.400 0.574- 30 1.91 57 2.00 32 2.08
141 0.435 0.600 0.454- 35 1.94 38 1.99 36 1.99
142 0.596 0.572 0.394- 36 1.84 61 2.05 59 2.16
143 0.408 0.427 0.394- 28 1.84 37 2.05 35 2.19
144 0.567 0.399 0.455- 30 1.92 28 1.99 59 2.02
145 0.429 0.594 0.334- 37 1.84 36 2.05 34 2.05
146 0.602 0.565 0.514- 59 1.87 38 1.97 57 2.18
147 0.399 0.432 0.514- 35 1.86 30 1.97 33 2.24
148 0.574 0.406 0.334- 61 1.84 28 2.05 26 2.05
149 0.429 0.594 0.215- 39 1.84 34 2.05
150 0.603 0.574 0.634- 57 1.84 40 1.94
151 0.407 0.433 0.635- 33 1.82 32 1.88
152 0.574 0.406 0.215- 63 1.84 26 2.05
153 0.438 0.936 0.572- 46 1.88 41 1.98 48 2.11
154 0.596 0.906 0.275- 42 1.84 71 2.05 69 2.05
155 0.408 0.761 0.275- 34 1.84 47 2.05 45 2.05
156 0.565 0.729 0.575- 38 1.93 65 1.97 40 2.03
157 0.436 0.934 0.454- 46 1.95 43 1.96 44 1.98
158 0.596 0.906 0.394- 44 1.84 69 2.05 67 2.18
159 0.408 0.761 0.394- 36 1.84 45 2.05 43 2.15
160 0.568 0.732 0.455- 38 1.93 36 1.98 67 2.00
161 0.429 0.927 0.334- 45 1.84 44 2.05 42 2.05
162 0.602 0.899 0.514- 67 1.86 46 1.97 65 2.21
163 0.402 0.767 0.513- 43 1.86 38 1.96 41 2.21
164 0.574 0.739 0.334- 69 1.84 36 2.05 34 2.05
165 0.429 0.927 0.215- 47 1.84 42 2.05
166 0.588 0.896 0.634- 65 1.80 48 1.91
167 0.412 0.770 0.632- 41 1.81 40 1.89
168 0.574 0.739 0.215- 71 1.84 34 2.05
169 0.773 0.270 0.573- 49 1.96 54 1.96 56 1.98
170 0.929 0.239 0.275- 50 1.84 7 2.05 5 2.05
171 0.741 0.094 0.275- 66 1.84 55 2.05 53 2.05
172 0.899 0.062 0.573- 70 1.91 1 1.96 72 2.06
173 0.769 0.268 0.454- 54 1.91 52 1.97 51 2.02
174 0.929 0.239 0.394- 52 1.84 5 2.05 3 2.16
175 0.741 0.094 0.394- 68 1.84 53 2.05 51 2.17
176 0.901 0.065 0.454- 70 1.92 68 1.98 3 2.02
177 0.762 0.261 0.334- 53 1.84 52 2.05 50 2.05
178 0.935 0.232 0.513- 3 1.86 54 1.96 1 2.18
179 0.735 0.101 0.513- 51 1.86 70 1.96 49 2.21
180 0.908 0.072 0.334- 5 1.84 68 2.05 66 2.05
181 0.762 0.261 0.215- 55 1.84 50 2.05
182 0.919 0.226 0.630- 1 1.80 56 1.93
183 0.746 0.105 0.633- 49 1.81 72 1.89
184 0.908 0.072 0.215- 7 1.84 66 2.05
185 0.770 0.599 0.574- 62 1.88 57 1.99 64 2.18
186 0.929 0.572 0.275- 58 1.84 15 2.05 13 2.05
187 0.741 0.427 0.275- 50 1.84 63 2.05 61 2.05
188 0.906 0.398 0.574- 56 1.85 9 1.98 54 2.03
189 0.769 0.600 0.454- 59 1.93 60 1.99 62 2.03
190 0.929 0.572 0.394- 60 1.84 13 2.05 11 2.15
191 0.741 0.427 0.394- 52 1.84 61 2.05 59 2.15
192 0.902 0.400 0.454- 54 1.93 52 1.98 11 2.00
193 0.762 0.594 0.334- 61 1.84 60 2.05 58 2.05
194 0.936 0.567 0.513- 11 1.85 62 1.97 9 2.20
195 0.735 0.434 0.514- 59 1.86 54 1.98 57 2.18
196 0.908 0.406 0.334- 13 1.84 52 2.05 50 2.05
197 0.762 0.594 0.215- 63 1.84 58 2.05
198 0.923 0.563 0.632- 9 1.82 64 1.93
199 0.734 0.425 0.632- 57 1.81 56 1.88
200 0.908 0.406 0.215- 15 1.84 50 2.05
201 0.763 0.933 0.575- 72 1.85 65 2.01 70 2.06
202 0.929 0.906 0.275- 66 1.84 23 2.05 21 2.05
203 0.741 0.761 0.275- 58 1.84 71 2.05 69 2.05
204 0.902 0.733 0.577- 64 1.96 62 1.97 17 1.99
205 0.768 0.933 0.454- 67 1.94 68 1.98 70 1.99
206 0.929 0.906 0.394- 68 1.84 21 2.05 19 2.16
207 0.741 0.761 0.394- 60 1.84 69 2.05 67 2.17
208 0.901 0.733 0.454- 19 1.93 60 1.98 62 2.08
209 0.762 0.927 0.334- 69 1.84 68 2.05 66 2.05
210 0.934 0.898 0.514- 19 1.87 70 1.97 17 2.18
211 0.734 0.766 0.514- 67 1.86 62 1.96 65 2.25
212 0.908 0.739 0.334- 21 1.84 60 2.05 58 2.05
213 0.762 0.927 0.215- 71 1.84 66 2.05
214 0.936 0.912 0.633- 17 1.80 72 1.91
215 0.737 0.761 0.634- 65 1.82 64 1.87
216 0.908 0.739 0.215- 23 1.84 58 2.05
217 0.465 0.636 0.707- 40 1.87 227 1.94
218 0.108 0.301 0.701- 242 0.98 8 1.84
219 0.112 0.637 0.702- 243 0.98 16 1.88
220 0.147 0.971 0.706- 244 0.97 24 1.84
221 0.467 0.272 0.700- 245 0.98 32 1.83
222 0.559 0.055 0.699- 246 0.98 48 1.85
223 0.879 0.354 0.704- 247 0.98 56 1.88
224 0.912 0.716 0.697- 248 0.99 64 1.81
225 0.786 0.956 0.702- 249 0.98 72 1.85
226 0.700 0.617 0.716- 241 0.99 231 1.43
227 0.428 0.649 0.782- 230 1.84 228 1.86 229 1.88 217 1.94
228 0.359 0.538 0.801- 233 1.09 232 1.09 234 1.10 227 1.86
229 0.526 0.667 0.834- 235 1.09 236 1.09 237 1.11 227 1.88
230 0.353 0.759 0.782- 239 1.09 240 1.09 238 1.10 227 1.84
231 0.732 0.551 0.757- 250 1.06 252 1.10 251 1.11 226 1.43
232 0.303 0.526 0.771- 228 1.09
233 0.403 0.473 0.803- 228 1.09
234 0.323 0.545 0.840- 228 1.10
235 0.570 0.602 0.839- 229 1.09
236 0.571 0.728 0.822- 229 1.09
237 0.494 0.683 0.874- 229 1.11
238 0.318 0.771 0.821- 230 1.10
239 0.394 0.824 0.772- 230 1.09
240 0.295 0.751 0.752- 230 1.09
241 0.645 0.599 0.692- 226 0.99
242 0.050 0.337 0.711- 218 0.98
243 0.124 0.572 0.716- 219 0.98
244 0.191 0.929 0.725- 220 0.97
245 0.496 0.210 0.711- 221 0.98
246 0.622 0.033 0.712- 222 0.98
247 0.890 0.295 0.724- 223 0.98
248 0.979 0.694 0.705- 224 0.99
249 0.816 0.900 0.719- 225 0.98
250 0.703 0.480 0.752- 231 1.06
251 0.812 0.547 0.752- 231 1.11
252 0.720 0.586 0.796- 231 1.10
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)
0.997055680 0.162712290 0.583567050
0.168353690 0.333167160 0.274838920
0.003931300 0.167344600 0.458815480
0.168353690 0.333167160 0.393621010
0.001687020 0.166500490 0.334229970
0.170208030 0.336426780 0.514107730
0.001687020 0.166500490 0.215447880
0.159484910 0.320052930 0.633202390
0.002692000 0.500965640 0.584708500
0.168353690 0.666500490 0.274838920
0.003225810 0.502821470 0.459431900
0.168353690 0.666500490 0.393621010
0.001687020 0.499833830 0.334229970
0.173100920 0.672828130 0.513783700
0.001687020 0.499833830 0.215447880
0.159230620 0.661952640 0.631856180
0.000444360 0.836168980 0.585988050
0.168353690 0.999833830 0.274838920
0.999324220 0.831654680 0.459665000
0.168353690 0.999833830 0.393621010
0.001687020 0.833167160 0.334229970
0.169860090 0.000651730 0.512590870
0.001687020 0.833167160 0.215447880
0.159702030 0.995900330 0.633012000
0.332624300 0.162107970 0.587353110
0.501687020 0.333167160 0.274838920
0.336167120 0.168728790 0.460553840
0.501687020 0.333167160 0.393621010
0.335020350 0.166500490 0.334229970
0.504615920 0.336625120 0.514228030
0.335020350 0.166500490 0.215447880
0.489415850 0.325725640 0.633626850
0.330642250 0.498612730 0.587714140
0.501687020 0.666500490 0.274838920
0.335696060 0.501293760 0.460631770
0.501687020 0.666500490 0.393621010
0.335020350 0.499833830 0.334229970
0.503265640 0.667715930 0.513766970
0.335020350 0.499833830 0.215447880
0.490966190 0.658053210 0.633894930
0.336989130 0.836257140 0.584336360
0.501687020 0.999833830 0.274838920
0.336771080 0.834076990 0.458916190
0.501687020 0.999833830 0.393621010
0.335020350 0.833167160 0.334229970
0.500293640 0.998257770 0.514748730
0.335020350 0.833167160 0.215447880
0.511485310 0.011229400 0.633766010
0.673051010 0.172123980 0.585312910
0.835020350 0.333167160 0.274838920
0.666069830 0.164948130 0.459527610
0.835020350 0.333167160 0.393621010
0.668353690 0.166500490 0.334229970
0.835688280 0.332659080 0.511333910
0.668353690 0.166500490 0.215447880
0.841407150 0.341224890 0.631091440
0.668224870 0.498832800 0.584565590
0.835020350 0.666500490 0.274838920
0.670865930 0.501514100 0.459202650
0.835020350 0.666500490 0.393621010
0.668353690 0.499833830 0.334229970
0.833434150 0.665435440 0.518323050
0.668353690 0.499833830 0.215447880
0.840954930 0.674217230 0.640187040
0.662646820 0.830249070 0.587129730
0.835020350 0.999833830 0.274838920
0.669862940 0.833599270 0.460252680
0.835020350 0.999833830 0.393621010
0.668353690 0.833167160 0.334229970
0.835566930 0.001739400 0.513359590
0.668353690 0.833167160 0.215447880
0.823589210 0.992300670 0.633119540
0.097238060 0.267031730 0.573880870
0.262387020 0.239133830 0.274838920
0.074320350 0.093867160 0.274838920
0.232011400 0.065519030 0.575082120
0.102362760 0.267266160 0.454402210
0.262387020 0.239133830 0.393621010
0.074320350 0.093867160 0.393621010
0.234855140 0.066462260 0.453922950
0.095720350 0.260533830 0.334229970
0.267618290 0.232337690 0.514434320
0.067454730 0.100089720 0.512891130
0.240987020 0.072467160 0.334229970
0.095720350 0.260533830 0.215447880
0.265418980 0.237437190 0.634656280
0.072277020 0.099387690 0.632018610
0.240987020 0.072467160 0.215447880
0.098947300 0.605517580 0.573435560
0.262387020 0.572467160 0.274838920
0.074320350 0.427200490 0.274838920
0.232215750 0.397759570 0.575831310
0.103144150 0.601512720 0.454060710
0.262387020 0.572467160 0.393621010
0.074320350 0.427200490 0.393621010
0.234241240 0.399045960 0.454515730
0.095720350 0.593867160 0.334229970
0.267734710 0.565776030 0.514248660
0.068727940 0.435239620 0.513183890
0.240987020 0.405800490 0.334229970
0.095720350 0.593867160 0.215447880
0.265569580 0.574601340 0.634622600
0.081523300 0.439803300 0.631168210
0.240987020 0.405800490 0.215447880
0.100934120 0.935074220 0.572578870
0.262387020 0.905800490 0.274838920
0.074320350 0.760533830 0.274838920
0.236128120 0.732894420 0.574089470
0.102407500 0.934373670 0.454180150
0.262387020 0.905800490 0.393621010
0.074320350 0.760533830 0.393621010
0.235366340 0.733710990 0.453779470
0.095720350 0.927200490 0.334229970
0.270076870 0.900139350 0.513053020
0.068687200 0.768229070 0.513165360
0.240987020 0.739133830 0.334229970
0.095720350 0.927200490 0.215447880
0.269743360 0.908603270 0.630873370
0.083120060 0.775832560 0.631735770
0.240987020 0.739133830 0.215447880
0.434518630 0.263105420 0.575113890
0.595720350 0.239133830 0.274838920
0.407653690 0.093867160 0.274838920
0.570411290 0.069637980 0.575288610
0.435123940 0.267109870 0.454135160
0.595720350 0.239133830 0.393621010
0.407653690 0.093867160 0.393621010
0.568298800 0.066585600 0.453694170
0.429053690 0.260533830 0.334229970
0.603205960 0.234160260 0.513433330
0.401137230 0.100500360 0.514207210
0.574320350 0.072467160 0.334229970
0.429053690 0.260533830 0.215447880
0.608710430 0.251110050 0.630320190
0.398201560 0.086942530 0.634518560
0.574320350 0.072467160 0.215447880
0.432890170 0.598064790 0.574365440
0.595720350 0.572467160 0.274838920
0.407653690 0.427200490 0.274838920
0.564382770 0.400456820 0.574030100
0.435355390 0.599717200 0.454251280
0.595720350 0.572467160 0.393621010
0.407653690 0.427200490 0.393621010
0.567347080 0.399282570 0.454596360
0.429053690 0.593867160 0.334229970
0.602070120 0.564992290 0.513742310
0.399307730 0.432489660 0.514376330
0.574320350 0.405800490 0.334229970
0.429053690 0.593867160 0.215447880
0.603405070 0.574377530 0.633835360
0.406554040 0.433025640 0.635312080
0.574320350 0.405800490 0.215447880
0.437962680 0.935517740 0.572380980
0.595720350 0.905800490 0.274838920
0.407653690 0.760533830 0.274838920
0.565037070 0.728622440 0.575004500
0.436257280 0.934448130 0.454433840
0.595720350 0.905800490 0.393621010
0.407653690 0.760533830 0.393621010
0.567593140 0.731766510 0.454561190
0.429053690 0.927200490 0.334229970
0.601965190 0.898749040 0.513868710
0.401812010 0.766827070 0.512600850
0.574320350 0.739133830 0.334229970
0.429053690 0.927200490 0.215447880
0.588233110 0.896278750 0.633820280
0.411804290 0.769728170 0.631620210
0.574320350 0.739133830 0.215447880
0.772777460 0.270188530 0.573262990
0.929053690 0.239133830 0.274838920
0.740987020 0.093867160 0.274838920
0.899375340 0.062112800 0.572970540
0.769418070 0.267603810 0.454037860
0.929053690 0.239133830 0.393621010
0.740987020 0.093867160 0.393621010
0.900621290 0.064931840 0.454482290
0.762387020 0.260533830 0.334229970
0.935058760 0.231585440 0.512602030
0.734796350 0.101176480 0.513400680
0.907653690 0.072467160 0.334229970
0.762387020 0.260533830 0.215447880
0.919441140 0.225570390 0.630053720
0.745935590 0.105002740 0.633093090
0.907653690 0.072467160 0.215447880
0.769842210 0.598982560 0.573938210
0.929053690 0.572467160 0.274838920
0.740987020 0.427200490 0.274838920
0.905818720 0.397943600 0.573601600
0.768795360 0.600310690 0.454419110
0.929053690 0.572467160 0.393621010
0.740987020 0.427200490 0.393621010
0.901849040 0.399841660 0.453655750
0.762387020 0.593867160 0.334229970
0.935801190 0.567226420 0.513042500
0.735051620 0.433949640 0.513554630
0.907653690 0.405800490 0.334229970
0.762387020 0.593867160 0.215447880
0.923461370 0.562591860 0.631974660
0.734423550 0.425416660 0.632141110
0.907653690 0.405800490 0.215447880
0.763246680 0.932717480 0.575214770
0.929053690 0.905800490 0.274838920
0.740987020 0.760533830 0.274838920
0.902269150 0.732623030 0.576775010
0.768167600 0.933043690 0.453773090
0.929053690 0.905800490 0.393621010
0.740987020 0.760533830 0.393621010
0.901282450 0.733105240 0.453824490
0.762387020 0.927200490 0.334229970
0.933853810 0.898240400 0.514049260
0.733924500 0.765696070 0.514070960
0.907653690 0.739133830 0.334229970
0.762387020 0.927200490 0.215447880
0.936166940 0.911998200 0.632937970
0.737430730 0.760823890 0.633601370
0.907653690 0.739133830 0.215447880
0.464679490 0.636203790 0.706963480
0.107787090 0.300568850 0.700641390
0.111502740 0.637194910 0.701552230
0.146520690 0.970841830 0.705599440
0.467486090 0.271802220 0.699924350
0.558684870 0.055378850 0.699014560
0.879359370 0.354171710 0.703501030
0.911585210 0.715907390 0.697361560
0.786443850 0.956340510 0.701859220
0.699625560 0.617119070 0.715996530
0.428075730 0.648840430 0.782322670
0.359439760 0.538437720 0.800929200
0.526146620 0.666732210 0.833683890
0.353201600 0.759088530 0.781686020
0.731974550 0.550743270 0.756571170
0.302806500 0.526415080 0.770918370
0.403125570 0.473044880 0.802711390
0.323012880 0.544926830 0.840422490
0.569760210 0.602198550 0.838814140
0.570583740 0.728351620 0.822468050
0.494327050 0.682917780 0.873829380
0.317978360 0.770827880 0.821094330
0.393958370 0.823945570 0.771557790
0.295462290 0.751080850 0.751858190
0.644994350 0.599063910 0.692147380
0.049585120 0.337014490 0.710707730
0.123545790 0.571933130 0.715682840
0.191179560 0.929109110 0.724983650
0.496071070 0.209888070 0.710828400
0.621825270 0.032625780 0.711620860
0.890178910 0.294528120 0.723858760
0.978542230 0.693829090 0.704892320
0.816374290 0.899880430 0.718581630
0.702739170 0.480238600 0.752481640
0.811666500 0.547083850 0.752137520
0.719797770 0.586052770 0.795838440
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
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
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252 252
----------------------------------------------------------------------------------------
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= 1098
number of dos NEDOS = 301 number of ions NIONS = 252
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 = 72 154 1 4 21
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
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
Ionic Valenz
ZVAL = 12.00 6.00 4.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.73 1.11 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 1829.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.23E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.81 126.96
Fermi-wavevector in a.u.,A,eV,Ry = 1.191762 2.252103 19.324300 1.420296
Thomas-Fermi vector in A = 2.327816
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 183
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)
0.99705568 0.16271229 0.58356705
0.16835369 0.33316716 0.27483892
0.00393130 0.16734460 0.45881548
0.16835369 0.33316716 0.39362101
0.00168702 0.16650049 0.33422997
0.17020803 0.33642678 0.51410773
0.00168702 0.16650049 0.21544788
0.15948491 0.32005293 0.63320239
0.00269200 0.50096564 0.58470850
0.16835369 0.66650049 0.27483892
0.00322581 0.50282147 0.45943190
0.16835369 0.66650049 0.39362101
0.00168702 0.49983383 0.33422997
0.17310092 0.67282813 0.51378370
0.00168702 0.49983383 0.21544788
0.15923062 0.66195264 0.63185618
0.00044436 0.83616898 0.58598805
0.16835369 0.99983383 0.27483892
0.99932422 0.83165468 0.45966500
0.16835369 0.99983383 0.39362101
0.00168702 0.83316716 0.33422997
0.16986009 0.00065173 0.51259087
0.00168702 0.83316716 0.21544788
0.15970203 0.99590033 0.63301200
0.33262430 0.16210797 0.58735311
0.50168702 0.33316716 0.27483892
0.33616712 0.16872879 0.46055384
0.50168702 0.33316716 0.39362101
0.33502035 0.16650049 0.33422997
0.50461592 0.33662512 0.51422803
0.33502035 0.16650049 0.21544788
0.48941585 0.32572564 0.63362685
0.33064225 0.49861273 0.58771414
0.50168702 0.66650049 0.27483892
0.33569606 0.50129376 0.46063177
0.50168702 0.66650049 0.39362101
0.33502035 0.49983383 0.33422997
0.50326564 0.66771593 0.51376697
0.33502035 0.49983383 0.21544788
0.49096619 0.65805321 0.63389493
0.33698913 0.83625714 0.58433636
0.50168702 0.99983383 0.27483892
0.33677108 0.83407699 0.45891619
0.50168702 0.99983383 0.39362101
0.33502035 0.83316716 0.33422997
0.50029364 0.99825777 0.51474873
0.33502035 0.83316716 0.21544788
0.51148531 0.01122940 0.63376601
0.67305101 0.17212398 0.58531291
0.83502035 0.33316716 0.27483892
0.66606983 0.16494813 0.45952761
0.83502035 0.33316716 0.39362101
0.66835369 0.16650049 0.33422997
0.83568828 0.33265908 0.51133391
0.66835369 0.16650049 0.21544788
0.84140715 0.34122489 0.63109144
0.66822487 0.49883280 0.58456559
0.83502035 0.66650049 0.27483892
0.67086593 0.50151410 0.45920265
0.83502035 0.66650049 0.39362101
0.66835369 0.49983383 0.33422997
0.83343415 0.66543544 0.51832305
0.66835369 0.49983383 0.21544788
0.84095493 0.67421723 0.64018704
0.66264682 0.83024907 0.58712973
0.83502035 0.99983383 0.27483892
0.66986294 0.83359927 0.46025268
0.83502035 0.99983383 0.39362101
0.66835369 0.83316716 0.33422997
0.83556693 0.00173940 0.51335959
0.66835369 0.83316716 0.21544788
0.82358921 0.99230067 0.63311954
0.09723806 0.26703173 0.57388087
0.26238702 0.23913383 0.27483892
0.07432035 0.09386716 0.27483892
0.23201140 0.06551903 0.57508212
0.10236276 0.26726616 0.45440221
0.26238702 0.23913383 0.39362101
0.07432035 0.09386716 0.39362101
0.23485514 0.06646226 0.45392295
0.09572035 0.26053383 0.33422997
0.26761829 0.23233769 0.51443432
0.06745473 0.10008972 0.51289113
0.24098702 0.07246716 0.33422997
0.09572035 0.26053383 0.21544788
0.26541898 0.23743719 0.63465628
0.07227702 0.09938769 0.63201861
0.24098702 0.07246716 0.21544788
0.09894730 0.60551758 0.57343556
0.26238702 0.57246716 0.27483892
0.07432035 0.42720049 0.27483892
0.23221575 0.39775957 0.57583131
0.10314415 0.60151272 0.45406071
0.26238702 0.57246716 0.39362101
0.07432035 0.42720049 0.39362101
0.23424124 0.39904596 0.45451573
0.09572035 0.59386716 0.33422997
0.26773471 0.56577603 0.51424866
0.06872794 0.43523962 0.51318389
0.24098702 0.40580049 0.33422997
0.09572035 0.59386716 0.21544788
0.26556958 0.57460134 0.63462260
0.08152330 0.43980330 0.63116821
0.24098702 0.40580049 0.21544788
0.10093412 0.93507422 0.57257887
0.26238702 0.90580049 0.27483892
0.07432035 0.76053383 0.27483892
0.23612812 0.73289442 0.57408947
0.10240750 0.93437367 0.45418015
0.26238702 0.90580049 0.39362101
0.07432035 0.76053383 0.39362101
0.23536634 0.73371099 0.45377947
0.09572035 0.92720049 0.33422997
0.27007687 0.90013935 0.51305302
0.06868720 0.76822907 0.51316536
0.24098702 0.73913383 0.33422997
0.09572035 0.92720049 0.21544788
0.26974336 0.90860327 0.63087337
0.08312006 0.77583256 0.63173577
0.24098702 0.73913383 0.21544788
0.43451863 0.26310542 0.57511389
0.59572035 0.23913383 0.27483892
0.40765369 0.09386716 0.27483892
0.57041129 0.06963798 0.57528861
0.43512394 0.26710987 0.45413516
0.59572035 0.23913383 0.39362101
0.40765369 0.09386716 0.39362101
0.56829880 0.06658560 0.45369417
0.42905369 0.26053383 0.33422997
0.60320596 0.23416026 0.51343333
0.40113723 0.10050036 0.51420721
0.57432035 0.07246716 0.33422997
0.42905369 0.26053383 0.21544788
0.60871043 0.25111005 0.63032019
0.39820156 0.08694253 0.63451856
0.57432035 0.07246716 0.21544788
0.43289017 0.59806479 0.57436544
0.59572035 0.57246716 0.27483892
0.40765369 0.42720049 0.27483892
0.56438277 0.40045682 0.57403010
0.43535539 0.59971720 0.45425128
0.59572035 0.57246716 0.39362101
0.40765369 0.42720049 0.39362101
0.56734708 0.39928257 0.45459636
0.42905369 0.59386716 0.33422997
0.60207012 0.56499229 0.51374231
0.39930773 0.43248966 0.51437633
0.57432035 0.40580049 0.33422997
0.42905369 0.59386716 0.21544788
0.60340507 0.57437753 0.63383536
0.40655404 0.43302564 0.63531208
0.57432035 0.40580049 0.21544788
0.43796268 0.93551774 0.57238098
0.59572035 0.90580049 0.27483892
0.40765369 0.76053383 0.27483892
0.56503707 0.72862244 0.57500450
0.43625728 0.93444813 0.45443384
0.59572035 0.90580049 0.39362101
0.40765369 0.76053383 0.39362101
0.56759314 0.73176651 0.45456119
0.42905369 0.92720049 0.33422997
0.60196519 0.89874904 0.51386871
0.40181201 0.76682707 0.51260085
0.57432035 0.73913383 0.33422997
0.42905369 0.92720049 0.21544788
0.58823311 0.89627875 0.63382028
0.41180429 0.76972817 0.63162021
0.57432035 0.73913383 0.21544788
0.77277746 0.27018853 0.57326299
0.92905369 0.23913383 0.27483892
0.74098702 0.09386716 0.27483892
0.89937534 0.06211280 0.57297054
0.76941807 0.26760381 0.45403786
0.92905369 0.23913383 0.39362101
0.74098702 0.09386716 0.39362101
0.90062129 0.06493184 0.45448229
0.76238702 0.26053383 0.33422997
0.93505876 0.23158544 0.51260203
0.73479635 0.10117648 0.51340068
0.90765369 0.07246716 0.33422997
0.76238702 0.26053383 0.21544788
0.91944114 0.22557039 0.63005372
0.74593559 0.10500274 0.63309309
0.90765369 0.07246716 0.21544788
0.76984221 0.59898256 0.57393821
0.92905369 0.57246716 0.27483892
0.74098702 0.42720049 0.27483892
0.90581872 0.39794360 0.57360160
0.76879536 0.60031069 0.45441911
0.92905369 0.57246716 0.39362101
0.74098702 0.42720049 0.39362101
0.90184904 0.39984166 0.45365575
0.76238702 0.59386716 0.33422997
0.93580119 0.56722642 0.51304250
0.73505162 0.43394964 0.51355463
0.90765369 0.40580049 0.33422997
0.76238702 0.59386716 0.21544788
0.92346137 0.56259186 0.63197466
0.73442355 0.42541666 0.63214111
0.90765369 0.40580049 0.21544788
0.76324668 0.93271748 0.57521477
0.92905369 0.90580049 0.27483892
0.74098702 0.76053383 0.27483892
0.90226915 0.73262303 0.57677501
0.76816760 0.93304369 0.45377309
0.92905369 0.90580049 0.39362101
0.74098702 0.76053383 0.39362101
0.90128245 0.73310524 0.45382449
0.76238702 0.92720049 0.33422997
0.93385381 0.89824040 0.51404926
0.73392450 0.76569607 0.51407096
0.90765369 0.73913383 0.33422997
0.76238702 0.92720049 0.21544788
0.93616694 0.91199820 0.63293797
0.73743073 0.76082389 0.63360137
0.90765369 0.73913383 0.21544788
0.46467949 0.63620379 0.70696348
0.10778709 0.30056885 0.70064139
0.11150274 0.63719491 0.70155223
0.14652069 0.97084183 0.70559944
0.46748609 0.27180222 0.69992435
0.55868487 0.05537885 0.69901456
0.87935937 0.35417171 0.70350103
0.91158521 0.71590739 0.69736156
0.78644385 0.95634051 0.70185922
0.69962556 0.61711907 0.71599653
0.42807573 0.64884043 0.78232267
0.35943976 0.53843772 0.80092920
0.52614662 0.66673221 0.83368389
0.35320160 0.75908853 0.78168602
0.73197455 0.55074327 0.75657117
0.30280650 0.52641508 0.77091837
0.40312557 0.47304488 0.80271139
0.32301288 0.54492683 0.84042249
0.56976021 0.60219855 0.83881414
0.57058374 0.72835162 0.82246805
0.49432705 0.68291778 0.87382938
0.31797836 0.77082788 0.82109433
0.39395837 0.82394557 0.77155779
0.29546229 0.75108085 0.75185819
0.64499435 0.59906391 0.69214738
0.04958512 0.33701449 0.71070773
0.12354579 0.57193313 0.71568284
0.19117956 0.92910911 0.72498365
0.49607107 0.20988807 0.71082840
0.62182527 0.03262578 0.71162086
0.89017891 0.29452812 0.72385876
0.97854223 0.69382909 0.70489232
0.81637429 0.89988043 0.71858163
0.70273917 0.48023860 0.75248164
0.81166650 0.54708385 0.75213752
0.71979777 0.58605277 0.79583844
position of ions in cartesian coordinates (Angst):
13.79460433 2.25117985 14.45376535
2.32923054 4.60948094 6.80719938
0.05439087 2.31526944 11.36392346
2.32923054 4.60948094 9.74918943
0.02334050 2.30359089 8.27819453
2.35488597 4.65457889 12.73339969
0.02334050 2.30359089 5.33620447
2.20652795 4.42804110 15.68313147
0.03724474 6.93102996 14.48203674
2.32923054 9.22126089 6.80719938
0.04463018 6.95670600 11.37919092
2.32923054 9.22126089 9.74918943
0.02334050 6.91537098 8.27819453
2.39491008 9.30880594 12.72537413
0.02334050 6.91537098 5.33620447
2.20300977 9.15833984 15.64978859
0.00614787 11.56868214 14.51372858
2.32923054 13.83304098 6.80719938
13.82599035 11.50622526 11.38496433
2.32923054 13.83304098 9.74918943
0.02334050 11.52715094 8.27819453
2.35007210 0.00901691 12.69583016
0.02334050 11.52715094 5.33620447
2.20953188 13.77861967 15.67841590
4.60197028 2.24281888 14.54753833
6.94101050 4.60948094 6.80719938
4.65098640 2.33442018 11.40697909
6.94101050 4.60948094 9.74918943
4.63512045 2.30359089 8.27819453
6.98153282 4.65732299 12.73637928
4.63512045 2.30359089 5.33620447
6.77123469 4.50652498 15.69364448
4.57454795 6.89847665 14.55648031
6.94101050 9.22126089 6.80719938
4.64446913 6.93556961 11.40890925
6.94101050 9.22126089 9.74918943
4.63512045 6.91537098 8.27819453
6.96285124 9.23807691 12.72495976
4.63512045 6.91537098 5.33620447
6.79268417 9.10438990 15.70028427
4.66235919 11.56990186 14.47281959
6.94101050 13.83304098 6.80719938
4.65934239 11.53973874 11.36641784
6.94101050 13.83304098 9.74918943
4.63512045 11.52715094 8.27819453
6.92173261 13.81123566 12.74927595
4.63512045 11.52715094 5.33620447
7.07657317 0.15536257 15.69709119
9.31188956 2.38139379 14.49700674
11.55279045 4.60948094 6.80719938
9.21530256 2.28211346 11.38156146
11.55279045 4.60948094 9.74918943
9.24690054 2.30359089 8.27819453
11.56203149 4.60245148 12.66469783
9.24690054 2.30359089 5.33620447
11.64115400 4.72096237 15.63084754
9.24511827 6.90152139 14.47849715
11.55279045 9.22126089 6.80719938
9.28165824 6.93861809 11.37351287
11.55279045 9.22126089 9.74918943
9.24690054 6.91537098 8.27819453
11.53084483 9.20652556 12.83780457
9.24690054 6.91537098 5.33620447
11.63489738 9.32802461 15.85612700
9.16794405 11.48677817 14.54200567
11.55279045 13.83304098 6.80719938
9.26778153 11.53312932 11.39951997
11.55279045 13.83304098 9.74918943
9.24690054 11.52715094 8.27819453
11.56035257 0.02406519 12.71486979
9.24690054 11.52715094 5.33620447
11.39463674 13.72881715 15.68107944
1.34532162 3.69447478 14.21385843
3.63021363 3.30849784 6.80719938
1.02824731 1.29868407 6.80719938
3.20995660 0.90647806 14.24361094
1.41622359 3.69771819 11.25461576
3.63021363 3.30849784 9.74918943
1.02824731 1.29868407 9.74918943
3.24930071 0.91952796 11.24274547
1.32432359 3.60457412 8.27819453
3.70259003 3.21447094 12.74148866
0.93325912 1.38477531 12.70326699
3.33413736 1.00260780 8.27819453
1.32432359 3.60457412 5.33620447
3.67216183 3.28502425 15.71914136
0.99997715 1.37506248 15.65381165
3.33413736 1.00260780 5.33620447
1.36896954 8.37754160 14.20282901
3.63021363 7.92027780 6.80719938
1.02824731 5.91046403 6.80719938
3.21278385 5.50313889 14.26216685
1.42703438 8.32213300 11.24615750
3.63021363 7.92027780 9.74918943
1.02824731 5.91046403 9.74918943
3.24080720 5.52093653 11.25742742
1.32432359 8.21635407 8.27819453
3.70420074 7.82770374 12.73689024
0.95087442 6.02168812 12.71051806
3.33413736 5.61438775 8.27819453
1.32432359 8.21635407 5.33620447
3.67424543 7.94980490 15.71830717
1.12790257 6.08482819 15.63274898
3.33413736 5.61438775 5.33620447
1.39645787 12.93706976 14.18161055
3.63021363 12.53205775 6.80719938
1.02824731 10.52224412 6.80719938
3.26691282 10.13984348 14.21902503
1.41684258 12.92737741 11.24911579
3.63021363 12.53205775 9.74918943
1.02824731 10.52224412 9.74918943
3.25637334 10.15114101 11.23919176
1.32432359 12.82813403 8.27819453
3.73660532 12.45373395 12.70727668
0.95031077 10.62871038 12.71005911
3.33413736 10.22616784 8.27819453
1.32432359 12.82813403 5.33620447
3.73199110 12.57083517 15.62544639
1.14999429 10.73390725 15.64680628
3.33413736 10.22616784 5.33620447
6.01171298 3.64015294 14.24439782
8.24199359 3.30849784 6.80719938
5.64002740 1.29868407 6.80719938
7.89183414 0.96346513 14.24872528
6.02008765 3.69555587 11.24800148
8.24199359 3.30849784 9.74918943
5.64002740 1.29868407 9.74918943
7.86260712 0.92123442 11.23707905
5.93610368 3.60457412 8.27819453
8.34555955 3.23968681 12.71669618
5.54986996 1.39045665 12.73586361
7.94591731 1.00260780 8.27819453
5.93610368 3.60457412 5.33620447
8.42171576 3.47419292 15.61174525
5.50925397 1.20287946 15.71573031
7.94591731 1.00260780 5.33620447
5.98918268 8.27442971 14.22586024
8.24199359 7.92027780 6.80719938
5.64002740 5.91046403 6.80719938
7.80842751 5.54045626 14.21755456
6.02328984 8.29729137 11.25087753
8.24199359 7.92027780 9.74918943
5.64002740 5.91046403 9.74918943
7.84943975 5.52421011 11.25942446
5.93610368 8.21635407 8.27819453
8.32984481 7.81686043 12.72434898
5.52455821 5.98364149 12.74005237
7.94591731 5.61438775 8.27819453
5.93610368 8.21635407 5.33620447
8.34831430 7.94670842 15.69880884
5.62481337 5.99105696 15.73538418
7.94591731 5.61438775 5.33620447
6.05936259 12.94320601 14.17670922
8.24199359 12.53205775 6.80719938
5.64002740 10.52224412 6.80719938
7.81747998 10.08073919 14.24168846
6.03576780 12.92840759 11.25539917
8.24199359 12.53205775 9.74918943
5.64002740 10.52224412 9.74918943
7.85284407 10.12423847 11.25855337
5.93610368 12.82813403 8.27819453
8.32839307 12.43449854 12.72747965
5.55920577 10.60931323 12.69607735
7.94591731 10.22616784 8.27819453
5.93610368 12.82813403 5.33620447
8.13840508 12.40032124 15.69843534
5.69745237 10.64945094 15.64394410
7.94591731 10.22616784 5.33620447
10.69163890 3.73815018 14.19855481
12.85377368 3.30849784 6.80719938
10.25180736 1.29868407 6.80719938
12.44316362 0.85935171 14.19131142
10.64516060 3.70238970 11.24559155
12.85377368 3.30849784 9.74918943
10.25180736 1.29868407 9.74918943
12.46040176 0.89835408 11.25659918
10.54788363 3.60457412 8.27819453
12.93685586 3.20406330 12.69610657
10.16615733 1.39981100 12.71588751
12.55769740 1.00260780 8.27819453
10.54788363 3.60457412 5.33620447
12.72078078 3.12084304 15.60514533
10.32027251 1.45274861 15.68042433
12.55769740 1.00260780 5.33620447
10.65102872 8.28712737 14.21527863
12.85377368 7.92027780 6.80719938
10.25180736 5.91046403 6.80719938
12.53230997 5.50568501 14.20694148
10.63654520 8.30550250 11.25503434
12.85377368 7.92027780 9.74918943
10.25180736 5.91046403 9.74918943
12.47738810 5.53194531 11.23612747
10.54788363 8.21635407 8.27819453
12.94712764 7.84777038 12.70701612
10.16968908 6.00384081 12.71970053
12.55769740 5.61438775 8.27819453
10.54788363 8.21635407 5.33620447
12.77640203 7.78364966 15.65272310
10.16099952 5.88578413 15.65684573
12.55769740 5.61438775 5.33620447
10.55977732 12.90446346 14.24689641
12.85377368 12.53205775 6.80719938
10.25180736 10.52224412 6.80719938
12.48320046 10.13608871 14.28554038
10.62785992 12.90897669 11.23903374
12.85377368 12.53205775 9.74918943
10.25180736 10.52224412 9.74918943
12.46954913 10.14276025 11.24030682
10.54788363 12.82813403 8.27819453
12.92018497 12.42746134 12.73195151
10.15409499 10.59366547 12.73248897
12.55769740 10.22616784 8.27819453
10.54788363 12.82813403 5.33620447
12.95218791 12.61780518 15.67658232
10.20260488 10.52625720 15.69301339
12.55769740 10.22616784 5.33620447
6.42899874 8.80209574 17.51004319
1.49127104 4.15847223 17.35345792
1.54267832 8.81580823 17.37601757
2.02716356 13.43192680 17.47625871
6.46782900 3.76047613 17.33569830
7.72959513 0.76618522 17.31316466
12.16623587 4.90008603 17.42428537
12.61209132 9.90482215 17.27222322
10.88071806 13.23129611 17.38362109
9.67955750 8.53805215 17.73377342
5.92257327 8.97692795 19.37653660
4.97297129 7.44946893 19.83738239
7.27941738 9.22446681 20.64864924
4.88666422 10.50224790 19.36076808
10.12711677 7.61972039 18.73872448
4.18943088 7.28313161 19.09407535
5.57737932 6.54473675 19.88152360
4.46899302 7.53924797 20.81555062
7.88282622 8.33162169 20.77571507
7.89422004 10.07699230 20.37085576
6.83918281 9.44839968 21.64297113
4.39933872 10.66466580 20.33683152
5.45054799 11.39956710 19.10991248
4.08782124 10.39145893 18.62199358
8.92371613 8.28825288 17.14307862
0.68602699 4.66271005 17.60278063
1.70929801 7.91288931 17.72600395
2.64503421 12.85454043 17.95636604
6.86331192 2.90387281 17.60576938
8.60316403 0.45138876 17.62539700
12.31592788 4.07489668 17.92850481
13.53846446 9.59936136 17.45874479
11.29481587 12.45015171 17.79780107
9.72263535 6.64426431 18.63743516
11.22968199 7.56909107 18.62891201
9.95864688 8.10823933 19.71129465
--------------------------------------------------------------------------------------------------------
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 808368. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 37261. kBytes
fftplans : 58450. kBytes
grid : 158269. kBytes
one-center: 3919. kBytes
wavefun : 520469. 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 1829.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1408
Maximum index for augmentation-charges 1767 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.106
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2241
total energy-change (2. order) : 0.2514254E+05 (-0.8062759E+05)
number of electron 1829.0000000 magnetization
augmentation part 1829.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -786513.07711888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8798.19469341
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = -0.01177722
eigenvalues EBANDS = -5801.74346882
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25142.54236815 eV
energy without entropy = 25142.55414537 energy(sigma->0) = 25142.54629389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2511
total energy-change (2. order) :-0.2286578E+05 (-0.2181049E+05)
number of electron 1829.0000000 magnetization
augmentation part 1829.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -786513.07711888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8798.19469341
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = -0.03641607
eigenvalues EBANDS = -28667.49825249
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2276.76294563 eV
energy without entropy = 2276.79936170 energy(sigma->0) = 2276.77508432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2637
total energy-change (2. order) :-0.4488086E+04 (-0.4437913E+04)
number of electron 1829.0000000 magnetization
augmentation part 1829.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -786513.07711888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8798.19469341
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.16054908
eigenvalues EBANDS = -33155.78089377
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2211.32273050 eV
energy without entropy = -2211.48327958 energy(sigma->0) = -2211.37624686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) :-0.4395745E+03 (-0.4383561E+03)
number of electron 1829.0000000 magnetization
augmentation part 1829.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -786513.07711888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8798.19469341
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.26134715
eigenvalues EBANDS = -33595.45618574
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2650.89722439 eV
energy without entropy = -2651.15857155 energy(sigma->0) = -2650.98434011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3609
total energy-change (2. order) :-0.6017617E+02 (-0.6015977E+02)
number of electron 1828.9999519 magnetization
augmentation part 367.2618844 magnetization
Broyden mixing:
rms(total) = 0.19136E+02 rms(broyden)= 0.19132E+02
rms(prec ) = 0.19966E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -786513.07711888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8798.19469341
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.25573727
eigenvalues EBANDS = -33655.62674113
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2711.07338967 eV
energy without entropy = -2711.32912694 energy(sigma->0) = -2711.15863542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3087
total energy-change (2. order) : 0.5946841E+03 (-0.4464738E+03)
number of electron 1828.9999761 magnetization
augmentation part 384.5879738 magnetization
Broyden mixing:
rms(total) = 0.96920E+01 rms(broyden)= 0.96798E+01
rms(prec ) = 0.10522E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7411
0.7411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -787122.88083162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8878.85736178
PAW double counting = 167482.60974492 -166601.98230379
entropy T*S EENTRO = -0.21160583
eigenvalues EBANDS = -32263.71578693
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2116.38929691 eV
energy without entropy = -2116.17769108 energy(sigma->0) = -2116.31876163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3222
total energy-change (2. order) : 0.4701239E+01 (-0.1460870E+03)
number of electron 1828.9999708 magnetization
augmentation part 356.9450979 magnetization
Broyden mixing:
rms(total) = 0.51897E+01 rms(broyden)= 0.51855E+01
rms(prec ) = 0.60039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9342
1.2547 0.6137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -787256.99472859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8859.88809466
PAW double counting = 177956.06112518 -177036.34302443
entropy T*S EENTRO = -0.17167499
eigenvalues EBANDS = -32145.06197411
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2111.68805772 eV
energy without entropy = -2111.51638273 energy(sigma->0) = -2111.63083272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3321
total energy-change (2. order) : 0.2123445E+02 (-0.3909750E+02)
number of electron 1828.9999638 magnetization
augmentation part 355.1007283 magnetization
Broyden mixing:
rms(total) = 0.40312E+01 rms(broyden)= 0.40289E+01
rms(prec ) = 0.42547E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9033
1.5490 0.5804 0.5804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -787612.43995616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8852.49955255
PAW double counting = 187469.81362486 -186489.44075364
entropy T*S EENTRO = 0.05601877
eigenvalues EBANDS = -31821.87622217
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2090.45361123 eV
energy without entropy = -2090.50963000 energy(sigma->0) = -2090.47228416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3303
total energy-change (2. order) : 0.2515557E+02 (-0.1754669E+02)
number of electron 1828.9999692 magnetization
augmentation part 354.8752331 magnetization
Broyden mixing:
rms(total) = 0.23834E+01 rms(broyden)= 0.23783E+01
rms(prec ) = 0.25898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9122
1.8788 0.7090 0.5304 0.5304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -787496.21204595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8853.73171238
PAW double counting = 195640.01318937 -194607.89532928
entropy T*S EENTRO = 0.13708262
eigenvalues EBANDS = -31966.00677559
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.29804190 eV
energy without entropy = -2065.43512451 energy(sigma->0) = -2065.34373610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3186
total energy-change (2. order) :-0.3943417E+01 (-0.1329851E+02)
number of electron 1828.9999672 magnetization
augmentation part 353.5866094 magnetization
Broyden mixing:
rms(total) = 0.19083E+01 rms(broyden)= 0.19039E+01
rms(prec ) = 0.20709E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8868
2.0216 0.9386 0.4942 0.4897 0.4897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -787949.96806762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8855.06287345
PAW double counting = 200725.16108329 -199619.62512982
entropy T*S EENTRO = 0.04012392
eigenvalues EBANDS = -31590.84646623
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2069.24145846 eV
energy without entropy = -2069.28158238 energy(sigma->0) = -2069.25483310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3321
total energy-change (2. order) : 0.3092527E+01 (-0.1866625E+01)
number of electron 1828.9999665 magnetization
augmentation part 352.8218541 magnetization
Broyden mixing:
rms(total) = 0.13508E+01 rms(broyden)= 0.13483E+01
rms(prec ) = 0.15108E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8550
2.0750 1.0525 0.5204 0.5204 0.4806 0.4806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -787951.62039349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8858.20873701
PAW double counting = 203062.34102445 -201890.33812358
entropy T*S EENTRO = 0.03389986
eigenvalues EBANDS = -31655.70820049
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2066.14893168 eV
energy without entropy = -2066.18283154 energy(sigma->0) = -2066.16023164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) : 0.7206754E+00 (-0.1735226E+01)
number of electron 1828.9999680 magnetization
augmentation part 352.3287962 magnetization
Broyden mixing:
rms(total) = 0.97524E+00 rms(broyden)= 0.97190E+00
rms(prec ) = 0.10843E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8654
2.0982 1.4439 0.5819 0.5819 0.5049 0.5049 0.3421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788100.77258967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8860.11230601
PAW double counting = 203983.29105160 -202771.69376226
entropy T*S EENTRO = 0.02749065
eigenvalues EBANDS = -31547.32687721
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.42825632 eV
energy without entropy = -2065.45574697 energy(sigma->0) = -2065.43741987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3123
total energy-change (2. order) : 0.8718204E+00 (-0.6029638E+00)
number of electron 1828.9999657 magnetization
augmentation part 351.7706207 magnetization
Broyden mixing:
rms(total) = 0.68926E+00 rms(broyden)= 0.68686E+00
rms(prec ) = 0.75912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8417
2.1447 1.5980 0.6130 0.6130 0.5092 0.5092 0.3733 0.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788132.18163685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8863.52341359
PAW double counting = 204804.17921688 -203536.82129153
entropy T*S EENTRO = -0.05564401
eigenvalues EBANDS = -31574.13461856
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.55643592 eV
energy without entropy = -2064.50079191 energy(sigma->0) = -2064.53788791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3087
total energy-change (2. order) :-0.6331849E-01 (-0.6042016E+00)
number of electron 1828.9999689 magnetization
augmentation part 351.5205494 magnetization
Broyden mixing:
rms(total) = 0.74103E+00 rms(broyden)= 0.73761E+00
rms(prec ) = 0.81953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8485
2.2610 1.8583 0.8812 0.5408 0.5408 0.4749 0.4749 0.3644 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788226.84239910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8865.13859334
PAW double counting = 205163.70564653 -203870.99970054
entropy T*S EENTRO = -0.13293364
eigenvalues EBANDS = -31506.42308555
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.61975441 eV
energy without entropy = -2064.48682076 energy(sigma->0) = -2064.57544319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) : 0.2414998E+00 (-0.2920701E+00)
number of electron 1828.9999671 magnetization
augmentation part 351.2322776 magnetization
Broyden mixing:
rms(total) = 0.40540E+00 rms(broyden)= 0.40251E+00
rms(prec ) = 0.46063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8200
2.4585 1.7000 0.9929 0.5525 0.5525 0.5122 0.5122 0.3625 0.2781 0.2781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788330.35866739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8867.15728333
PAW double counting = 205560.16765128 -204238.43638496
entropy T*S EENTRO = -0.09613271
eigenvalues EBANDS = -31433.74612876
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.37825465 eV
energy without entropy = -2064.28212194 energy(sigma->0) = -2064.34621042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3249
total energy-change (2. order) : 0.1145867E+00 (-0.1428458E+00)
number of electron 1828.9999668 magnetization
augmentation part 351.3168459 magnetization
Broyden mixing:
rms(total) = 0.25354E+00 rms(broyden)= 0.25145E+00
rms(prec ) = 0.28613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8131
2.6140 1.4117 1.4117 0.6506 0.5505 0.5505 0.4377 0.4377 0.3768 0.2822
0.2207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788349.98706802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8867.86770038
PAW double counting = 205777.02261933 -204446.83734864
entropy T*S EENTRO = -0.09958684
eigenvalues EBANDS = -31423.16410874
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.26366798 eV
energy without entropy = -2064.16408114 energy(sigma->0) = -2064.23047237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3159
total energy-change (2. order) : 0.1920913E-01 (-0.7045001E-01)
number of electron 1828.9999675 magnetization
augmentation part 351.3355749 magnetization
Broyden mixing:
rms(total) = 0.25954E+00 rms(broyden)= 0.25816E+00
rms(prec ) = 0.28828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7735
2.5972 1.6355 1.1803 0.7005 0.5603 0.5603 0.4666 0.4666 0.4083 0.2564
0.2251 0.2251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788385.40295906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.52815661
PAW double counting = 205939.75997392 -204601.57156387
entropy T*S EENTRO = -0.14121576
eigenvalues EBANDS = -31396.35097524
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.24445885 eV
energy without entropy = -2064.10324309 energy(sigma->0) = -2064.19738693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.4444456E-01 (-0.2522611E-01)
number of electron 1828.9999672 magnetization
augmentation part 351.2397570 magnetization
Broyden mixing:
rms(total) = 0.10387E+00 rms(broyden)= 0.10275E+00
rms(prec ) = 0.12243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7886
2.6637 1.5319 1.5319 0.8566 0.5658 0.5658 0.5156 0.4843 0.4843 0.3124
0.2694 0.2694 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788397.15301417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.67755112
PAW double counting = 205920.95668739 -204580.90710915
entropy T*S EENTRO = -0.14367599
eigenvalues EBANDS = -31386.56457805
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.20001429 eV
energy without entropy = -2064.05633831 energy(sigma->0) = -2064.15212230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) :-0.2838199E-01 (-0.1890479E-01)
number of electron 1828.9999673 magnetization
augmentation part 351.2728335 magnetization
Broyden mixing:
rms(total) = 0.31613E+00 rms(broyden)= 0.31512E+00
rms(prec ) = 0.36193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7603
2.6717 1.5392 1.5392 0.8773 0.5948 0.5948 0.5934 0.4666 0.4666 0.3397
0.3397 0.2572 0.2150 0.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788433.81821205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.04114670
PAW double counting = 205961.48313495 -204616.95822073
entropy T*S EENTRO = -0.14941710
eigenvalues EBANDS = -31354.76095260
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.22839628 eV
energy without entropy = -2064.07897918 energy(sigma->0) = -2064.17859058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.4650545E-01 (-0.3290089E-01)
number of electron 1828.9999670 magnetization
augmentation part 351.2070368 magnetization
Broyden mixing:
rms(total) = 0.58960E-01 rms(broyden)= 0.55755E-01
rms(prec ) = 0.68710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7657
2.7036 1.6593 1.5544 0.9599 0.6988 0.5660 0.5615 0.5615 0.4835 0.4835
0.3157 0.2905 0.2905 0.2090 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788457.61647029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.17278251
PAW double counting = 205969.33815617 -204622.88666701
entropy T*S EENTRO = -0.13703466
eigenvalues EBANDS = -31332.98678211
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.18189084 eV
energy without entropy = -2064.04485617 energy(sigma->0) = -2064.13621261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3060
total energy-change (2. order) :-0.9738156E-02 (-0.3009749E-02)
number of electron 1828.9999670 magnetization
augmentation part 351.1711386 magnetization
Broyden mixing:
rms(total) = 0.45757E-01 rms(broyden)= 0.45316E-01
rms(prec ) = 0.57365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7638
2.7284 1.6506 1.6506 1.0280 0.7228 0.7228 0.5678 0.5678 0.4781 0.4781
0.3425 0.3425 0.2912 0.2912 0.2102 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788492.89131831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.35855405
PAW double counting = 205972.86430290 -204623.73905698
entropy T*S EENTRO = -0.14131714
eigenvalues EBANDS = -31300.57691807
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.19162899 eV
energy without entropy = -2064.05031185 energy(sigma->0) = -2064.14452328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.1100812E-02 (-0.1113563E-02)
number of electron 1828.9999670 magnetization
augmentation part 351.1676893 magnetization
Broyden mixing:
rms(total) = 0.34008E-01 rms(broyden)= 0.33883E-01
rms(prec ) = 0.45223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7855
2.7611 1.7919 1.7919 1.0627 1.0627 0.7061 0.5752 0.5752 0.4739 0.4739
0.5046 0.3170 0.3170 0.2993 0.2839 0.2094 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788513.91182262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.44340253
PAW double counting = 205976.63101376 -204626.54101249
entropy T*S EENTRO = -0.13795672
eigenvalues EBANDS = -31280.60827720
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.19052818 eV
energy without entropy = -2064.05257146 energy(sigma->0) = -2064.14454261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3078
total energy-change (2. order) : 0.6170409E-03 (-0.1168062E-02)
number of electron 1828.9999671 magnetization
augmentation part 351.1636344 magnetization
Broyden mixing:
rms(total) = 0.31308E-01 rms(broyden)= 0.31133E-01
rms(prec ) = 0.40426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7973
2.7770 1.9546 1.9546 1.0830 1.0830 0.7662 0.5739 0.5739 0.6080 0.4756
0.4756 0.4608 0.3093 0.3093 0.2943 0.2943 0.2094 0.1479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788544.90882966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.53247605
PAW double counting = 205973.93667100 -204623.08777885
entropy T*S EENTRO = -0.14377296
eigenvalues EBANDS = -31250.45280128
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.18991114 eV
energy without entropy = -2064.04613818 energy(sigma->0) = -2064.14198682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3132
total energy-change (2. order) :-0.9115526E-03 (-0.1059746E-02)
number of electron 1828.9999671 magnetization
augmentation part 351.1634642 magnetization
Broyden mixing:
rms(total) = 0.49490E-01 rms(broyden)= 0.49259E-01
rms(prec ) = 0.59299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8081
2.8290 2.3136 1.8670 1.1816 1.1816 0.7898 0.6057 0.6057 0.6303 0.4753
0.4753 0.4387 0.4387 0.3154 0.2939 0.2939 0.2613 0.2096 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788574.10230783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.61829483
PAW double counting = 205961.84806652 -204610.34872855
entropy T*S EENTRO = -0.14987353
eigenvalues EBANDS = -31221.99039870
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.19082269 eV
energy without entropy = -2064.04094916 energy(sigma->0) = -2064.14086485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2961
total energy-change (2. order) :-0.4495341E-03 (-0.3790288E-03)
number of electron 1828.9999671 magnetization
augmentation part 351.1587498 magnetization
Broyden mixing:
rms(total) = 0.31504E-01 rms(broyden)= 0.31469E-01
rms(prec ) = 0.37386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8301
2.9418 2.7494 1.6153 1.6153 0.9930 0.9930 0.6181 0.6181 0.6474 0.4831
0.4831 0.4746 0.4746 0.3800 0.2976 0.2976 0.2974 0.2641 0.2096 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788598.39147505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.66373509
PAW double counting = 205957.03693211 -204605.29021686
entropy T*S EENTRO = -0.14911248
eigenvalues EBANDS = -31197.99525958
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.19127223 eV
energy without entropy = -2064.04215974 energy(sigma->0) = -2064.14156806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2943
total energy-change (2. order) :-0.2864696E-02 (-0.3690274E-03)
number of electron 1828.9999670 magnetization
augmentation part 351.1470294 magnetization
Broyden mixing:
rms(total) = 0.16912E-01 rms(broyden)= 0.16735E-01
rms(prec ) = 0.22094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8515
3.2462 2.6962 1.7471 1.7471 1.0403 1.0403 0.6578 0.6578 0.6164 0.5872
0.5872 0.4782 0.4782 0.4021 0.4021 0.2955 0.2955 0.2873 0.2619 0.2096
0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788625.81927980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.70183459
PAW double counting = 205943.54558598 -204591.67130033
entropy T*S EENTRO = -0.14541399
eigenvalues EBANDS = -31170.73968792
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.19413692 eV
energy without entropy = -2064.04872293 energy(sigma->0) = -2064.14566559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2853
total energy-change (2. order) :-0.3574528E-02 (-0.2832512E-03)
number of electron 1828.9999670 magnetization
augmentation part 351.1462482 magnetization
Broyden mixing:
rms(total) = 0.19132E-01 rms(broyden)= 0.19000E-01
rms(prec ) = 0.22935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8913
3.8248 2.7499 1.8765 1.8765 1.1315 1.1315 0.7049 0.7049 0.6144 0.6144
0.5716 0.5716 0.4780 0.4780 0.3922 0.3922 0.2949 0.2949 0.2879 0.2609
0.2096 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788646.96456720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.70777659
PAW double counting = 205943.24521890 -204591.57165096
entropy T*S EENTRO = -0.14357170
eigenvalues EBANDS = -31149.40504163
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.19771145 eV
energy without entropy = -2064.05413975 energy(sigma->0) = -2064.14985422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2763
total energy-change (2. order) :-0.3146057E-02 (-0.1139266E-03)
number of electron 1828.9999670 magnetization
augmentation part 351.1497993 magnetization
Broyden mixing:
rms(total) = 0.14266E-01 rms(broyden)= 0.14252E-01
rms(prec ) = 0.16324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9180
4.3658 2.7934 1.9534 1.9534 1.0760 1.0760 1.0170 0.6915 0.6915 0.6674
0.5644 0.5644 0.4783 0.4783 0.4863 0.3823 0.3823 0.2948 0.2948 0.2851
0.2612 0.2096 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788664.22693597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.71006509
PAW double counting = 205939.61806878 -204588.30020015
entropy T*S EENTRO = -0.14302856
eigenvalues EBANDS = -31131.79295126
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.20085751 eV
energy without entropy = -2064.05782895 energy(sigma->0) = -2064.15318132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2682
total energy-change (2. order) :-0.2372548E-02 (-0.5085720E-04)
number of electron 1828.9999670 magnetization
augmentation part 351.1509979 magnetization
Broyden mixing:
rms(total) = 0.79440E-02 rms(broyden)= 0.79255E-02
rms(prec ) = 0.95404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9686
5.3152 2.8564 2.0108 2.0108 1.2803 1.2803 0.8365 0.8365 0.6718 0.6718
0.4789 0.4789 0.5565 0.5565 0.5747 0.5747 0.3811 0.3811 0.2947 0.2947
0.2851 0.2612 0.2096 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788674.21808042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.70075631
PAW double counting = 205938.99575632 -204587.97934725
entropy T*S EENTRO = -0.14463656
eigenvalues EBANDS = -31121.49180301
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.20323005 eV
energy without entropy = -2064.05859350 energy(sigma->0) = -2064.15501787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2511
total energy-change (2. order) :-0.1836806E-02 (-0.4217024E-04)
number of electron 1828.9999671 magnetization
augmentation part 351.1519745 magnetization
Broyden mixing:
rms(total) = 0.44060E-02 rms(broyden)= 0.43314E-02
rms(prec ) = 0.56099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9972
6.0659 2.8830 2.2346 1.8240 1.5625 1.1922 0.8564 0.8564 0.7279 0.6885
0.6885 0.5781 0.5781 0.4785 0.4785 0.4948 0.4948 0.3774 0.3774 0.2947
0.2947 0.2850 0.2612 0.2096 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788680.51558679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.69923277
PAW double counting = 205937.51887324 -204586.62724321
entropy T*S EENTRO = -0.14566721
eigenvalues EBANDS = -31115.06880021
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.20506686 eV
energy without entropy = -2064.05939965 energy(sigma->0) = -2064.15651112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2349
total energy-change (2. order) :-0.1133312E-02 (-0.1682474E-04)
number of electron 1828.9999670 magnetization
augmentation part 351.1519490 magnetization
Broyden mixing:
rms(total) = 0.24436E-02 rms(broyden)= 0.24186E-02
rms(prec ) = 0.32203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0189
6.6577 2.8716 2.1631 2.1631 1.5703 1.2924 0.9353 0.9353 0.7618 0.6961
0.6961 0.5696 0.5696 0.4786 0.4786 0.5190 0.5190 0.3807 0.3807 0.3595
0.2947 0.2947 0.2096 0.2612 0.2848 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788683.53490547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.69623260
PAW double counting = 205938.67502325 -204587.82188849
entropy T*S EENTRO = -0.14555897
eigenvalues EBANDS = -31112.00922765
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.20620017 eV
energy without entropy = -2064.06064120 energy(sigma->0) = -2064.15768052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2043
total energy-change (2. order) :-0.8061581E-03 (-0.4400852E-05)
number of electron 1828.9999671 magnetization
augmentation part 351.1515755 magnetization
Broyden mixing:
rms(total) = 0.16197E-02 rms(broyden)= 0.16134E-02
rms(prec ) = 0.21874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0385
7.0513 2.8682 2.4984 2.0353 1.7760 1.1730 1.0006 1.0006 0.6986 0.6986
0.7929 0.7277 0.5771 0.5771 0.4785 0.4785 0.5070 0.5070 0.3774 0.3774
0.1480 0.2096 0.2947 0.2947 0.2612 0.2849 0.3451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788684.92448160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.69714476
PAW double counting = 205939.09255001 -204588.21343371
entropy T*S EENTRO = -0.14540897
eigenvalues EBANDS = -31110.64750138
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.20700633 eV
energy without entropy = -2064.06159736 energy(sigma->0) = -2064.15853667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2043
total energy-change (2. order) :-0.8807483E-03 (-0.4112760E-05)
number of electron 1828.9999671 magnetization
augmentation part 351.1521455 magnetization
Broyden mixing:
rms(total) = 0.13213E-02 rms(broyden)= 0.13192E-02
rms(prec ) = 0.16996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0655
7.4567 3.0806 2.6318 2.3022 1.5035 1.5035 0.9995 0.9995 0.9492 0.7091
0.7091 0.6642 0.6642 0.5688 0.5688 0.4785 0.4785 0.4884 0.4884 0.3783
0.3783 0.1480 0.2096 0.2947 0.2947 0.2612 0.2849 0.3399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788685.69056662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.69603261
PAW double counting = 205939.92788053 -204589.03476553
entropy T*S EENTRO = -0.14530573
eigenvalues EBANDS = -31109.89528689
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.20788708 eV
energy without entropy = -2064.06258134 energy(sigma->0) = -2064.15945183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1773
total energy-change (2. order) :-0.6459700E-03 (-0.2644741E-05)
number of electron 1828.9999670 magnetization
augmentation part 351.1518544 magnetization
Broyden mixing:
rms(total) = 0.84170E-03 rms(broyden)= 0.83757E-03
rms(prec ) = 0.10407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0864
7.7310 3.3867 2.7351 2.2832 1.6769 1.6769 0.9842 0.9842 0.8332 0.8332
0.7240 0.7240 0.7559 0.5746 0.5746 0.4785 0.4785 0.5044 0.4904 0.4904
0.3789 0.3789 0.1480 0.2096 0.2947 0.2947 0.2612 0.2848 0.3351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788686.09864712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.69468161
PAW double counting = 205939.75196753 -204588.84285116
entropy T*S EENTRO = -0.14527189
eigenvalues EBANDS = -31109.50253657
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.20853305 eV
energy without entropy = -2064.06326115 energy(sigma->0) = -2064.16010908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1710
total energy-change (2. order) :-0.3277643E-03 (-0.1490947E-05)
number of electron 1828.9999671 magnetization
augmentation part 351.1518878 magnetization
Broyden mixing:
rms(total) = 0.87056E-03 rms(broyden)= 0.86799E-03
rms(prec ) = 0.10963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1036
7.9648 3.7591 2.8028 2.0145 2.0145 1.6731 1.2472 1.0085 1.0085 0.7443
0.7443 0.7393 0.6089 0.6089 0.5797 0.5797 0.4785 0.4785 0.5460 0.4617
0.4617 0.1480 0.3777 0.3777 0.2096 0.2947 0.2947 0.2612 0.2848 0.3365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788686.20838971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.69339223
PAW double counting = 205939.82998744 -204588.90482768
entropy T*S EENTRO = -0.14526939
eigenvalues EBANDS = -31109.40787826
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.20886081 eV
energy without entropy = -2064.06359143 energy(sigma->0) = -2064.16043768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1593
total energy-change (2. order) :-0.1631086E-03 (-0.7513557E-06)
number of electron 1828.9999670 magnetization
augmentation part 351.1517180 magnetization
Broyden mixing:
rms(total) = 0.59577E-03 rms(broyden)= 0.59408E-03
rms(prec ) = 0.69054E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1266
8.1581 4.2124 2.8353 2.1486 2.1486 1.7070 1.1026 1.1026 0.9992 0.9992
0.7369 0.7369 0.6848 0.6400 0.6400 0.5743 0.5743 0.4785 0.4785 0.4868
0.4868 0.1480 0.3782 0.3782 0.4068 0.2096 0.2947 0.2947 0.2612 0.2848
0.3368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788686.26640897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.69242126
PAW double counting = 205939.98773969 -204589.05182539
entropy T*S EENTRO = -0.14531651
eigenvalues EBANDS = -31109.35975856
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.20902392 eV
energy without entropy = -2064.06370741 energy(sigma->0) = -2064.16058508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1593
total energy-change (2. order) :-0.1045993E-03 (-0.6918700E-06)
number of electron 1828.9999670 magnetization
augmentation part 351.1515985 magnetization
Broyden mixing:
rms(total) = 0.45394E-03 rms(broyden)= 0.45289E-03
rms(prec ) = 0.52856E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1487
8.3142 4.7250 2.8834 2.2978 2.2978 1.5147 1.5147 1.0979 1.0979 0.7836
0.7836 0.7431 0.7431 0.7162 0.4785 0.4785 0.5894 0.5894 0.5783 0.5783
0.4821 0.4821 0.1480 0.3778 0.3778 0.4059 0.2096 0.2947 0.2947 0.2612
0.2848 0.3357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788686.27204102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.69206783
PAW double counting = 205939.97860214 -204589.02973298
entropy T*S EENTRO = -0.14531162
eigenvalues EBANDS = -31109.36683744
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.20912852 eV
energy without entropy = -2064.06381690 energy(sigma->0) = -2064.16069131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1557
total energy-change (2. order) :-0.4828500E-04 (-0.3576125E-06)
number of electron 1828.9999670 magnetization
augmentation part 351.1516516 magnetization
Broyden mixing:
rms(total) = 0.27252E-03 rms(broyden)= 0.27187E-03
rms(prec ) = 0.32355E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1610
8.4396 5.1211 2.8509 2.3625 2.3625 1.5768 1.5768 1.0779 1.0779 0.8974
0.8974 0.7501 0.7501 0.6941 0.6941 0.5737 0.5737 0.4785 0.4785 0.5594
0.5594 0.4866 0.4866 0.1480 0.3782 0.3782 0.4032 0.2096 0.2947 0.2947
0.2612 0.2848 0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788686.29022861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.69173512
PAW double counting = 205940.12603101 -204589.17581699
entropy T*S EENTRO = -0.14528856
eigenvalues EBANDS = -31109.34973333
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.20917681 eV
energy without entropy = -2064.06388825 energy(sigma->0) = -2064.16074729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) :-0.2550555E-04 (-0.2821445E-06)
number of electron 1828.9999670 magnetization
augmentation part 351.1515952 magnetization
Broyden mixing:
rms(total) = 0.16960E-03 rms(broyden)= 0.16760E-03
rms(prec ) = 0.21008E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1715
8.5382 5.4120 2.8812 2.5334 2.2197 1.7018 1.7018 1.0912 1.0912 0.8943
0.8943 0.9304 0.7206 0.7206 0.7513 0.5816 0.5816 0.4785 0.4785 0.5746
0.5746 0.5352 0.4781 0.4781 0.1480 0.3780 0.3780 0.4036 0.2096 0.2947
0.2947 0.2612 0.2848 0.3361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788686.31890917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.69190617
PAW double counting = 205940.00952309 -204589.05945361
entropy T*S EENTRO = -0.14524195
eigenvalues EBANDS = -31109.32115141
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.20920231 eV
energy without entropy = -2064.06396036 energy(sigma->0) = -2064.16078833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1604814E-04 (-0.1817697E-06)
number of electron 1828.9999670 magnetization
augmentation part 351.1516454 magnetization
Broyden mixing:
rms(total) = 0.10522E-03 rms(broyden)= 0.10503E-03
rms(prec ) = 0.13461E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1760
8.5950 5.5540 2.8814 2.7342 2.0037 2.0037 1.4472 1.2823 1.0887 1.0887
0.9620 0.9620 0.7253 0.7253 0.7068 0.6540 0.6540 0.5778 0.5778 0.4785
0.4785 0.5133 0.5133 0.5113 0.1480 0.4463 0.3780 0.3780 0.4103 0.2096
0.2947 0.2947 0.2612 0.2848 0.3361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788686.34226664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.69218882
PAW double counting = 205939.98766182 -204589.03712664
entropy T*S EENTRO = -0.14524637
eigenvalues EBANDS = -31109.29855392
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.20921836 eV
energy without entropy = -2064.06397199 energy(sigma->0) = -2064.16080290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1521
total energy-change (2. order) :-0.1162215E-04 (-0.1431814E-06)
number of electron 1828.9999670 magnetization
augmentation part 351.1516381 magnetization
Broyden mixing:
rms(total) = 0.11133E-03 rms(broyden)= 0.11107E-03
rms(prec ) = 0.13629E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
8.6311 5.6944 2.9315 2.9315 2.1295 2.1295 1.5278 1.5278 1.1118 1.1118
0.9488 0.9488 0.8487 0.7313 0.7313 0.6493 0.6493 0.4785 0.4785 0.5778
0.5778 0.6343 0.1480 0.5064 0.5064 0.5046 0.2096 0.2947 0.2947 0.2612
0.2848 0.3780 0.3780 0.4176 0.4176 0.3361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788686.36926745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.69237655
PAW double counting = 205939.93930211 -204588.98952854
entropy T*S EENTRO = -0.14524934
eigenvalues EBANDS = -31109.27098786
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.20922998 eV
energy without entropy = -2064.06398064 energy(sigma->0) = -2064.16081353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1494
total energy-change (2. order) :-0.8550996E-05 (-0.1114033E-06)
number of electron 1828.9999670 magnetization
augmentation part 351.1516381 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 621915.48310073
-Hartree energ DENC = -788686.39403093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.69241617
PAW double counting = 205939.90745708 -204588.95914922
entropy T*S EENTRO = -0.14526219
eigenvalues EBANDS = -31109.24479399
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.20923853 eV
energy without entropy = -2064.06397634 energy(sigma->0) = -2064.16081780
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0397 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -80.8837 2 -81.5731 3 -81.4157 4 -81.3016 5 -81.5808
6 -81.5689 7 -81.9249 8 -80.9238 9 -80.9006 10 -81.5699
11 -81.3850 12 -81.2790 13 -81.5758 14 -81.5076 15 -81.9246
16 -81.0465 17 -80.8937 18 -81.5681 19 -81.3590 20 -81.2807
21 -81.5719 22 -81.5034 23 -81.9237 24 -81.0223 25 -80.9889
26 -81.5720 27 -81.3911 28 -81.2914 29 -81.5651 30 -81.5128
31 -81.9251 32 -80.9167 33 -80.9885 34 -81.5710 35 -81.4083
36 -81.3276 37 -81.5660 38 -81.5551 39 -81.9238 40 -81.1568
41 -80.8523 42 -81.5724 43 -81.4627 44 -81.2838 45 -81.5777
46 -81.5059 47 -81.9231 48 -80.9688 49 -80.8748 50 -81.5692
51 -81.3998 52 -81.2820 53 -81.5729 54 -81.4970 55 -81.9243
56 -81.0593 57 -81.0561 58 -81.5705 59 -81.4561 60 -81.2861
61 -81.5805 62 -81.5136 63 -81.9243 64 -81.2229 65 -80.9449
66 -81.5717 67 -81.4222 68 -81.2932 69 -81.5711 70 -81.5105
71 -81.9245 72 -80.9398 73 -74.7474 74 -75.1305 75 -75.1270
76 -74.7523 77 -74.7507 78 -74.5127 79 -74.5596 80 -74.7538
81 -74.7979 82 -74.6285 83 -74.6434 84 -74.7760 85 -74.3034
86 -74.2984 87 -74.3738 88 -74.3002 89 -74.9204 90 -75.1258
91 -75.1312 92 -74.7714 93 -74.7015 94 -74.5000 95 -74.5191
96 -74.8160 97 -74.7997 98 -74.6117 99 -74.6094 100 -74.7902
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-.257E+02 0.666E+02 -.366E+03 0.289E+02 -.736E+02 0.368E+03 -.318E+01 0.703E+01 -.226E+01 -.329E-05 -.747E-04 0.131E-03
-.696E+02 0.161E+02 -.369E+03 0.768E+02 -.187E+02 0.371E+03 -.721E+01 0.254E+01 -.263E+01 0.311E-04 -.986E-05 0.109E-03
-.110E+02 0.781E+02 -.376E+03 0.123E+02 -.847E+02 0.380E+03 -.125E+01 0.674E+01 -.421E+01 0.361E-04 -.230E-04 0.677E-04
-.662E+02 0.115E+02 -.361E+03 0.733E+02 -.138E+02 0.362E+03 -.718E+01 0.229E+01 -.148E+01 0.573E-04 0.163E-04 0.545E-04
-.333E+02 0.558E+02 -.373E+03 0.367E+02 -.623E+02 0.376E+03 -.341E+01 0.651E+01 -.351E+01 0.509E-04 0.263E-04 0.839E-04
0.165E+02 0.684E+02 -.290E+03 -.195E+02 -.754E+02 0.289E+03 0.227E+01 0.587E+01 0.653E+00 0.440E-04 -.881E-04 0.803E-04
-.595E+02 0.161E+02 -.297E+03 0.648E+02 -.166E+02 0.296E+03 -.552E+01 0.256E+00 0.555E+00 0.951E-04 -.506E-04 0.834E-04
-.668E+01 -.125E+02 -.289E+03 0.565E+01 0.147E+02 0.294E+03 0.754E+00 -.257E+01 -.488E+01 0.667E-04 -.257E-04 0.929E-04
-----------------------------------------------------------------------------------------------
-.693E+02 0.145E+03 0.370E+03 0.400E-11 -.506E-12 -.151E-10 0.693E+02 -.145E+03 -.370E+03 -.405E-05 -.319E-03 -.121E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.79460 2.25118 14.45377 -0.002403 -0.001519 0.003798
2.32923 4.60948 6.80720 0.000874 0.007754 -2.195848
0.05439 2.31527 11.36392 0.010809 -0.000610 -0.008722
2.32923 4.60948 9.74919 -0.020734 -0.029190 0.582811
0.02334 2.30359 8.27819 -0.041036 -0.004678 1.532535
2.35489 4.65458 12.73340 0.009001 -0.000285 -0.006911
0.02334 2.30359 5.33620 -0.005762 -0.015330 3.233954
2.20653 4.42804 15.68313 0.027755 -0.008182 -0.028885
0.03724 6.93103 14.48204 -0.014180 0.011930 0.042917
2.32923 9.22126 6.80720 0.010978 0.004447 -2.183950
0.04463 6.95671 11.37919 0.008357 0.002542 -0.018114
2.32923 9.22126 9.74919 -0.100734 -0.149914 0.501221
0.02334 6.91537 8.27819 -0.003488 -0.063030 1.592696
2.39491 9.30881 12.72537 0.004996 0.011830 -0.021354
0.02334 6.91537 5.33620 -0.005652 -0.011617 3.236517
2.20301 9.15834 15.64979 0.007152 0.026937 -0.026656
0.00615 11.56868 14.51373 0.047702 0.045674 0.028821
2.32923 13.83304 6.80720 0.004120 0.004506 -2.176597
13.82599 11.50623 11.38496 0.007435 0.002377 -0.005295
2.32923 13.83304 9.74919 0.000652 -0.099768 0.605591
0.02334 11.52715 8.27819 0.028124 0.012830 1.627346
2.35007 0.00902 12.69583 -0.001388 0.008494 -0.019669
0.02334 11.52715 5.33620 0.006228 0.016498 3.238921
2.20953 13.77862 15.67842 -0.014145 0.017172 0.018907
4.60197 2.24282 14.54754 0.001102 -0.003796 0.007633
6.94101 4.60948 6.80720 0.007610 0.008765 -2.186648
4.65099 2.33442 11.40698 0.001491 0.001550 -0.003244
6.94101 4.60948 9.74919 -0.127850 0.012357 0.655714
4.63512 2.30359 8.27819 -0.014875 -0.051983 1.722608
6.98153 4.65732 12.73638 0.012545 0.001539 -0.025998
4.63512 2.30359 5.33620 -0.007464 -0.013219 3.241594
6.77123 4.50652 15.69364 0.006009 -0.021554 -0.001976
4.57455 6.89848 14.55648 -0.004502 -0.012318 0.007912
6.94101 9.22126 6.80720 0.003702 -0.002240 -2.193430
4.64447 6.93557 11.40891 0.006719 0.000249 -0.004549
6.94101 9.22126 9.74919 0.009568 -0.071738 0.562056
4.63512 6.91537 8.27819 -0.004128 -0.018677 1.719011
6.96285 9.23808 12.72496 0.016311 0.004464 0.025307
4.63512 6.91537 5.33620 -0.003138 -0.001522 3.241175
6.79268 9.10439 15.70028 -0.252815 -0.094984 0.734929
4.66236 11.56990 14.47282 -0.052753 0.054341 -0.056431
6.94101 13.83304 6.80720 0.004617 -0.000760 -2.193988
4.65934 11.53974 11.36642 0.000838 0.003205 -0.013520
6.94101 13.83304 9.74919 0.098737 0.119002 0.546919
4.63512 11.52715 8.27819 -0.052864 -0.008597 1.535270
6.92173 13.81124 12.74928 -0.023554 0.006850 -0.004695
4.63512 11.52715 5.33620 -0.002756 0.000715 3.248982
7.07657 0.15536 15.69709 -0.008547 0.013366 0.005201
9.31189 2.38139 14.49701 0.002313 -0.000025 -0.001571
11.55279 4.60948 6.80720 0.003537 0.006687 -2.181937
9.21530 2.28211 11.38156 0.004659 -0.000582 -0.004706
11.55279 4.60948 9.74919 0.098719 0.030077 0.390927
9.24690 2.30359 8.27819 0.024356 0.000076 1.610538
11.56203 4.60245 12.66470 0.002731 -0.014673 -0.004754
9.24690 2.30359 5.33620 0.006293 0.002696 3.232153
11.64115 4.72096 15.63085 0.012700 -0.004468 0.002056
9.24512 6.90152 14.47850 -0.013611 0.036062 0.086002
11.55279 9.22126 6.80720 -0.001160 -0.006527 -2.184446
9.28166 6.93862 11.37351 -0.026063 -0.000860 -0.005459
11.55279 9.22126 9.74919 0.051002 0.122168 0.956070
9.24690 6.91537 8.27819 -0.023794 -0.005350 1.553585
11.53084 9.20653 12.83780 -0.049928 -0.062034 -0.126206
9.24690 6.91537 5.33620 -0.010056 0.003607 3.243482
11.63490 9.32802 15.85613 -0.093494 0.206718 -0.313890
9.16794 11.48678 14.54201 -0.008790 -0.004288 0.041620
11.55279 13.83304 6.80720 0.003600 -0.003259 -2.186304
9.26778 11.53313 11.39952 -0.010606 0.008630 -0.016172
11.55279 13.83304 9.74919 -0.053616 -0.024923 0.527146
9.24690 11.52715 8.27819 -0.020453 0.036476 1.672211
11.56035 0.02407 12.71487 0.001134 0.004647 -0.025749
9.24690 11.52715 5.33620 -0.002322 0.007605 3.234054
11.39464 13.72882 15.68108 -0.013129 0.007867 0.018180
1.34532 3.69447 14.21386 -0.018136 -0.005842 -0.006584
3.63021 3.30850 6.80720 2.287466 -2.284076 -0.930986
1.02825 1.29868 6.80720 -2.281949 2.283378 -0.916352
3.20996 0.90648 14.24361 0.002234 -0.006894 0.003289
1.41622 3.69772 11.25462 0.001904 0.002624 0.015112
3.63021 3.30850 9.74919 1.902390 -1.882839 -0.305726
1.02825 1.29868 9.74919 -1.998237 2.004428 -0.327343
3.24930 0.91953 11.24275 0.000079 -0.002333 0.013876
1.32432 3.60457 8.27819 1.722160 1.736215 -0.127773
3.70259 3.21447 12.74149 -0.008580 0.000021 -0.003623
0.93326 1.38478 12.70327 -0.010459 -0.005142 -0.005208
3.33414 1.00261 8.27819 -1.720920 -1.704581 -0.175898
1.32432 3.60457 5.33620 -0.360509 -0.345664 -0.219563
3.67216 3.28502 15.71914 0.002594 -0.002801 -0.006687
0.99998 1.37506 15.65381 -0.016547 0.001350 -0.005419
3.33414 1.00261 5.33620 0.358066 0.363732 -0.230715
1.36897 8.37754 14.20283 -0.033684 -0.009310 -0.010927
3.63021 7.92028 6.80720 2.289234 -2.279555 -0.934846
1.02825 5.91046 6.80720 -2.278675 2.282506 -0.919532
3.21278 5.50314 14.26217 0.020141 0.003527 -0.006310
1.42703 8.32213 11.24616 0.003712 0.001986 0.015560
3.63021 7.92028 9.74919 1.944413 -1.906339 -0.298492
1.02825 5.91046 9.74919 -1.882281 1.946962 -0.362307
3.24081 5.52094 11.25743 0.011182 0.001704 0.015373
1.32432 8.21635 8.27819 1.723340 1.734510 -0.137255
3.70420 7.82770 12.73689 -0.006660 0.001426 0.000123
0.95087 6.02169 12.71052 -0.015112 0.006862 0.019301
3.33414 5.61439 8.27819 -1.740584 -1.729833 -0.139752
1.32432 8.21635 5.33620 -0.362072 -0.359314 -0.227892
3.67425 7.94980 15.71831 0.014257 -0.010983 0.011679
1.12790 6.08483 15.63275 -0.038254 0.022630 -0.013706
3.33414 5.61439 5.33620 0.353654 0.360672 -0.227688
1.39646 12.93707 14.18161 -0.010123 0.003000 -0.003546
3.63021 12.53206 6.80720 2.296983 -2.282256 -0.916264
1.02825 10.52224 6.80720 -2.279339 2.289702 -0.921267
3.26691 10.13984 14.21903 0.014378 0.009266 -0.011517
1.41684 12.92738 11.24912 0.000369 0.002397 0.012930
3.63021 12.53206 9.74919 2.010083 -1.937822 -0.337371
1.02825 10.52224 9.74919 -1.918329 1.970467 -0.352279
3.25637 10.15114 11.23919 0.002037 0.001530 0.014951
1.32432 12.82813 8.27819 1.711234 1.720327 -0.157344
3.73661 12.45373 12.70728 -0.005602 -0.005636 -0.003693
0.95031 10.62871 12.71006 -0.020323 -0.006335 0.003430
3.33414 10.22617 8.27819 -1.698285 -1.703113 -0.180444
1.32432 12.82813 5.33620 -0.367883 -0.363949 -0.227467
3.73199 12.57084 15.62545 0.021835 -0.023345 -0.001833
1.14999 10.73391 15.64681 -0.031290 0.025089 -0.025468
3.33414 10.22617 5.33620 0.355027 0.349359 -0.230753
6.01171 3.64015 14.24440 0.008432 -0.001067 -0.004629
8.24199 3.30850 6.80720 2.272357 -2.289507 -0.916794
5.64003 1.29868 6.80720 -2.283130 2.279101 -0.930163
7.89183 0.96347 14.24873 -0.000828 0.001467 -0.008140
6.02009 3.69556 11.24800 0.010614 -0.000148 0.014784
8.24199 3.30850 9.74919 1.950125 -1.919760 -0.318400
5.64003 1.29868 9.74919 -1.912221 1.894238 -0.331026
7.86261 0.92123 11.23708 -0.010077 -0.003939 0.013371
5.93610 3.60457 8.27819 1.742596 1.745757 -0.145920
8.34556 3.23969 12.71670 0.003061 -0.001393 0.001557
5.54987 1.39046 12.73586 -0.005280 0.001665 -0.004875
7.94592 1.00261 8.27819 -1.717027 -1.721554 -0.162542
5.93610 3.60457 5.33620 -0.351106 -0.345746 -0.224551
8.42172 3.47419 15.61175 0.000030 -0.003342 0.002617
5.50925 1.20288 15.71573 -0.000297 -0.002366 -0.007888
7.94592 1.00261 5.33620 0.358460 0.354324 -0.222124
5.98918 8.27443 14.22586 0.055328 0.057649 0.126382
8.24199 7.92028 6.80720 2.276915 -2.283578 -0.919853
5.64003 5.91046 6.80720 -2.282558 2.279222 -0.932007
7.80843 5.54046 14.21755 0.008278 0.007037 0.018482
6.02329 8.29729 11.25088 0.005020 -0.002624 0.013979
8.24199 7.92028 9.74919 1.937110 -1.935153 -0.300352
5.64003 5.91046 9.74919 -1.902224 1.898795 -0.320364
7.84944 5.52421 11.25942 -0.002618 0.003741 0.018764
5.93610 8.21635 8.27819 1.742713 1.737603 -0.131627
8.32984 7.81686 12.72435 0.000937 -0.002363 -0.012673
5.52456 5.98364 12.74005 -0.004132 0.002082 -0.001589
7.94592 5.61439 8.27819 -1.713264 -1.714293 -0.147852
5.93610 8.21635 5.33620 -0.357239 -0.362687 -0.230077
8.34831 7.94671 15.69881 -0.392250 -0.010611 -0.313844
5.62481 5.99106 15.73538 0.014332 0.010304 0.001660
7.94592 5.61439 5.33620 0.361982 0.360921 -0.229745
6.05936 12.94321 14.17671 -0.009352 0.003789 -0.009110
8.24199 12.53206 6.80720 2.275773 -2.279908 -0.925926
5.64003 10.52224 6.80720 -2.282942 2.289802 -0.918816
7.81748 10.08074 14.24169 -0.056290 -0.035952 0.080057
6.03577 12.92841 11.25540 0.001728 -0.001067 0.014545
8.24199 12.53206 9.74919 1.885778 -1.958818 -0.319233
5.64003 10.52224 9.74919 -1.918288 1.980059 -0.289537
7.85284 10.12424 11.25855 -0.008477 0.001044 0.014096
5.93610 12.82813 8.27819 1.727020 1.721957 -0.148040
8.32839 12.43450 12.72748 0.013286 -0.016394 0.014773
5.55921 10.60931 12.69608 -0.004429 -0.002396 0.003125
7.94592 10.22617 8.27819 -1.738877 -1.756754 -0.119048
5.93610 12.82813 5.33620 -0.354654 -0.357886 -0.223354
8.13841 12.40032 15.69844 0.030345 -0.029979 -0.026121
5.69745 10.64945 15.64394 0.036507 -0.080162 0.057653
7.94592 10.22617 5.33620 0.364714 0.350025 -0.227886
10.69164 3.73815 14.19855 -0.009045 0.007293 0.004731
12.85377 3.30850 6.80720 2.291212 -2.295981 -0.918357
10.25181 1.29868 6.80720 -2.287059 2.278466 -0.924286
12.44316 0.85935 14.19131 -0.002720 0.004093 0.006111
10.64516 3.70239 11.24559 -0.004669 0.003040 0.019815
12.85377 3.30850 9.74919 1.970303 -1.998431 -0.371495
10.25181 1.29868 9.74919 -1.908204 1.946166 -0.336009
12.46040 0.89835 11.25660 -0.007397 -0.004104 0.018240
10.54788 3.60457 8.27819 1.725664 1.728706 -0.156129
12.93686 3.20406 12.69611 0.004577 -0.001149 0.004818
10.16616 1.39981 12.71589 0.014391 -0.002895 -0.006524
12.55770 1.00261 8.27819 -1.727020 -1.726055 -0.142590
10.54788 3.60457 5.33620 -0.353735 -0.354260 -0.227024
12.72078 3.12084 15.60515 0.004811 0.010125 0.017039
10.32027 1.45275 15.68042 -0.003746 0.005934 -0.010636
12.55770 1.00261 5.33620 0.351525 0.357529 -0.223264
10.65103 8.28713 14.21528 0.047638 0.036739 0.063085
12.85377 7.92028 6.80720 2.283723 -2.280451 -0.921631
10.25181 5.91046 6.80720 -2.290083 2.284135 -0.917425
12.53231 5.50569 14.20694 0.014429 0.013604 0.023497
10.63655 8.30550 11.25503 0.008640 0.015859 0.063847
12.85377 7.92028 9.74919 1.956251 -1.926873 -0.322794
10.25181 5.91046 9.74919 -2.013249 1.990483 -0.294426
12.47739 5.53195 11.23613 -0.002880 -0.000119 0.013881
10.54788 8.21635 8.27819 1.727420 1.709514 -0.166720
12.94713 7.84777 12.70702 0.000074 0.012490 0.000542
10.16969 6.00384 12.71970 0.000993 0.011347 0.017040
12.55770 5.61439 8.27819 -1.709219 -1.694227 -0.168267
10.54788 8.21635 5.33620 -0.351075 -0.362518 -0.233175
12.77640 7.78365 15.65272 -0.123240 -0.072067 0.041567
10.16100 5.88578 15.65685 0.003305 0.065723 0.034222
12.55770 5.61439 5.33620 0.356607 0.365552 -0.230485
10.55978 12.90446 14.24690 -0.006548 -0.033211 0.002007
12.85377 12.53206 6.80720 2.280952 -2.274844 -0.926136
10.25181 10.52224 6.80720 -2.284695 2.287308 -0.927748
12.48320 10.13609 14.28554 -0.093329 -0.107640 0.262900
10.62786 12.90898 11.23903 -0.009631 -0.001185 0.017055
12.85377 12.53206 9.74919 1.935187 -1.900274 -0.343643
10.25181 10.52224 9.74919 -1.954773 1.895030 -0.298461
12.46955 10.14276 11.24031 -0.013329 -0.008398 0.037794
10.54788 12.82813 8.27819 1.731927 1.714606 -0.158461
12.92018 12.42746 12.73195 0.006377 -0.018581 0.000382
10.15409 10.59367 12.73249 0.027197 -0.002819 0.002178
12.55770 10.22617 8.27819 -1.736606 -1.740543 -0.162980
10.54788 12.82813 5.33620 -0.347085 -0.359523 -0.225786
12.95219 12.61781 15.67658 0.007388 -0.011056 -0.012892
10.20260 10.52626 15.69301 -0.034988 -0.039169 0.032535
12.55770 10.22617 5.33620 0.350884 0.346648 -0.229480
6.42900 8.80210 17.51004 -0.286346 0.259459 2.216649
1.49127 4.15847 17.35346 -0.133315 0.087530 0.087685
1.54268 8.81581 17.37602 0.040399 -0.336983 0.203306
2.02716 13.43193 17.47626 -0.015144 0.030375 -0.043571
6.46783 3.76048 17.33570 0.001644 0.017351 0.008462
7.72960 0.76619 17.31316 -0.025404 -0.008013 -0.014456
12.16624 4.90009 17.42429 0.003746 -0.094638 0.112409
12.61209 9.90482 17.27222 -0.117911 -0.091238 -0.040799
10.88072 13.23130 17.38362 0.011318 0.005253 -0.003240
9.67956 8.53805 17.73377 1.204917 0.593479 0.351470
5.92257 8.97693 19.37654 0.594650 -0.220895 -2.222102
4.97297 7.44947 19.83738 -0.385434 -0.052058 -0.124494
7.27942 9.22447 20.64865 -0.182141 0.071524 -0.125541
4.88666 10.50225 19.36077 -0.574401 0.134380 0.001826
10.12712 7.61972 18.73872 1.044243 1.675140 -0.492979
4.18943 7.28313 19.09408 -0.192546 -0.145568 -0.187178
5.57738 6.54474 19.88152 0.289023 -0.242506 -0.096636
4.46899 7.53925 20.81555 0.125249 0.226939 -0.029167
7.88283 8.33162 20.77572 0.412162 -0.278324 -0.015176
7.89422 10.07699 20.37086 0.439515 0.215464 -0.034918
6.83918 9.44840 21.64297 -0.167673 -0.041248 -0.355350
4.39934 10.66467 20.33683 0.092680 -0.062928 0.032587
5.45055 11.39957 19.10991 0.250197 0.225571 -0.084572
4.08782 10.39146 18.62199 -0.191539 0.026538 -0.169434
8.92372 8.28825 17.14308 -0.097497 -0.714840 -0.045476
0.68603 4.66271 17.60278 0.125298 -0.088245 -0.054202
1.70930 7.91289 17.72600 -0.076050 0.299353 -0.121912
2.64503 12.85454 17.95637 0.022747 -0.018804 0.005275
6.86331 2.90387 17.60577 0.006926 -0.000586 -0.011735
8.60316 0.45139 17.62540 0.008476 -0.006909 -0.004714
12.31593 4.07490 17.92850 -0.027291 0.130767 -0.078146
13.53846 9.59936 17.45874 -0.036873 0.004558 -0.012714
11.29482 12.45015 17.79780 -0.011395 -0.004620 -0.008109
9.72264 6.64426 18.63744 -0.692137 -1.111215 0.032199
11.22968 7.56909 18.62891 -0.198263 -0.224776 0.078424
9.95865 8.10824 19.71129 -0.272482 -0.322350 0.191636
-----------------------------------------------------------------------------------
total drift: 0.008358 0.071699 -0.256340
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2064.2092385321 eV
energy without entropy= -2064.0639763404 energy(sigma->0) = -2064.16081780
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.4 %
volume of typ 2: 5.3 %
volume of typ 3: 0.1 %
volume of typ 4: 0.2 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 2.281 6.559 2.223 11.063
2 2.267 6.575 2.113 10.955
3 2.270 6.544 2.124 10.939
4 2.282 6.622 2.177 11.081
5 2.269 6.587 2.130 10.987
6 2.265 6.565 2.086 10.916
7 2.207 6.433 2.140 10.779
8 2.280 6.559 2.251 11.090
9 2.280 6.555 2.231 11.066
10 2.267 6.575 2.113 10.955
11 2.269 6.541 2.124 10.934
12 2.284 6.626 2.184 11.095
13 2.269 6.587 2.129 10.986
14 2.268 6.573 2.108 10.949
15 2.207 6.433 2.140 10.780
16 2.283 6.567 2.233 11.083
17 2.277 6.547 2.218 11.043
18 2.267 6.575 2.113 10.955
19 2.269 6.539 2.122 10.930
20 2.283 6.625 2.183 11.091
21 2.269 6.587 2.129 10.985
22 2.268 6.577 2.099 10.944
23 2.207 6.433 2.140 10.780
24 2.271 6.563 2.215 11.049
25 2.274 6.537 2.194 11.006
26 2.267 6.575 2.113 10.955
27 2.269 6.535 2.121 10.925
28 2.282 6.621 2.176 11.080
29 2.269 6.587 2.128 10.984
30 2.266 6.565 2.094 10.925
31 2.207 6.433 2.140 10.780
32 2.281 6.558 2.250 11.088
33 2.272 6.533 2.195 11.000
34 2.267 6.575 2.113 10.955
35 2.268 6.535 2.123 10.926
36 2.282 6.621 2.175 11.078
37 2.269 6.587 2.128 10.984
38 2.267 6.571 2.095 10.933
39 2.207 6.433 2.140 10.780
40 2.264 6.536 2.200 11.000
41 2.278 6.550 2.225 11.053
42 2.267 6.575 2.113 10.955
43 2.271 6.548 2.124 10.943
44 2.284 6.625 2.181 11.089
45 2.269 6.587 2.130 10.987
46 2.268 6.572 2.104 10.945
47 2.207 6.433 2.140 10.780
48 2.283 6.557 2.241 11.081
49 2.278 6.550 2.224 11.052
50 2.267 6.575 2.113 10.955
51 2.270 6.542 2.126 10.937
52 2.284 6.628 2.188 11.100
53 2.269 6.587 2.129 10.985
54 2.272 6.583 2.117 10.972
55 2.207 6.433 2.140 10.780
56 2.281 6.564 2.247 11.092
57 2.272 6.541 2.175 10.987
58 2.267 6.575 2.113 10.955
59 2.268 6.540 2.114 10.922
60 2.283 6.621 2.171 11.076
61 2.269 6.587 2.130 10.986
62 2.265 6.556 2.086 10.907
63 2.207 6.433 2.140 10.780
64 2.256 6.517 2.167 10.939
65 2.273 6.535 2.202 11.010
66 2.267 6.575 2.113 10.955
67 2.269 6.537 2.121 10.926
68 2.283 6.624 2.181 11.089
69 2.269 6.587 2.129 10.984
70 2.269 6.574 2.103 10.945
71 2.207 6.433 2.140 10.780
72 2.282 6.563 2.238 11.084
73 1.265 2.860 0.004 4.129
74 1.267 2.849 0.003 4.119
75 1.267 2.849 0.003 4.119
76 1.266 2.845 0.003 4.115
77 1.265 2.852 0.003 4.120
78 1.267 2.842 0.003 4.113
79 1.267 2.847 0.003 4.117
80 1.265 2.853 0.003 4.121
81 1.267 2.858 0.003 4.128
82 1.268 2.839 0.003 4.110
83 1.268 2.846 0.003 4.117
84 1.267 2.858 0.003 4.128
85 1.274 2.792 0.003 4.070
86 1.276 2.828 0.004 4.108
87 1.279 2.821 0.004 4.103
88 1.274 2.792 0.003 4.070
89 1.266 2.866 0.004 4.136
90 1.267 2.849 0.003 4.119
91 1.267 2.849 0.003 4.119
92 1.267 2.840 0.003 4.110
93 1.265 2.849 0.003 4.117
94 1.267 2.842 0.003 4.113
95 1.267 2.842 0.003 4.113
96 1.265 2.854 0.003 4.122
97 1.267 2.858 0.003 4.128
98 1.267 2.843 0.003 4.113
99 1.267 2.848 0.003 4.118
100 1.267 2.858 0.003 4.128
101 1.274 2.792 0.003 4.070
102 1.275 2.825 0.004 4.104
103 1.279 2.808 0.004 4.090
104 1.274 2.792 0.003 4.070
105 1.266 2.859 0.004 4.129
106 1.267 2.849 0.003 4.119
107 1.267 2.849 0.003 4.119
108 1.267 2.841 0.003 4.111
109 1.265 2.848 0.003 4.116
110 1.267 2.845 0.003 4.115
111 1.268 2.842 0.003 4.112
112 1.265 2.860 0.003 4.129
113 1.267 2.858 0.003 4.128
114 1.267 2.846 0.003 4.117
115 1.268 2.842 0.003 4.113
116 1.267 2.859 0.003 4.129
117 1.274 2.792 0.003 4.070
118 1.279 2.813 0.004 4.096
119 1.278 2.822 0.004 4.104
120 1.274 2.792 0.003 4.070
121 1.265 2.857 0.004 4.126
122 1.267 2.849 0.003 4.119
123 1.267 2.849 0.003 4.119
124 1.264 2.860 0.004 4.127
125 1.265 2.850 0.003 4.118
126 1.267 2.844 0.003 4.115
127 1.268 2.840 0.003 4.111
128 1.265 2.855 0.003 4.122
129 1.267 2.858 0.003 4.128
130 1.267 2.845 0.003 4.116
131 1.267 2.842 0.003 4.112
132 1.267 2.858 0.003 4.128
133 1.274 2.792 0.003 4.070
134 1.280 2.807 0.004 4.091
135 1.276 2.826 0.004 4.106
136 1.274 2.792 0.003 4.070
137 1.265 2.857 0.004 4.125
138 1.267 2.849 0.003 4.119
139 1.267 2.849 0.003 4.119
140 1.268 2.836 0.003 4.107
141 1.265 2.854 0.003 4.121
142 1.267 2.844 0.003 4.114
143 1.268 2.841 0.003 4.111
144 1.265 2.852 0.003 4.121
145 1.267 2.858 0.003 4.128
146 1.268 2.842 0.003 4.113
147 1.268 2.839 0.003 4.110
148 1.267 2.858 0.003 4.128
149 1.274 2.792 0.003 4.070
150 1.272 2.834 0.003 4.109
151 1.275 2.826 0.004 4.105
152 1.274 2.792 0.003 4.070
153 1.269 2.841 0.003 4.113
154 1.267 2.849 0.003 4.119
155 1.267 2.849 0.003 4.119
156 1.267 2.843 0.003 4.114
157 1.265 2.859 0.003 4.127
158 1.267 2.842 0.003 4.112
159 1.267 2.847 0.003 4.116
160 1.265 2.854 0.003 4.122
161 1.267 2.859 0.003 4.128
162 1.267 2.844 0.003 4.114
163 1.268 2.846 0.003 4.117
164 1.267 2.858 0.003 4.128
165 1.274 2.792 0.003 4.070
166 1.276 2.823 0.004 4.103
167 1.279 2.812 0.004 4.095
168 1.274 2.792 0.003 4.070
169 1.269 2.844 0.003 4.116
170 1.267 2.849 0.003 4.119
171 1.267 2.849 0.003 4.119
172 1.269 2.845 0.003 4.117
173 1.266 2.854 0.003 4.123
174 1.267 2.845 0.003 4.115
175 1.267 2.843 0.003 4.113
176 1.265 2.852 0.003 4.121
177 1.267 2.859 0.003 4.128
178 1.267 2.847 0.003 4.118
179 1.267 2.847 0.003 4.117
180 1.267 2.859 0.003 4.128
181 1.274 2.792 0.003 4.070
182 1.280 2.811 0.004 4.095
183 1.277 2.823 0.004 4.103
184 1.274 2.792 0.003 4.070
185 1.269 2.832 0.003 4.105
186 1.267 2.849 0.003 4.119
187 1.267 2.849 0.003 4.119
188 1.265 2.866 0.004 4.135
189 1.265 2.849 0.003 4.117
190 1.267 2.844 0.003 4.114
191 1.267 2.846 0.003 4.116
192 1.265 2.853 0.003 4.121
193 1.267 2.859 0.003 4.128
194 1.267 2.846 0.003 4.117
195 1.267 2.845 0.003 4.115
196 1.267 2.858 0.003 4.128
197 1.274 2.792 0.003 4.070
198 1.277 2.812 0.004 4.092
199 1.277 2.826 0.004 4.107
200 1.274 2.792 0.003 4.070
201 1.265 2.857 0.004 4.125
202 1.267 2.849 0.003 4.119
203 1.267 2.849 0.003 4.119
204 1.263 2.854 0.003 4.120
205 1.265 2.855 0.003 4.122
206 1.267 2.844 0.003 4.114
207 1.268 2.842 0.003 4.113
208 1.265 2.844 0.003 4.112
209 1.267 2.858 0.003 4.128
210 1.267 2.844 0.003 4.114
211 1.268 2.842 0.003 4.113
212 1.267 2.858 0.003 4.128
213 1.274 2.792 0.003 4.070
214 1.277 2.820 0.004 4.101
215 1.276 2.827 0.004 4.106
216 1.274 2.792 0.003 4.070
217 1.262 2.794 0.002 4.058
218 1.260 2.880 0.009 4.149
219 1.257 2.885 0.009 4.150
220 1.259 2.886 0.009 4.154
221 1.258 2.885 0.008 4.151
222 1.256 2.890 0.008 4.154
223 1.259 2.878 0.009 4.146
224 1.259 2.882 0.008 4.149
225 1.256 2.890 0.009 4.155
226 1.246 2.912 0.015 4.173
227 0.690 0.907 0.186 1.784
228 0.673 1.513 0.017 2.204
229 0.673 1.509 0.018 2.199
230 0.674 1.516 0.018 2.208
231 0.673 1.464 0.039 2.176
232 0.163 0.002 0.000 0.165
233 0.163 0.002 0.000 0.165
234 0.161 0.002 0.000 0.163
235 0.165 0.002 0.000 0.167
236 0.164 0.002 0.000 0.166
237 0.159 0.002 0.000 0.161
238 0.161 0.002 0.000 0.163
239 0.163 0.002 0.000 0.165
240 0.162 0.002 0.000 0.165
241 0.143 0.006 0.000 0.150
242 0.150 0.006 0.000 0.156
243 0.152 0.005 0.000 0.158
244 0.154 0.006 0.000 0.160
245 0.148 0.006 0.000 0.154
246 0.150 0.006 0.000 0.156
247 0.153 0.006 0.000 0.159
248 0.142 0.005 0.000 0.148
249 0.152 0.006 0.000 0.158
250 0.173 0.002 0.000 0.176
251 0.164 0.002 0.000 0.166
252 0.166 0.002 0.000 0.168
--------------------------------------------------
tot 365.01 916.40 155.81 1437.23
total amount of memory used by VASP MPI-rank0 808368. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 37261. kBytes
fftplans : 58450. kBytes
grid : 158269. kBytes
one-center: 3919. kBytes
wavefun : 520469. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 3884.941
User time (sec): 3404.489
System time (sec): 480.453
Elapsed time (sec): 3882.240
Maximum memory used (kb): 1428324.
Average memory used (kb): N/A
Minor page faults: 977319
Major page faults: 0
Voluntary context switches: 44940