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 04:57:16
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 0.583- 182 1.80 87 1.82 172 1.96 73 2.02 178 2.18 83 2.19 3 3.09 8 3.36
24 3.45
2 0.169 0.333 0.274- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.004 0.167 0.458- 83 1.85 178 1.86 77 1.94 176 2.01 79 2.14 174 2.16 5 3.09 1 3.09
4 0.169 0.333 0.393- 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 0.171 0.336 0.514- 96 1.93 92 1.95 99 1.96 82 1.97 77 1.99 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 0.160 0.320 0.633- 218 1.84 73 1.85 86 1.86 103 1.98 92 2.04 6 2.96 1 3.36 25 3.44
9 0.003 0.501 0.584- 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 0.169 0.667 0.274- 90 1.84 107 1.84 101 2.05 120 2.05 116 2.05 97 2.05 12 2.94
11 0.004 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 0.169 0.667 0.393- 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 0.174 0.673 0.513- 112 1.91 108 1.92 115 1.96 98 1.98 93 2.02 89 2.02 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 0.160 0.662 0.631- 89 1.85 219 1.88 119 1.89 102 1.91 108 2.03 14 2.93 9 3.32 17 3.45
33 3.46
17 0.001 0.837 0.585- 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 3.40 16 3.45 72 3.46
18 0.169 1.000 0.274- 75 1.84 106 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.000 0.832 0.459- 115 1.86 210 1.87 208 1.93 109 2.01 206 2.16 111 2.17 21 3.11 17 3.13
20 0.169 1.000 0.393- 79 1.84 110 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 2.05 107 2.05 202 2.05 23 2.94 19 3.11
22 0.171 0.001 0.512- 80 1.93 109 1.95 114 1.96 83 1.97 76 1.98 105 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 0.632- 220 1.84 87 1.87 105 1.90 118 1.95 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 2.21 82 2.24 27 3.14 32 3.34
48 3.43 8 3.44
26 0.502 0.333 0.274- 122 1.84 139 1.84 133 2.05 152 2.05 148 2.05 129 2.05 28 2.94
27 0.337 0.169 0.460- 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 0.393- 126 1.84 143 1.84 125 1.98 144 1.99 129 2.05 148 2.05 26 2.94 30 2.99
29 0.336 0.167 0.334- 84 1.84 129 1.84 127 2.05 78 2.05 74 2.05 123 2.05 31 2.94 27 3.13
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 0.336 0.167 0.215- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.490 0.326 0.633- 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 0.587- 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 3.46
34 0.502 0.667 0.274- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.336 0.501 0.460- 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 0.393- 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 0.336 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 0.504 0.668 0.513- 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 0.336 0.500 0.215- 104 1.84 149 1.84 90 2.05 139 2.05 37 2.94
40 0.491 0.658 0.633- 217 1.86 137 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 0.274- 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 0.458- 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 0.393- 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 0.336 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 0.501 0.998 0.514- 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 0.336 0.833 0.215- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.512 0.011 0.633- 124 1.85 222 1.85 135 1.88 166 1.91 153 2.11 46 2.96 49 3.38 25 3.43
65 3.46
49 0.674 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 0.836 0.333 0.274- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.667 0.165 0.459- 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 0.836 0.333 0.393- 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 0.669 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 1.92 192 1.94 178 1.96 169 1.96 195 1.98 188 2.03 52 2.92 56 2.97
55 0.669 0.167 0.215- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94
56 0.842 0.341 0.631- 188 1.86 223 1.87 199 1.88 182 1.93 169 1.98 54 2.97 9 3.34 57 3.44
57 0.669 0.499 0.584- 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 0.836 0.667 0.274- 186 1.84 203 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.671 0.501 0.459- 195 1.86 146 1.87 189 1.93 144 2.01 191 2.15 142 2.16 61 3.10 57 3.11
60 0.836 0.667 0.393- 190 1.84 207 1.84 208 1.98 189 1.99 193 2.05 212 2.05 58 2.94 62 3.08
61 0.669 0.500 0.334- 193 1.84 148 1.84 191 2.05 142 2.05 138 2.05 187 2.05 63 2.94 59 3.10
62 0.834 0.665 0.517- 185 1.88 211 1.96 194 1.97 204 1.98 189 2.02 208 2.07 64 3.00 60 3.08
63 0.669 0.500 0.215- 197 1.84 152 1.84 187 2.05 138 2.05 61 2.94
64 0.842 0.675 0.638- 224 1.82 215 1.87 204 1.93 198 1.93 185 2.16 62 3.00 17 3.40
65 0.663 0.830 0.587- 166 1.80 215 1.83 156 1.97 201 2.01 162 2.21 211 2.25 67 3.14 72 3.36
48 3.46
66 0.836 1.000 0.274- 171 1.84 202 1.84 184 2.05 213 2.05 209 2.05 180 2.05 68 2.94
67 0.670 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 0.836 1.000 0.393- 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 0.669 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 2.07 68 2.97 72 2.97
71 0.669 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 3.46
73 0.098 0.267 0.573- 8 1.85 1 2.02 6 2.03
74 0.263 0.239 0.274- 2 1.84 31 2.05 29 2.05
75 0.075 0.094 0.274- 18 1.84 7 2.05 5 2.05
76 0.233 0.066 0.574- 25 1.95 22 1.98 24 2.00
77 0.103 0.267 0.454- 3 1.94 4 1.98 6 1.99
78 0.263 0.239 0.393- 4 1.84 29 2.05 27 2.18
79 0.075 0.094 0.393- 20 1.84 5 2.05 3 2.14
80 0.235 0.066 0.453- 22 1.93 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 0.068 0.100 0.512- 3 1.85 22 1.97 1 2.19
84 0.242 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 0.266 0.237 0.634- 25 1.82 8 1.86
87 0.073 0.100 0.632- 1 1.82 24 1.87
88 0.242 0.072 0.215- 31 1.84 18 2.05
89 0.099 0.606 0.573- 16 1.85 9 1.99 14 2.02
90 0.263 0.572 0.274- 10 1.84 39 2.05 37 2.05
91 0.075 0.427 0.274- 2 1.84 15 2.05 13 2.05
92 0.233 0.398 0.575- 6 1.95 33 1.97 8 2.04
93 0.104 0.602 0.454- 11 1.95 12 1.97 14 2.02
94 0.263 0.572 0.393- 12 1.84 37 2.05 35 2.18
95 0.075 0.427 0.393- 4 1.84 13 2.05 11 2.17
96 0.235 0.399 0.454- 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 0.242 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 0.634- 33 1.81 16 1.91
103 0.082 0.440 0.631- 9 1.80 8 1.98
104 0.242 0.406 0.215- 39 1.84 2 2.05
105 0.102 0.935 0.572- 24 1.90 17 1.98 22 1.99
106 0.263 0.906 0.274- 18 1.84 47 2.05 45 2.05
107 0.075 0.761 0.274- 10 1.84 23 2.05 21 2.05
108 0.237 0.733 0.574- 14 1.92 41 2.01 16 2.03
109 0.103 0.934 0.454- 22 1.95 20 1.98 19 2.01
110 0.263 0.906 0.393- 20 1.84 45 2.05 43 2.16
111 0.075 0.761 0.393- 12 1.84 21 2.05 19 2.17
112 0.236 0.734 0.453- 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 0.271 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 0.242 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 0.630- 41 1.79 24 1.95
119 0.083 0.775 0.631- 17 1.81 16 1.89
120 0.242 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 0.274- 26 1.84 55 2.05 53 2.05
123 0.408 0.094 0.274- 42 1.84 31 2.05 29 2.05
124 0.571 0.070 0.575- 48 1.85 49 2.02 46 2.04
125 0.436 0.267 0.454- 27 1.94 28 1.98 30 2.02
126 0.596 0.239 0.393- 28 1.84 53 2.05 51 2.16
127 0.408 0.094 0.393- 44 1.84 29 2.05 27 2.19
128 0.569 0.067 0.453- 51 1.92 44 1.98 46 2.02
129 0.430 0.261 0.334- 29 1.84 28 2.05 26 2.05
130 0.604 0.234 0.513- 51 1.86 30 1.97 49 2.20
131 0.402 0.101 0.514- 27 1.86 46 1.97 25 2.21
132 0.575 0.072 0.334- 53 1.84 44 2.05 42 2.05
133 0.430 0.261 0.215- 31 1.84 26 2.05
134 0.609 0.251 0.630- 49 1.80 32 1.95
135 0.399 0.087 0.634- 25 1.81 48 1.88
136 0.575 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 0.274- 34 1.84 63 2.05 61 2.05
139 0.408 0.427 0.274- 26 1.84 39 2.05 37 2.05
140 0.565 0.401 0.573- 30 1.91 57 2.00 32 2.08
141 0.436 0.600 0.454- 35 1.94 38 1.99 36 1.99
142 0.596 0.572 0.393- 36 1.84 61 2.05 59 2.16
143 0.408 0.427 0.393- 28 1.84 37 2.05 35 2.19
144 0.568 0.399 0.454- 30 1.92 28 1.99 59 2.01
145 0.430 0.594 0.334- 37 1.84 36 2.05 34 2.05
146 0.603 0.565 0.513- 59 1.87 38 1.97 57 2.18
147 0.400 0.432 0.514- 35 1.86 30 1.97 33 2.24
148 0.575 0.406 0.334- 61 1.84 28 2.05 26 2.05
149 0.430 0.594 0.215- 39 1.84 34 2.05
150 0.604 0.575 0.633- 57 1.84 40 1.94
151 0.407 0.433 0.635- 33 1.82 32 1.88
152 0.575 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 0.274- 42 1.84 71 2.05 69 2.05
155 0.408 0.761 0.274- 34 1.84 47 2.05 45 2.05
156 0.565 0.729 0.574- 38 1.93 65 1.97 40 2.03
157 0.437 0.934 0.454- 46 1.95 43 1.96 44 1.98
158 0.596 0.906 0.393- 44 1.84 69 2.05 67 2.18
159 0.408 0.761 0.393- 36 1.84 45 2.05 43 2.15
160 0.568 0.732 0.454- 38 1.93 36 1.98 67 2.00
161 0.430 0.927 0.334- 45 1.84 44 2.05 42 2.05
162 0.602 0.899 0.513- 67 1.86 46 1.97 65 2.21
163 0.402 0.767 0.512- 43 1.86 38 1.96 41 2.21
164 0.575 0.739 0.334- 69 1.84 36 2.05 34 2.05
165 0.430 0.927 0.215- 47 1.84 42 2.05
166 0.589 0.896 0.633- 65 1.80 48 1.91
167 0.412 0.770 0.631- 41 1.81 40 1.89
168 0.575 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 0.930 0.239 0.274- 50 1.84 7 2.05 5 2.05
171 0.742 0.094 0.274- 66 1.84 55 2.05 53 2.05
172 0.900 0.062 0.572- 70 1.91 1 1.96 72 2.06
173 0.770 0.268 0.454- 54 1.92 52 1.97 51 2.02
174 0.930 0.239 0.393- 52 1.84 5 2.05 3 2.16
175 0.742 0.094 0.393- 68 1.84 53 2.05 51 2.17
176 0.901 0.065 0.454- 70 1.92 68 1.98 3 2.01
177 0.763 0.261 0.334- 53 1.84 52 2.05 50 2.05
178 0.936 0.232 0.512- 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 0.763 0.261 0.215- 55 1.84 50 2.05
182 0.920 0.226 0.630- 1 1.80 56 1.93
183 0.747 0.105 0.633- 49 1.81 72 1.89
184 0.908 0.072 0.215- 7 1.84 66 2.05
185 0.771 0.599 0.573- 62 1.88 57 1.99 64 2.16
186 0.930 0.572 0.274- 58 1.84 15 2.05 13 2.05
187 0.742 0.427 0.274- 50 1.84 63 2.05 61 2.05
188 0.906 0.398 0.573- 56 1.86 9 1.98 54 2.03
189 0.769 0.600 0.454- 59 1.93 60 1.99 62 2.02
190 0.930 0.572 0.393- 60 1.84 13 2.05 11 2.15
191 0.742 0.427 0.393- 52 1.84 61 2.05 59 2.15
192 0.902 0.400 0.453- 54 1.94 52 1.98 11 2.00
193 0.763 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 0.736 0.434 0.513- 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 0.763 0.594 0.215- 63 1.84 58 2.05
198 0.924 0.563 0.632- 9 1.82 64 1.93
199 0.735 0.426 0.632- 57 1.81 56 1.88
200 0.908 0.406 0.215- 15 1.84 50 2.05
201 0.764 0.932 0.575- 72 1.85 65 2.01 70 2.07
202 0.930 0.906 0.274- 66 1.84 23 2.05 21 2.05
203 0.742 0.761 0.274- 58 1.84 71 2.05 69 2.05
204 0.903 0.733 0.576- 64 1.93 62 1.98 17 1.99
205 0.769 0.933 0.453- 67 1.94 68 1.98 70 1.99
206 0.930 0.906 0.393- 68 1.84 21 2.05 19 2.16
207 0.742 0.761 0.393- 60 1.84 69 2.05 67 2.17
208 0.902 0.733 0.453- 19 1.93 60 1.98 62 2.07
209 0.763 0.927 0.334- 69 1.84 68 2.05 66 2.05
210 0.934 0.898 0.513- 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 0.763 0.927 0.215- 71 1.84 66 2.05
214 0.937 0.912 0.632- 17 1.80 72 1.91
215 0.737 0.760 0.633- 65 1.83 64 1.87
216 0.908 0.739 0.215- 23 1.84 58 2.05
217 0.465 0.635 0.706- 40 1.86 227 2.16
218 0.110 0.301 0.700- 242 0.98 8 1.84
219 0.114 0.638 0.701- 243 0.98 16 1.88
220 0.147 0.971 0.705- 244 0.97 24 1.84
221 0.468 0.272 0.699- 245 0.98 32 1.83
222 0.559 0.055 0.698- 246 0.98 48 1.85
223 0.880 0.355 0.703- 247 0.98 56 1.87
224 0.909 0.716 0.697- 248 0.99 64 1.82
225 0.786 0.956 0.701- 249 0.98 72 1.85
226 0.674 0.622 0.725- 241 0.97 231 1.45
227 0.428 0.647 0.790- 230 1.82 228 1.84 229 1.87 217 2.16
228 0.362 0.535 0.806- 233 1.09 232 1.09 234 1.11 227 1.84
229 0.521 0.666 0.844- 235 1.08 236 1.08 237 1.11 227 1.87
230 0.353 0.756 0.786- 239 1.08 240 1.09 238 1.11 227 1.82
231 0.715 0.553 0.763- 250 1.04 252 1.11 251 1.12 226 1.45
232 0.308 0.522 0.775- 228 1.09
233 0.406 0.471 0.810- 228 1.09
234 0.321 0.541 0.844- 228 1.11
235 0.565 0.603 0.850- 229 1.08
236 0.564 0.730 0.834- 229 1.08
237 0.484 0.681 0.883- 229 1.11
238 0.313 0.766 0.824- 230 1.11
239 0.392 0.822 0.778- 230 1.08
240 0.298 0.747 0.755- 230 1.09
241 0.627 0.603 0.698- 226 0.97
242 0.053 0.339 0.711- 218 0.98
243 0.129 0.573 0.716- 219 0.98
244 0.191 0.929 0.724- 220 0.97
245 0.497 0.210 0.710- 221 0.98
246 0.622 0.032 0.711- 222 0.98
247 0.892 0.295 0.723- 223 0.98
248 0.976 0.694 0.705- 224 0.99
249 0.816 0.898 0.718- 225 0.98
250 0.689 0.483 0.759- 231 1.04
251 0.795 0.554 0.755- 231 1.12
252 0.711 0.588 0.803- 231 1.11
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)
0.997446230 0.162835280 0.583087400
0.168868720 0.333187930 0.274287160
0.004425170 0.167306670 0.458293240
0.168868720 0.333187930 0.393069250
0.002202050 0.166521260 0.333678210
0.170602420 0.336344690 0.513554780
0.002202050 0.166521260 0.214896120
0.160173790 0.320193100 0.632594740
0.003110390 0.501111630 0.584243710
0.168868720 0.666521260 0.274287160
0.003763650 0.502779190 0.458903860
0.168868720 0.666521260 0.393069250
0.002202050 0.499854600 0.333678210
0.173589100 0.672704150 0.513310810
0.002202050 0.499854600 0.214896120
0.159861740 0.662282970 0.631361310
0.001062420 0.836519380 0.585473580
0.168868720 0.999854600 0.274287160
0.000078140 0.831793320 0.459147050
0.168868720 0.999854600 0.393069250
0.002202050 0.833187930 0.333678210
0.170517830 0.000833250 0.512068750
0.002202050 0.833187930 0.214896120
0.160223230 0.996113280 0.632458180
0.333227140 0.162113230 0.586744090
0.502202050 0.333187930 0.274287160
0.336753950 0.168813530 0.459986960
0.502202050 0.333187930 0.393069250
0.335535380 0.166521260 0.333678210
0.505157540 0.336539310 0.513791640
0.335535380 0.166521260 0.214896120
0.490070600 0.325768360 0.633094510
0.331268750 0.498618530 0.587100680
0.502202050 0.666521260 0.274287160
0.336195260 0.501206950 0.460064690
0.502202050 0.666521260 0.393069250
0.335535380 0.499854600 0.333678210
0.503626640 0.667665940 0.513226490
0.335535380 0.499854600 0.214896120
0.491348340 0.658096160 0.633279760
0.337446220 0.836352090 0.583803850
0.502202050 0.999854600 0.274287160
0.337203020 0.834073550 0.458374430
0.502202050 0.999854600 0.393069250
0.335535380 0.833187930 0.333678210
0.500801590 0.998277390 0.514187300
0.335535380 0.833187930 0.214896120
0.511951920 0.011272380 0.633186260
0.673704640 0.172114650 0.584811250
0.835535380 0.333187930 0.274287160
0.666666530 0.164951520 0.458986610
0.835535380 0.333187930 0.393069250
0.668868720 0.166521260 0.333678210
0.836238850 0.332723420 0.510852420
0.668868720 0.166521260 0.214896120
0.841822540 0.341448090 0.630650390
0.668782300 0.499143550 0.584078970
0.835535380 0.666521260 0.274287160
0.671088480 0.501230530 0.458671890
0.835535380 0.666521260 0.393069250
0.668868720 0.499854600 0.333678210
0.833762380 0.665299470 0.517227200
0.668868720 0.499854600 0.214896120
0.841981740 0.674888900 0.638282590
0.662922180 0.830225330 0.586585540
0.835535380 0.999854600 0.274287160
0.670301570 0.833631400 0.459704900
0.835535380 0.999854600 0.393069250
0.668868720 0.833187930 0.333678210
0.836128980 0.001738620 0.512840770
0.668868720 0.833187930 0.214896120
0.823984440 0.992221780 0.632607500
0.097792160 0.267012910 0.573332570
0.262902050 0.239154600 0.274287160
0.074835380 0.093887930 0.274287160
0.232579740 0.065575790 0.574489410
0.102864780 0.267265200 0.453858360
0.262902050 0.239154600 0.393069250
0.074835380 0.093887930 0.393069250
0.235373420 0.066473920 0.453384420
0.096235380 0.260554600 0.333678210
0.268180360 0.232383860 0.513867030
0.067961900 0.100079700 0.512346270
0.241502050 0.072487930 0.333678210
0.096235380 0.260554600 0.214896120
0.265990090 0.237401010 0.634040070
0.072858910 0.099584500 0.631536960
0.241502050 0.072487930 0.214896120
0.099483090 0.605529470 0.572992870
0.262902050 0.572487930 0.274287160
0.074835380 0.427221260 0.274287160
0.232723070 0.397708930 0.575317340
0.103650120 0.601518650 0.453535050
0.262902050 0.572487930 0.393069250
0.074835380 0.427221260 0.393069250
0.234729470 0.399044940 0.453964900
0.096235380 0.593887930 0.333678210
0.268238070 0.565742180 0.513687340
0.069246210 0.435236560 0.512652520
0.241502050 0.405821260 0.333678210
0.096235380 0.593887930 0.214896120
0.266147270 0.574536100 0.633936700
0.081916090 0.439685250 0.630592330
0.241502050 0.405821260 0.214896120
0.101557960 0.935122370 0.572122660
0.262902050 0.905821260 0.274287160
0.074835380 0.760554600 0.274287160
0.236596820 0.732945060 0.573616350
0.102927740 0.934387330 0.453629370
0.262902050 0.905821260 0.393069250
0.074835380 0.760554600 0.393069250
0.235854590 0.733693250 0.453265060
0.096235380 0.927221260 0.333678210
0.270547110 0.900148050 0.512515900
0.069234030 0.768256010 0.512627210
0.241502050 0.739154600 0.333678210
0.096235380 0.927221260 0.214896120
0.270266600 0.908666780 0.630383340
0.082987100 0.775452990 0.631322850
0.241502050 0.739154600 0.214896120
0.435156380 0.263155080 0.574578660
0.596235380 0.239154600 0.274287160
0.408168720 0.093887930 0.274287160
0.570961910 0.069658470 0.574772150
0.435670430 0.267134480 0.453579320
0.596235380 0.239154600 0.393069250
0.408168720 0.093887930 0.393069250
0.568847570 0.066602990 0.453137070
0.429568720 0.260554600 0.333678210
0.603756510 0.234183820 0.512883530
0.401701450 0.100576240 0.513642640
0.574835380 0.072487930 0.333678210
0.429568720 0.260554600 0.214896120
0.609335700 0.251124300 0.629783810
0.398741600 0.086973240 0.633973700
0.574835380 0.072487930 0.214896120
0.433346230 0.598046020 0.573750670
0.596235380 0.572487930 0.274287160
0.408168720 0.427221260 0.274287160
0.564973610 0.400501060 0.573489710
0.435821990 0.599694190 0.453665320
0.596235380 0.572487930 0.393069250
0.408168720 0.427221260 0.393069250
0.567893720 0.399309720 0.454046970
0.429568720 0.593887930 0.333678210
0.602606820 0.565033600 0.513161270
0.399857010 0.432442220 0.513789530
0.574835380 0.405821260 0.333678210
0.429568720 0.593887930 0.214896120
0.604119020 0.574909950 0.633199740
0.407170430 0.432960530 0.634767430
0.574835380 0.405821260 0.214896120
0.438423990 0.935590600 0.571809190
0.596235380 0.905821260 0.274287160
0.408168720 0.760554600 0.274287160
0.565406660 0.728777450 0.574363090
0.436761030 0.934476220 0.453888770
0.596235380 0.905821260 0.393069250
0.408168720 0.760554600 0.393069250
0.568076390 0.731800500 0.453993900
0.429568720 0.927221260 0.333678210
0.602468940 0.898752340 0.513360850
0.402268870 0.766843250 0.512042830
0.574835380 0.739154600 0.333678210
0.429568720 0.927221260 0.214896120
0.588657060 0.896209480 0.633239170
0.412335470 0.769797870 0.631101020
0.574835380 0.739154600 0.214896120
0.773279990 0.270262800 0.572752650
0.929568720 0.239154600 0.274287160
0.741502050 0.093887930 0.274287160
0.899852560 0.062161100 0.572431330
0.769965720 0.267613880 0.453505810
0.929568720 0.239154600 0.393069250
0.741502050 0.093887930 0.393069250
0.901107590 0.064962850 0.453947150
0.762902050 0.260554600 0.333678210
0.935590750 0.231639940 0.512090390
0.735308980 0.101154550 0.512894150
0.908168720 0.072487930 0.333678210
0.762902050 0.260554600 0.214896120
0.920110530 0.225886050 0.629578070
0.746565400 0.105002130 0.632640450
0.908168720 0.072487930 0.214896120
0.770631120 0.599108910 0.573373210
0.929568720 0.572487930 0.274287160
0.741502050 0.427221260 0.274287160
0.906201720 0.398140030 0.573080090
0.769346870 0.600361530 0.453889750
0.929568720 0.572487930 0.393069250
0.741502050 0.427221260 0.393069250
0.902373910 0.399881190 0.453113970
0.762902050 0.593887930 0.333678210
0.936370260 0.567285240 0.512527350
0.735579860 0.433999690 0.512979860
0.908168720 0.405821260 0.333678210
0.762902050 0.593887930 0.214896120
0.923931470 0.562774940 0.631553410
0.734906190 0.425750480 0.631722120
0.908168720 0.405821260 0.214896120
0.763800750 0.932470800 0.574754730
0.929568720 0.905821260 0.274287160
0.741502050 0.760554600 0.274287160
0.902635540 0.732966400 0.576175930
0.768677230 0.933051790 0.453237770
0.929568720 0.905821260 0.393069250
0.741502050 0.760554600 0.393069250
0.901764520 0.733092550 0.453309620
0.762902050 0.927221260 0.333678210
0.934442200 0.898325960 0.513480090
0.734343660 0.765687420 0.513533090
0.908168720 0.739154600 0.333678210
0.762902050 0.927221260 0.214896120
0.936717580 0.912119570 0.632470220
0.737106010 0.759774950 0.633316920
0.908168720 0.739154600 0.214896120
0.465283070 0.635293980 0.705980950
0.109551710 0.301184300 0.700380130
0.114072070 0.637624540 0.701382420
0.146849290 0.970728140 0.705057570
0.468093270 0.271613200 0.699382050
0.559257370 0.055367060 0.698472120
0.879575090 0.354752260 0.702970570
0.909256200 0.715703860 0.697255180
0.786348480 0.955501250 0.701153670
0.674459720 0.622059730 0.725431790
0.427586570 0.647202160 0.790157630
0.361588050 0.535302240 0.806192180
0.520607850 0.666416080 0.843597320
0.352893400 0.755608050 0.786310430
0.715471390 0.553155230 0.763087740
0.308213760 0.522043050 0.774620320
0.405720750 0.470729150 0.809711210
0.320743570 0.540888810 0.844487850
0.564679330 0.603043330 0.850178420
0.563648150 0.729515790 0.834104210
0.483978030 0.681169460 0.882789680
0.312739370 0.766348080 0.824453160
0.392445670 0.821525490 0.777714880
0.298480990 0.746640220 0.754742180
0.626845690 0.603183880 0.698438500
0.052587510 0.339166260 0.710955340
0.128908960 0.573108940 0.715987090
0.191226240 0.928566820 0.724306940
0.496835970 0.209764420 0.710255540
0.622323470 0.032435830 0.711071970
0.892286770 0.295242010 0.723171050
0.975862910 0.693793190 0.705303400
0.815693090 0.898498860 0.717626880
0.689351640 0.482772740 0.759356890
0.795318150 0.553898540 0.754634900
0.710608360 0.588349130 0.803087640
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
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
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)
0.99744623 0.16283528 0.58308740
0.16886872 0.33318793 0.27428716
0.00442517 0.16730667 0.45829324
0.16886872 0.33318793 0.39306925
0.00220205 0.16652126 0.33367821
0.17060242 0.33634469 0.51355478
0.00220205 0.16652126 0.21489612
0.16017379 0.32019310 0.63259474
0.00311039 0.50111163 0.58424371
0.16886872 0.66652126 0.27428716
0.00376365 0.50277919 0.45890386
0.16886872 0.66652126 0.39306925
0.00220205 0.49985460 0.33367821
0.17358910 0.67270415 0.51331081
0.00220205 0.49985460 0.21489612
0.15986174 0.66228297 0.63136131
0.00106242 0.83651938 0.58547358
0.16886872 0.99985460 0.27428716
0.00007814 0.83179332 0.45914705
0.16886872 0.99985460 0.39306925
0.00220205 0.83318793 0.33367821
0.17051783 0.00083325 0.51206875
0.00220205 0.83318793 0.21489612
0.16022323 0.99611328 0.63245818
0.33322714 0.16211323 0.58674409
0.50220205 0.33318793 0.27428716
0.33675395 0.16881353 0.45998696
0.50220205 0.33318793 0.39306925
0.33553538 0.16652126 0.33367821
0.50515754 0.33653931 0.51379164
0.33553538 0.16652126 0.21489612
0.49007060 0.32576836 0.63309451
0.33126875 0.49861853 0.58710068
0.50220205 0.66652126 0.27428716
0.33619526 0.50120695 0.46006469
0.50220205 0.66652126 0.39306925
0.33553538 0.49985460 0.33367821
0.50362664 0.66766594 0.51322649
0.33553538 0.49985460 0.21489612
0.49134834 0.65809616 0.63327976
0.33744622 0.83635209 0.58380385
0.50220205 0.99985460 0.27428716
0.33720302 0.83407355 0.45837443
0.50220205 0.99985460 0.39306925
0.33553538 0.83318793 0.33367821
0.50080159 0.99827739 0.51418730
0.33553538 0.83318793 0.21489612
0.51195192 0.01127238 0.63318626
0.67370464 0.17211465 0.58481125
0.83553538 0.33318793 0.27428716
0.66666653 0.16495152 0.45898661
0.83553538 0.33318793 0.39306925
0.66886872 0.16652126 0.33367821
0.83623885 0.33272342 0.51085242
0.66886872 0.16652126 0.21489612
0.84182254 0.34144809 0.63065039
0.66878230 0.49914355 0.58407897
0.83553538 0.66652126 0.27428716
0.67108848 0.50123053 0.45867189
0.83553538 0.66652126 0.39306925
0.66886872 0.49985460 0.33367821
0.83376238 0.66529947 0.51722720
0.66886872 0.49985460 0.21489612
0.84198174 0.67488890 0.63828259
0.66292218 0.83022533 0.58658554
0.83553538 0.99985460 0.27428716
0.67030157 0.83363140 0.45970490
0.83553538 0.99985460 0.39306925
0.66886872 0.83318793 0.33367821
0.83612898 0.00173862 0.51284077
0.66886872 0.83318793 0.21489612
0.82398444 0.99222178 0.63260750
0.09779216 0.26701291 0.57333257
0.26290205 0.23915460 0.27428716
0.07483538 0.09388793 0.27428716
0.23257974 0.06557579 0.57448941
0.10286478 0.26726520 0.45385836
0.26290205 0.23915460 0.39306925
0.07483538 0.09388793 0.39306925
0.23537342 0.06647392 0.45338442
0.09623538 0.26055460 0.33367821
0.26818036 0.23238386 0.51386703
0.06796190 0.10007970 0.51234627
0.24150205 0.07248793 0.33367821
0.09623538 0.26055460 0.21489612
0.26599009 0.23740101 0.63404007
0.07285891 0.09958450 0.63153696
0.24150205 0.07248793 0.21489612
0.09948309 0.60552947 0.57299287
0.26290205 0.57248793 0.27428716
0.07483538 0.42722126 0.27428716
0.23272307 0.39770893 0.57531734
0.10365012 0.60151865 0.45353505
0.26290205 0.57248793 0.39306925
0.07483538 0.42722126 0.39306925
0.23472947 0.39904494 0.45396490
0.09623538 0.59388793 0.33367821
0.26823807 0.56574218 0.51368734
0.06924621 0.43523656 0.51265252
0.24150205 0.40582126 0.33367821
0.09623538 0.59388793 0.21489612
0.26614727 0.57453610 0.63393670
0.08191609 0.43968525 0.63059233
0.24150205 0.40582126 0.21489612
0.10155796 0.93512237 0.57212266
0.26290205 0.90582126 0.27428716
0.07483538 0.76055460 0.27428716
0.23659682 0.73294506 0.57361635
0.10292774 0.93438733 0.45362937
0.26290205 0.90582126 0.39306925
0.07483538 0.76055460 0.39306925
0.23585459 0.73369325 0.45326506
0.09623538 0.92722126 0.33367821
0.27054711 0.90014805 0.51251590
0.06923403 0.76825601 0.51262721
0.24150205 0.73915460 0.33367821
0.09623538 0.92722126 0.21489612
0.27026660 0.90866678 0.63038334
0.08298710 0.77545299 0.63132285
0.24150205 0.73915460 0.21489612
0.43515638 0.26315508 0.57457866
0.59623538 0.23915460 0.27428716
0.40816872 0.09388793 0.27428716
0.57096191 0.06965847 0.57477215
0.43567043 0.26713448 0.45357932
0.59623538 0.23915460 0.39306925
0.40816872 0.09388793 0.39306925
0.56884757 0.06660299 0.45313707
0.42956872 0.26055460 0.33367821
0.60375651 0.23418382 0.51288353
0.40170145 0.10057624 0.51364264
0.57483538 0.07248793 0.33367821
0.42956872 0.26055460 0.21489612
0.60933570 0.25112430 0.62978381
0.39874160 0.08697324 0.63397370
0.57483538 0.07248793 0.21489612
0.43334623 0.59804602 0.57375067
0.59623538 0.57248793 0.27428716
0.40816872 0.42722126 0.27428716
0.56497361 0.40050106 0.57348971
0.43582199 0.59969419 0.45366532
0.59623538 0.57248793 0.39306925
0.40816872 0.42722126 0.39306925
0.56789372 0.39930972 0.45404697
0.42956872 0.59388793 0.33367821
0.60260682 0.56503360 0.51316127
0.39985701 0.43244222 0.51378953
0.57483538 0.40582126 0.33367821
0.42956872 0.59388793 0.21489612
0.60411902 0.57490995 0.63319974
0.40717043 0.43296053 0.63476743
0.57483538 0.40582126 0.21489612
0.43842399 0.93559060 0.57180919
0.59623538 0.90582126 0.27428716
0.40816872 0.76055460 0.27428716
0.56540666 0.72877745 0.57436309
0.43676103 0.93447622 0.45388877
0.59623538 0.90582126 0.39306925
0.40816872 0.76055460 0.39306925
0.56807639 0.73180050 0.45399390
0.42956872 0.92722126 0.33367821
0.60246894 0.89875234 0.51336085
0.40226887 0.76684325 0.51204283
0.57483538 0.73915460 0.33367821
0.42956872 0.92722126 0.21489612
0.58865706 0.89620948 0.63323917
0.41233547 0.76979787 0.63110102
0.57483538 0.73915460 0.21489612
0.77327999 0.27026280 0.57275265
0.92956872 0.23915460 0.27428716
0.74150205 0.09388793 0.27428716
0.89985256 0.06216110 0.57243133
0.76996572 0.26761388 0.45350581
0.92956872 0.23915460 0.39306925
0.74150205 0.09388793 0.39306925
0.90110759 0.06496285 0.45394715
0.76290205 0.26055460 0.33367821
0.93559075 0.23163994 0.51209039
0.73530898 0.10115455 0.51289415
0.90816872 0.07248793 0.33367821
0.76290205 0.26055460 0.21489612
0.92011053 0.22588605 0.62957807
0.74656540 0.10500213 0.63264045
0.90816872 0.07248793 0.21489612
0.77063112 0.59910891 0.57337321
0.92956872 0.57248793 0.27428716
0.74150205 0.42722126 0.27428716
0.90620172 0.39814003 0.57308009
0.76934687 0.60036153 0.45388975
0.92956872 0.57248793 0.39306925
0.74150205 0.42722126 0.39306925
0.90237391 0.39988119 0.45311397
0.76290205 0.59388793 0.33367821
0.93637026 0.56728524 0.51252735
0.73557986 0.43399969 0.51297986
0.90816872 0.40582126 0.33367821
0.76290205 0.59388793 0.21489612
0.92393147 0.56277494 0.63155341
0.73490619 0.42575048 0.63172212
0.90816872 0.40582126 0.21489612
0.76380075 0.93247080 0.57475473
0.92956872 0.90582126 0.27428716
0.74150205 0.76055460 0.27428716
0.90263554 0.73296640 0.57617593
0.76867723 0.93305179 0.45323777
0.92956872 0.90582126 0.39306925
0.74150205 0.76055460 0.39306925
0.90176452 0.73309255 0.45330962
0.76290205 0.92722126 0.33367821
0.93444220 0.89832596 0.51348009
0.73434366 0.76568742 0.51353309
0.90816872 0.73915460 0.33367821
0.76290205 0.92722126 0.21489612
0.93671758 0.91211957 0.63247022
0.73710601 0.75977495 0.63331692
0.90816872 0.73915460 0.21489612
0.46528307 0.63529398 0.70598095
0.10955171 0.30118430 0.70038013
0.11407207 0.63762454 0.70138242
0.14684929 0.97072814 0.70505757
0.46809327 0.27161320 0.69938205
0.55925737 0.05536706 0.69847212
0.87957509 0.35475226 0.70297057
0.90925620 0.71570386 0.69725518
0.78634848 0.95550125 0.70115367
0.67445972 0.62205973 0.72543179
0.42758657 0.64720216 0.79015763
0.36158805 0.53530224 0.80619218
0.52060785 0.66641608 0.84359732
0.35289340 0.75560805 0.78631043
0.71547139 0.55315523 0.76308774
0.30821376 0.52204305 0.77462032
0.40572075 0.47072915 0.80971121
0.32074357 0.54088881 0.84448785
0.56467933 0.60304333 0.85017842
0.56364815 0.72951579 0.83410421
0.48397803 0.68116946 0.88278968
0.31273937 0.76634808 0.82445316
0.39244567 0.82152549 0.77771488
0.29848099 0.74664022 0.75474218
0.62684569 0.60318388 0.69843850
0.05258751 0.33916626 0.71095534
0.12890896 0.57310894 0.71598709
0.19122624 0.92856682 0.72430694
0.49683597 0.20976442 0.71025554
0.62232347 0.03243583 0.71107197
0.89228677 0.29524201 0.72317105
0.97586291 0.69379319 0.70530340
0.81569309 0.89849886 0.71762688
0.68935164 0.48277274 0.75935689
0.79531815 0.55389854 0.75463490
0.71060836 0.58834913 0.80308764
position of ions in cartesian coordinates (Angst):
13.80000772 2.25288146 14.44188540
2.33635616 4.60976830 6.79353341
0.06122373 2.31474466 11.35098864
2.33635616 4.60976830 9.73552346
0.03046611 2.30387825 8.26452856
2.36034249 4.65344314 12.71970425
0.03046611 2.30387825 5.32253850
2.21605884 4.42998040 15.66808122
0.04303330 6.93304978 14.47052484
2.33635616 9.22154825 6.79353341
0.05207138 6.95612104 11.36611245
2.33635616 9.22154825 9.73552346
0.03046611 6.91565834 8.26452856
2.40166422 9.30709063 12.71366161
0.03046611 6.91565834 5.32253850
2.21174153 9.16291007 15.63753167
0.01469894 11.57353004 14.50098621
2.33635616 13.83332834 6.79353341
0.00108109 11.50814339 11.37213577
2.33635616 13.83332834 9.73552346
0.03046611 11.52743830 8.26452856
2.35917215 0.01152830 12.68289832
0.03046611 11.52743830 5.32253850
2.21674286 13.78156591 15.66469890
4.61031078 2.24289166 14.53245415
6.94813611 4.60976830 6.79353341
4.65910539 2.33559258 11.39293863
6.94813611 4.60976830 9.73552346
4.64224606 2.30387825 8.26452856
6.98902632 4.65613578 12.72557079
4.64224606 2.30387825 5.32253850
6.78029338 4.50711602 15.68045950
4.58321579 6.89855689 14.54128616
6.94813611 9.22154825 6.79353341
4.65137573 6.93436856 11.39486384
6.94813611 9.22154825 9.73552346
4.64224606 6.91565834 8.26452856
6.96784580 9.23738529 12.71157318
4.64224606 6.91565834 5.32253850
6.79797134 9.10498413 15.68504776
4.66868319 11.57121552 14.45963040
6.94813611 13.83332834 6.79353341
4.66531843 11.53969115 11.35299955
6.94813611 13.83332834 9.73552346
4.64224606 11.52743830 8.26452856
6.92876027 13.81150710 12.73537048
4.64224606 11.52743830 5.32253850
7.08302888 0.15595721 15.68273196
9.32093275 2.38126470 14.48458165
11.55991606 4.60976830 6.79353341
9.22355811 2.28216036 11.36816200
11.55991606 4.60976830 9.73552346
9.25402616 2.30387825 8.26452856
11.56964881 4.60334164 12.65277230
9.25402616 2.30387825 5.32253850
11.64690106 4.72405042 15.61992363
9.25283051 6.90582072 14.46644457
11.55991606 9.22154825 6.79353341
9.28473729 6.93469480 11.36036702
11.55991606 9.22154825 9.73552346
9.25402616 6.91565834 8.26452856
11.53538601 9.20464437 12.81066260
9.25402616 6.91565834 5.32253850
11.64910365 9.33731739 15.80895766
9.17175375 11.48644972 14.52852719
11.55991606 13.83332834 6.79353341
9.27385012 11.53357385 11.38595258
11.55991606 13.83332834 9.73552346
9.25402616 11.52743830 8.26452856
11.56812872 0.02405440 12.70201968
9.25402616 11.52743830 5.32253850
11.40010488 13.72772568 15.66839726
1.35298778 3.69421439 14.20027816
3.63733925 3.30878520 6.79353341
1.03537293 1.29897143 6.79353341
3.21781978 0.90726335 14.22893073
1.42316921 3.69770491 11.24114571
3.63733925 3.30878520 9.73552346
1.03537293 1.29897143 9.73552346
3.25647129 0.91968928 11.22940718
1.33144920 3.60486148 8.26452856
3.71036646 3.21510971 12.72743804
0.94027599 1.38463668 12.68977192
3.34126297 1.00289516 8.26452856
1.33144920 3.60486148 5.32253850
3.68006333 3.28452369 15.70387909
1.00802779 1.37778542 15.64188216
3.34126297 1.00289516 5.32253850
1.37638237 8.37770610 14.19186448
3.63733925 7.92056516 6.79353341
1.03537293 5.91075139 6.79353341
3.21980280 5.50243827 14.24943686
1.43403465 8.32221504 11.23313798
3.63733925 7.92056516 9.73552346
1.03537293 5.91075139 9.73552346
3.24756203 5.52092242 11.24378448
1.33144920 8.21664143 8.26452856
3.71116490 7.82723541 12.72298749
0.95804486 6.02164579 12.69735711
3.34126297 5.61467511 8.26452856
1.33144920 8.21664143 5.32253850
3.68223797 7.94890229 15.70131883
1.13333696 6.08319493 15.61848561
3.34126297 5.61467511 5.32253850
1.40508891 12.93773593 14.17031116
3.63733925 12.53234511 6.79353341
1.03537293 10.52253148 6.79353341
3.27339745 10.14054411 14.20730681
1.42404028 12.92756640 11.23547409
3.63733925 12.53234511 9.73552346
1.03537293 10.52253148 9.73552346
3.26312844 10.15089557 11.22645088
1.33144920 12.82842139 8.26452856
3.74311125 12.45385432 12.69397331
0.95787634 10.62908311 12.69673023
3.34126297 10.22645520 8.26452856
1.33144920 12.82842139 5.32253850
3.73923030 12.57171385 15.61330935
1.14815474 10.72865577 15.63657910
3.34126297 10.22645520 5.32253850
6.02053647 3.64084000 14.23114127
8.24911920 3.30878520 6.79353341
5.64715302 1.29897143 6.79353341
7.89945215 0.96374862 14.23593362
6.02764853 3.69589636 11.23423445
8.24911920 3.30878520 9.73552346
5.64715302 1.29897143 9.73552346
7.87019954 0.92147501 11.22328082
5.94322929 3.60486148 8.26452856
8.35317659 3.24001277 12.70307876
5.55767614 1.39150648 12.72188036
7.95304293 1.00289516 8.26452856
5.94322929 3.60486148 5.32253850
8.43036658 3.47439007 15.59846021
5.51672561 1.20330435 15.70223524
7.95304293 1.00289516 5.32253850
5.99549243 8.27417002 14.21063364
8.24911920 7.92056516 6.79353341
5.64715302 5.91075139 6.79353341
7.81660199 5.54106834 14.20417020
6.02974541 8.29697301 11.23636450
8.24911920 7.92056516 9.73552346
5.64715302 5.91075139 9.73552346
7.85700270 5.52458574 11.24581719
5.94322929 8.21664143 8.26452856
8.33727024 7.81743197 12.70995781
5.53215768 5.98298514 12.72551853
7.95304293 5.61467511 8.26452856
5.94322929 8.21664143 5.32253850
8.35819204 7.95407463 15.68306583
5.63334134 5.99015614 15.72189432
7.95304293 5.61467511 5.32253850
6.06574497 12.94421405 14.16254715
8.24911920 12.53234511 6.79353341
5.64715302 10.52253148 6.79353341
7.82259338 10.08288381 14.22580204
6.04273735 12.92879623 11.24189890
8.24911920 12.53234511 9.73552346
5.64715302 10.52253148 9.73552346
7.85953000 10.12470873 11.24450276
5.94322929 12.82842139 8.26452856
8.33536262 12.43454420 12.71490100
5.56552659 10.60953709 12.68225633
7.95304293 10.22645520 8.26452856
5.94322929 12.82842139 5.32253850
8.14427057 12.39936287 15.68404243
5.70480142 10.65041526 15.63108482
7.95304293 10.22645520 5.32253850
10.69859158 3.73917773 14.18591473
12.86089929 3.30878520 6.79353341
10.25893297 1.29897143 6.79353341
12.44976612 0.86001995 14.17795628
10.65273752 3.70252902 11.23241376
12.86089929 3.30878520 9.73552346
10.25893297 1.29897143 9.73552346
12.46712988 0.89878312 11.24334485
10.55500925 3.60486148 8.26452856
12.94421613 3.20481733 12.68343430
10.17324974 1.39950759 12.70334179
12.56482302 1.00289516 8.26452856
10.55500925 3.60486148 5.32253850
12.73004202 3.12521030 15.59336445
10.32898614 1.45274017 15.66921336
12.56482302 1.00289516 5.32253850
10.66194356 8.28887547 14.20128473
12.86089929 7.92056516 6.79353341
10.25893297 5.91075139 6.79353341
12.53760890 5.50840268 14.19402475
10.64417552 8.30620589 11.24192317
12.86089929 7.92056516 9.73552346
10.25893297 5.91075139 9.73552346
12.48464985 5.53249222 11.22270868
10.55500925 8.21664143 8.26452856
12.95500091 7.84858417 12.69425690
10.17699746 6.00453327 12.70546465
12.56482302 5.61467511 8.26452856
10.55500925 8.21664143 5.32253850
12.78290602 7.78618264 15.64228960
10.16767701 5.89040265 15.64646820
12.56482302 5.61467511 5.32253850
10.56744307 12.90105056 14.23550216
12.86089929 12.53234511 6.79353341
10.25893297 10.52253148 6.79353341
12.48826959 10.14083935 14.27070239
10.63491083 12.90908875 11.22577496
12.86089929 12.53234511 9.73552346
10.25893297 10.52253148 9.73552346
12.47621873 10.14258468 11.22755454
10.55500925 12.82842139 8.26452856
12.92832555 12.42864509 12.71785433
10.15989421 10.59354579 12.71916703
12.56482302 10.22645520 8.26452856
10.55500925 12.82842139 5.32253850
12.95980620 12.61948437 15.66499711
10.19811226 10.51174476 15.68596814
12.56482302 10.22645520 5.32253850
6.43734947 8.78950821 17.48570793
1.51568516 4.16698719 17.34698704
1.57822587 8.82175230 17.37181172
2.03170986 13.43035386 17.46283769
6.47622954 3.75786097 17.32226664
7.73751586 0.76602210 17.29972953
12.16922043 4.90811813 17.41114696
12.57986867 9.90200624 17.26958841
10.87939858 13.21968466 17.36614605
9.33137954 8.60640786 17.96746556
5.91580558 8.95426193 19.57059257
5.00269361 7.40608849 19.96773567
7.20278661 9.22009305 20.89418468
4.88240017 10.45409428 19.47530528
9.89878994 7.65309068 18.90012662
4.26424216 7.22264309 19.18576510
5.61328452 6.51269784 20.05489486
4.43759634 7.48338059 20.91624129
7.81253052 8.34330951 21.05718510
7.79826380 10.09309899 20.65905971
6.69600060 9.42421108 21.86489948
4.32685552 10.60268625 20.42002289
5.42961928 11.36608447 19.26241104
4.12958598 10.33002130 18.69342412
8.67262325 8.34525406 17.29889683
0.72756608 4.69248052 17.60891342
1.78349929 7.92915704 17.73353961
2.64568005 12.84703767 17.93960532
6.87389457 2.90216207 17.59158080
8.61005680 0.44876074 17.61180211
12.34509084 4.08477359 17.91147164
13.50139515 9.59886467 17.46892640
11.28539124 12.43103722 17.77415386
9.53741432 6.67932500 18.80772108
11.00349701 7.66337463 18.69076702
9.83150827 8.14001025 19.89084254
--------------------------------------------------------------------------------------------------------
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 808359. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 37252. 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 1764 (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) : 0.2513904E+05 (-0.8061519E+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 = 620171.29794008
-Hartree energ DENC = -784771.33352882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.80721583
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = -0.01508140
eigenvalues EBANDS = -5802.41467814
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25139.03880647 eV
energy without entropy = 25139.05388788 energy(sigma->0) = 25139.04383361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2502
total energy-change (2. order) :-0.2282940E+05 (-0.2172044E+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 = 620171.29794008
-Hartree energ DENC = -784771.33352882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.80721583
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.03027004
eigenvalues EBANDS = -28631.85654493
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2309.64229112 eV
energy without entropy = 2309.61202108 energy(sigma->0) = 2309.63220111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2637
total energy-change (2. order) :-0.4518330E+04 (-0.4467048E+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 = 620171.29794008
-Hartree energ DENC = -784771.33352882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.80721583
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.15172779
eigenvalues EBANDS = -33150.30823751
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2208.68794371 eV
energy without entropy = -2208.83967150 energy(sigma->0) = -2208.73851964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3231
total energy-change (2. order) :-0.4422886E+03 (-0.4411424E+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 = 620171.29794008
-Hartree energ DENC = -784771.33352882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.80721583
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.28824624
eigenvalues EBANDS = -33592.73336607
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2650.97655381 eV
energy without entropy = -2651.26480006 energy(sigma->0) = -2651.07263589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3618
total energy-change (2. order) :-0.6040329E+02 (-0.6038692E+02)
number of electron 1829.0001076 magnetization
augmentation part 367.2541650 magnetization
Broyden mixing:
rms(total) = 0.19214E+02 rms(broyden)= 0.19209E+02
rms(prec ) = 0.20058E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -784771.33352882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.80721583
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.28181364
eigenvalues EBANDS = -33653.13022493
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2711.37984528 eV
energy without entropy = -2711.66165892 energy(sigma->0) = -2711.47378316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3105
total energy-change (2. order) : 0.5861691E+03 (-0.4772233E+03)
number of electron 1829.0000626 magnetization
augmentation part 383.2998690 magnetization
Broyden mixing:
rms(total) = 0.93097E+01 rms(broyden)= 0.92969E+01
rms(prec ) = 0.98641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7516
0.7516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -785434.54363504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8878.81696052
PAW double counting = 167492.88792113 -166612.07696437
entropy T*S EENTRO = -0.12917332
eigenvalues EBANDS = -32216.91479898
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2125.21072615 eV
energy without entropy = -2125.08155283 energy(sigma->0) = -2125.16766838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3222
total energy-change (2. order) : 0.2182478E+02 (-0.1311795E+03)
number of electron 1829.0000846 magnetization
augmentation part 352.7182904 magnetization
Broyden mixing:
rms(total) = 0.51628E+01 rms(broyden)= 0.51601E+01
rms(prec ) = 0.55045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0561
1.4901 0.6221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -785689.52352861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8858.33607116
PAW double counting = 178029.70525469 -177111.23858401
entropy T*S EENTRO = -0.10065137
eigenvalues EBANDS = -31957.31347540
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2103.38594964 eV
energy without entropy = -2103.28529827 energy(sigma->0) = -2103.35239918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3276
total energy-change (2. order) : 0.3308836E+02 (-0.1775293E+02)
number of electron 1829.0000702 magnetization
augmentation part 356.1805477 magnetization
Broyden mixing:
rms(total) = 0.33722E+01 rms(broyden)= 0.33686E+01
rms(prec ) = 0.36573E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9468
1.6449 0.5977 0.5977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -785818.36029394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8851.20957388
PAW double counting = 190850.88024670 -189842.51815575
entropy T*S EENTRO = -0.01318383
eigenvalues EBANDS = -31878.24474253
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2070.29759157 eV
energy without entropy = -2070.28440774 energy(sigma->0) = -2070.29319696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3330
total energy-change (2. order) : 0.1057251E-01 (-0.2140741E+02)
number of electron 1829.0000825 magnetization
augmentation part 354.1368899 magnetization
Broyden mixing:
rms(total) = 0.21094E+01 rms(broyden)= 0.21043E+01
rms(prec ) = 0.22731E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9967
2.0555 0.9119 0.5098 0.5098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -786124.77153099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8851.58767344
PAW double counting = 196903.07214107 -195836.73412340
entropy T*S EENTRO = -0.07392589
eigenvalues EBANDS = -31630.11621720
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2070.28701906 eV
energy without entropy = -2070.21309317 energy(sigma->0) = -2070.26237709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3186
total energy-change (2. order) : 0.2641315E+01 (-0.4893941E+01)
number of electron 1829.0000749 magnetization
augmentation part 354.2484605 magnetization
Broyden mixing:
rms(total) = 0.17887E+01 rms(broyden)= 0.17870E+01
rms(prec ) = 0.19326E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9237
2.0992 1.0412 0.5049 0.5049 0.4683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -786262.87836306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8855.99553736
PAW double counting = 202918.66879831 -201749.41954505
entropy T*S EENTRO = -0.09152747
eigenvalues EBANDS = -31596.66956850
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2067.64570450 eV
energy without entropy = -2067.55417703 energy(sigma->0) = -2067.61519534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3267
total energy-change (2. order) : 0.2745559E+01 (-0.1545736E+01)
number of electron 1829.0000780 magnetization
augmentation part 352.2736032 magnetization
Broyden mixing:
rms(total) = 0.11313E+01 rms(broyden)= 0.11284E+01
rms(prec ) = 0.13140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8752
2.0993 1.1001 0.6044 0.6044 0.4863 0.3568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -786315.68589640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8858.68359507
PAW double counting = 203785.83257482 -202574.27953744
entropy T*S EENTRO = 0.01641186
eigenvalues EBANDS = -31586.21625725
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.90014544 eV
energy without entropy = -2064.91655730 energy(sigma->0) = -2064.90561606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3213
total energy-change (2. order) : 0.6755906E+00 (-0.1656380E+01)
number of electron 1829.0000789 magnetization
augmentation part 351.9131143 magnetization
Broyden mixing:
rms(total) = 0.78729E+00 rms(broyden)= 0.78328E+00
rms(prec ) = 0.89948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9111
1.9263 1.9263 0.7574 0.5399 0.5399 0.4135 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -786465.22534297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8860.65561524
PAW double counting = 204281.51217362 -203038.93075684
entropy T*S EENTRO = 0.03253287
eigenvalues EBANDS = -31469.01774073
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.22455489 eV
energy without entropy = -2064.25708777 energy(sigma->0) = -2064.23539918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3114
total energy-change (2. order) : 0.4539708E+00 (-0.5406498E+00)
number of electron 1829.0000763 magnetization
augmentation part 351.3032981 magnetization
Broyden mixing:
rms(total) = 0.96071E+00 rms(broyden)= 0.95738E+00
rms(prec ) = 0.10667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8712
2.1474 1.8080 0.8459 0.5747 0.5088 0.5088 0.2881 0.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -786529.95613198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8865.12605770
PAW double counting = 204900.36233663 -203600.01901300
entropy T*S EENTRO = -0.07312554
eigenvalues EBANDS = -31465.95967183
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.77058410 eV
energy without entropy = -2063.69745857 energy(sigma->0) = -2063.74620893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3213
total energy-change (2. order) : 0.2569211E+00 (-0.4877819E+00)
number of electron 1829.0000787 magnetization
augmentation part 351.1969116 magnetization
Broyden mixing:
rms(total) = 0.48467E+00 rms(broyden)= 0.48060E+00
rms(prec ) = 0.62930E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8710
2.4808 1.6141 0.9608 0.6165 0.6165 0.4623 0.4623 0.3640 0.2613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -786633.13740490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8866.40943646
PAW double counting = 205314.58781920 -203997.53383805
entropy T*S EENTRO = -0.09871897
eigenvalues EBANDS = -31380.48992065
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.51366301 eV
energy without entropy = -2063.41494404 energy(sigma->0) = -2063.48075669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3276
total energy-change (2. order) : 0.1233158E+00 (-0.3603341E+00)
number of electron 1829.0000775 magnetization
augmentation part 351.3326955 magnetization
Broyden mixing:
rms(total) = 0.41722E+00 rms(broyden)= 0.41443E+00
rms(prec ) = 0.53123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8253
2.5872 1.3023 1.3023 0.6330 0.5484 0.5484 0.4826 0.3050 0.3050 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -786690.63123448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8867.84491210
PAW double counting = 205720.07958584 -204388.52554495
entropy T*S EENTRO = -0.05206589
eigenvalues EBANDS = -31338.85496371
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.39034718 eV
energy without entropy = -2063.33828129 energy(sigma->0) = -2063.37299188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3069
total energy-change (2. order) : 0.1728236E+00 (-0.1235163E+00)
number of electron 1829.0000785 magnetization
augmentation part 351.4098349 magnetization
Broyden mixing:
rms(total) = 0.33990E+00 rms(broyden)= 0.33750E+00
rms(prec ) = 0.37795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8061
2.6785 1.4150 1.4150 0.6614 0.5409 0.5409 0.4743 0.3502 0.3502 0.2205
0.2205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -786711.81234800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.12876026
PAW double counting = 205920.14471490 -204585.04700857
entropy T*S EENTRO = -0.15111328
eigenvalues EBANDS = -31321.22949284
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.21752361 eV
energy without entropy = -2063.06641033 energy(sigma->0) = -2063.16715252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3150
total energy-change (2. order) : 0.2382999E-01 (-0.1324858E+00)
number of electron 1829.0000779 magnetization
augmentation part 351.2702393 magnetization
Broyden mixing:
rms(total) = 0.25583E+00 rms(broyden)= 0.25427E+00
rms(prec ) = 0.28984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7896
2.7022 1.4565 1.4565 0.7902 0.5507 0.5507 0.4646 0.4646 0.3227 0.3077
0.2042 0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -786746.62288369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.63200659
PAW double counting = 206010.47113921 -204669.24090334
entropy T*S EENTRO = -0.13063004
eigenvalues EBANDS = -31293.05138625
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.19369362 eV
energy without entropy = -2063.06306358 energy(sigma->0) = -2063.15015028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3294
total energy-change (2. order) : 0.5661640E-01 (-0.1702612E-01)
number of electron 1829.0000779 magnetization
augmentation part 351.2211980 magnetization
Broyden mixing:
rms(total) = 0.14440E+00 rms(broyden)= 0.14395E+00
rms(prec ) = 0.17284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7923
2.7082 1.5488 1.5488 0.9083 0.5412 0.5412 0.5278 0.5278 0.3754 0.3754
0.2687 0.2138 0.2138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -786760.81203961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.72021842
PAW double counting = 206025.17912971 -204681.42092322
entropy T*S EENTRO = -0.15049366
eigenvalues EBANDS = -31281.40193277
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.13707722 eV
energy without entropy = -2062.98658356 energy(sigma->0) = -2063.08691267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3141
total energy-change (2. order) : 0.1893004E-01 (-0.7641734E-02)
number of electron 1829.0000780 magnetization
augmentation part 351.1743804 magnetization
Broyden mixing:
rms(total) = 0.82357E-01 rms(broyden)= 0.81616E-01
rms(prec ) = 0.99245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7869
2.7241 1.5368 1.5368 0.9830 0.6391 0.6391 0.5499 0.5499 0.3900 0.3900
0.3945 0.2574 0.2128 0.2128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -786796.85556394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.89425067
PAW double counting = 205993.38594172 -204646.40872827
entropy T*S EENTRO = -0.15300395
eigenvalues EBANDS = -31248.73000732
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.11814718 eV
energy without entropy = -2062.96514323 energy(sigma->0) = -2063.06714586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) : 0.6851713E-02 (-0.6451169E-02)
number of electron 1829.0000779 magnetization
augmentation part 351.1525651 magnetization
Broyden mixing:
rms(total) = 0.79517E-01 rms(broyden)= 0.78959E-01
rms(prec ) = 0.93691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7973
2.7640 1.8466 1.4885 0.9748 0.9748 0.5619 0.5619 0.5953 0.4260 0.4260
0.3572 0.3086 0.2428 0.2158 0.2158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -786821.85115150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.08347364
PAW double counting = 205980.15328661 -204630.36865007
entropy T*S EENTRO = -0.15041351
eigenvalues EBANDS = -31226.72680454
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.11129547 eV
energy without entropy = -2062.96088196 energy(sigma->0) = -2063.06115763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3123
total energy-change (2. order) : 0.4650522E-02 (-0.2599342E-02)
number of electron 1829.0000779 magnetization
augmentation part 351.1396220 magnetization
Broyden mixing:
rms(total) = 0.69619E-01 rms(broyden)= 0.69390E-01
rms(prec ) = 0.83040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8002
2.7914 2.0751 1.6315 0.9817 0.9817 0.5829 0.5829 0.5207 0.5207 0.4494
0.3707 0.3707 0.2142 0.2142 0.2704 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -786855.52465873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.22026864
PAW double counting = 205968.65434348 -204617.03818491
entropy T*S EENTRO = -0.14614318
eigenvalues EBANDS = -31195.02123416
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.10664494 eV
energy without entropy = -2062.96050177 energy(sigma->0) = -2063.05793055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) : 0.3477098E-02 (-0.2511658E-02)
number of electron 1829.0000778 magnetization
augmentation part 351.1403270 magnetization
Broyden mixing:
rms(total) = 0.41085E-01 rms(broyden)= 0.40716E-01
rms(prec ) = 0.50324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8194
2.6500 2.6051 1.6220 1.1902 0.8195 0.8195 0.6569 0.5683 0.5683 0.4080
0.4080 0.3621 0.3621 0.2143 0.2143 0.2480 0.2138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -786883.36297358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.28695840
PAW double counting = 205955.58073210 -204603.46478289
entropy T*S EENTRO = -0.14525345
eigenvalues EBANDS = -31167.74681233
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.10316785 eV
energy without entropy = -2062.95791440 energy(sigma->0) = -2063.05475003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3051
total energy-change (2. order) : 0.1241931E-03 (-0.1317159E-02)
number of electron 1829.0000778 magnetization
augmentation part 351.1440294 magnetization
Broyden mixing:
rms(total) = 0.29028E-01 rms(broyden)= 0.28839E-01
rms(prec ) = 0.38037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8251
2.7666 2.7666 1.5525 1.3371 0.8596 0.8596 0.6472 0.5770 0.5770 0.4648
0.4648 0.3759 0.3759 0.3301 0.2535 0.2140 0.2140 0.2150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -786909.08535068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.33289951
PAW double counting = 205938.66708047 -204586.64193672
entropy T*S EENTRO = -0.14426340
eigenvalues EBANDS = -31141.98043673
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.10304365 eV
energy without entropy = -2062.95878026 energy(sigma->0) = -2063.05495585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3060
total energy-change (2. order) :-0.9159912E-03 (-0.6068572E-03)
number of electron 1829.0000778 magnetization
augmentation part 351.1353640 magnetization
Broyden mixing:
rms(total) = 0.22311E-01 rms(broyden)= 0.22223E-01
rms(prec ) = 0.30214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8308
2.8434 2.8434 1.5506 1.5506 0.9105 0.9105 0.6807 0.5647 0.5647 0.5179
0.5179 0.3785 0.3785 0.3757 0.3069 0.2143 0.2143 0.2481 0.2148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -786928.00841747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.35031353
PAW double counting = 205927.72824204 -204575.79131924
entropy T*S EENTRO = -0.14507090
eigenvalues EBANDS = -31122.98667152
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.10395964 eV
energy without entropy = -2062.95888874 energy(sigma->0) = -2063.05560268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2970
total energy-change (2. order) :-0.1459117E-02 (-0.2273268E-03)
number of electron 1829.0000778 magnetization
augmentation part 351.1329700 magnetization
Broyden mixing:
rms(total) = 0.11938E-01 rms(broyden)= 0.11886E-01
rms(prec ) = 0.18115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8440
2.9463 2.8515 1.6560 1.6560 0.9730 0.9730 0.7718 0.5684 0.5684 0.5763
0.5763 0.3926 0.3926 0.3952 0.3952 0.2948 0.2142 0.2142 0.2501 0.2147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -786945.25447311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.37842429
PAW double counting = 205923.50746596 -204571.63028332
entropy T*S EENTRO = -0.14607041
eigenvalues EBANDS = -31105.70944607
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.10541876 eV
energy without entropy = -2062.95934836 energy(sigma->0) = -2063.05672863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2925
total energy-change (2. order) :-0.3068525E-02 (-0.1554934E-03)
number of electron 1829.0000778 magnetization
augmentation part 351.1342802 magnetization
Broyden mixing:
rms(total) = 0.10774E-01 rms(broyden)= 0.10725E-01
rms(prec ) = 0.15220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8748
3.2882 2.6919 2.0659 1.7404 1.0853 0.9403 0.9403 0.6394 0.6394 0.5560
0.5560 0.4822 0.4000 0.4000 0.3785 0.3785 0.2956 0.2142 0.2142 0.2502
0.2147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -786966.10701420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.40044343
PAW double counting = 205925.09973106 -204573.41274123
entropy T*S EENTRO = -0.14727069
eigenvalues EBANDS = -31084.69059955
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.10848729 eV
energy without entropy = -2062.96121659 energy(sigma->0) = -2063.05939706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) :-0.4425355E-02 (-0.2608994E-03)
number of electron 1829.0000778 magnetization
augmentation part 351.1383262 magnetization
Broyden mixing:
rms(total) = 0.20249E-01 rms(broyden)= 0.20179E-01
rms(prec ) = 0.23298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8916
3.6631 2.7158 2.2313 1.7768 1.1330 1.0028 1.0028 0.5695 0.5695 0.6009
0.6009 0.5978 0.3985 0.3985 0.3931 0.3931 0.3849 0.2142 0.2142 0.2897
0.2500 0.2147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -786990.71643285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.42258970
PAW double counting = 205925.93728277 -204574.55658763
entropy T*S EENTRO = -0.14760553
eigenvalues EBANDS = -31059.80112301
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.11291264 eV
energy without entropy = -2062.96530711 energy(sigma->0) = -2063.06371080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2745
total energy-change (2. order) :-0.2139064E-02 (-0.1190831E-03)
number of electron 1829.0000778 magnetization
augmentation part 351.1361247 magnetization
Broyden mixing:
rms(total) = 0.91200E-02 rms(broyden)= 0.90737E-02
rms(prec ) = 0.10963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9089
4.1446 2.7830 2.2106 1.8017 1.1381 1.0202 1.0202 0.8443 0.5744 0.5744
0.5935 0.5935 0.3962 0.3962 0.4395 0.4395 0.3756 0.3756 0.2142 0.2142
0.2912 0.2502 0.2147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -787002.62548714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.42807704
PAW double counting = 205922.87598821 -204571.57214733
entropy T*S EENTRO = -0.14767266
eigenvalues EBANDS = -31047.82277373
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.11505171 eV
energy without entropy = -2062.96737905 energy(sigma->0) = -2063.06582749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2592
total energy-change (2. order) :-0.1912821E-02 (-0.3739593E-04)
number of electron 1829.0000778 magnetization
augmentation part 351.1350494 magnetization
Broyden mixing:
rms(total) = 0.47868E-02 rms(broyden)= 0.47404E-02
rms(prec ) = 0.62004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9530
4.9284 2.8575 2.1241 1.9515 1.3757 1.2633 0.9549 0.9549 0.6158 0.6158
0.5700 0.5700 0.5086 0.5086 0.3949 0.3949 0.3771 0.3771 0.3426 0.2142
0.2142 0.2920 0.2501 0.2147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -787011.05631678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.42759205
PAW double counting = 205920.47361015 -204569.22031007
entropy T*S EENTRO = -0.14820672
eigenvalues EBANDS = -31039.34229705
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.11696453 eV
energy without entropy = -2062.96875780 energy(sigma->0) = -2063.06756229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2538
total energy-change (2. order) :-0.1944161E-02 (-0.2459317E-04)
number of electron 1829.0000778 magnetization
augmentation part 351.1344279 magnetization
Broyden mixing:
rms(total) = 0.36481E-02 rms(broyden)= 0.36209E-02
rms(prec ) = 0.44650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9812
5.5944 2.8358 2.1296 1.9282 1.9282 1.0150 1.0150 0.9877 0.6961 0.6696
0.5815 0.5815 0.5479 0.5479 0.3971 0.3971 0.4255 0.3748 0.3748 0.2142
0.2142 0.3198 0.2899 0.2501 0.2147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -787018.60652412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.42663272
PAW double counting = 205919.07501878 -204567.88003969
entropy T*S EENTRO = -0.14765933
eigenvalues EBANDS = -31031.73530095
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.11890869 eV
energy without entropy = -2062.97124936 energy(sigma->0) = -2063.06968891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) :-0.1138763E-02 (-0.8302888E-05)
number of electron 1829.0000778 magnetization
augmentation part 351.1352365 magnetization
Broyden mixing:
rms(total) = 0.30586E-02 rms(broyden)= 0.30527E-02
rms(prec ) = 0.39149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0069
6.1106 2.8661 2.2779 2.2779 1.7487 1.0826 1.0826 0.9371 0.7205 0.7205
0.5687 0.5687 0.6072 0.6072 0.4806 0.4806 0.3955 0.3955 0.3719 0.3719
0.2142 0.2142 0.3226 0.2912 0.2501 0.2147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -787022.42384003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.42773824
PAW double counting = 205920.03683339 -204568.85391499
entropy T*S EENTRO = -0.14794589
eigenvalues EBANDS = -31027.90788208
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.12004745 eV
energy without entropy = -2062.97210156 energy(sigma->0) = -2063.07073216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) :-0.1000636E-02 (-0.6079172E-05)
number of electron 1829.0000778 magnetization
augmentation part 351.1355341 magnetization
Broyden mixing:
rms(total) = 0.16544E-02 rms(broyden)= 0.16432E-02
rms(prec ) = 0.21606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0434
6.7488 2.9072 2.4618 2.4618 1.5235 1.5235 1.0486 1.0486 0.8198 0.8198
0.5732 0.5732 0.6112 0.6112 0.5046 0.5046 0.3950 0.3950 0.3953 0.3698
0.3698 0.2142 0.2142 0.3213 0.2912 0.2501 0.2147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -787024.70786191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.42979238
PAW double counting = 205920.11670222 -204568.94517213
entropy T*S EENTRO = -0.14773137
eigenvalues EBANDS = -31025.61574119
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.12104809 eV
energy without entropy = -2062.97331672 energy(sigma->0) = -2063.07180430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1935
total energy-change (2. order) :-0.8192078E-03 (-0.4245615E-05)
number of electron 1829.0000778 magnetization
augmentation part 351.1350913 magnetization
Broyden mixing:
rms(total) = 0.14019E-02 rms(broyden)= 0.13932E-02
rms(prec ) = 0.17528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0600
7.2519 2.8978 2.6000 2.6000 1.6329 1.6329 1.0626 1.0626 0.8206 0.8206
0.5680 0.5680 0.6070 0.6070 0.6019 0.4671 0.4671 0.3954 0.3954 0.3840
0.3664 0.3664 0.2142 0.2142 0.2147 0.2501 0.2909 0.3195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -787026.21704276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.43097197
PAW double counting = 205920.48068496 -204569.30024283
entropy T*S EENTRO = -0.14781844
eigenvalues EBANDS = -31024.11738410
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.12186729 eV
energy without entropy = -2062.97404886 energy(sigma->0) = -2063.07259448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1755
total energy-change (2. order) :-0.4248910E-03 (-0.1670833E-05)
number of electron 1829.0000778 magnetization
augmentation part 351.1348079 magnetization
Broyden mixing:
rms(total) = 0.99120E-03 rms(broyden)= 0.98666E-03
rms(prec ) = 0.12584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0740
7.6231 2.9722 2.9722 2.0003 2.0003 1.6661 1.0122 1.0122 0.9571 0.9571
0.6866 0.6866 0.5678 0.5678 0.6297 0.5047 0.5047 0.3953 0.3953 0.4363
0.3708 0.3708 0.2142 0.2142 0.2147 0.2501 0.3542 0.2912 0.3175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -787026.86719447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.43010162
PAW double counting = 205920.61587908 -204569.42241154
entropy T*S EENTRO = -0.14755161
eigenvalues EBANDS = -31023.48007916
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.12229219 eV
energy without entropy = -2062.97474057 energy(sigma->0) = -2063.07310832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1674
total energy-change (2. order) :-0.3382302E-03 (-0.1481870E-05)
number of electron 1829.0000778 magnetization
augmentation part 351.1351033 magnetization
Broyden mixing:
rms(total) = 0.75841E-03 rms(broyden)= 0.75691E-03
rms(prec ) = 0.10082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0930
7.8212 3.2028 2.9198 2.2350 2.2350 1.4357 1.4357 1.0418 1.0418 0.7826
0.7826 0.7082 0.5683 0.5683 0.5992 0.5992 0.4896 0.4896 0.3952 0.3952
0.4454 0.3695 0.3695 0.2142 0.2142 0.2147 0.2501 0.3563 0.2911 0.3177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -787027.17180416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.42755326
PAW double counting = 205921.23762882 -204570.04103912
entropy T*S EENTRO = -0.14755801
eigenvalues EBANDS = -31023.17637511
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.12263042 eV
energy without entropy = -2062.97507241 energy(sigma->0) = -2063.07344441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) :-0.2554537E-03 (-0.1142074E-05)
number of electron 1829.0000778 magnetization
augmentation part 351.1348734 magnetization
Broyden mixing:
rms(total) = 0.59777E-03 rms(broyden)= 0.59463E-03
rms(prec ) = 0.74274E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1244
8.0899 3.8661 2.7584 2.3464 2.3464 1.5317 1.5317 1.0583 1.0158 1.0158
0.7729 0.7729 0.5701 0.5701 0.6125 0.5924 0.5924 0.4933 0.4933 0.3952
0.3952 0.4383 0.3688 0.3688 0.2142 0.2142 0.2147 0.2501 0.3563 0.2911
0.3180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -787027.29108470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.42519508
PAW double counting = 205921.14123862 -204569.94560198
entropy T*S EENTRO = -0.14759219
eigenvalues EBANDS = -31023.05400460
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.12288587 eV
energy without entropy = -2062.97529368 energy(sigma->0) = -2063.07368847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) :-0.1552233E-03 (-0.9645112E-06)
number of electron 1829.0000778 magnetization
augmentation part 351.1348970 magnetization
Broyden mixing:
rms(total) = 0.44608E-03 rms(broyden)= 0.44313E-03
rms(prec ) = 0.51688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
8.2203 4.3408 2.7676 2.3032 2.3032 1.6114 1.6114 1.0651 1.0651 0.9491
0.9491 0.7348 0.7348 0.5710 0.5710 0.6215 0.5769 0.5769 0.4705 0.4705
0.3952 0.3952 0.4141 0.3692 0.3692 0.2142 0.2142 0.2147 0.2501 0.3535
0.2911 0.3176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -787027.36756555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.42413718
PAW double counting = 205920.96782321 -204569.76866959
entropy T*S EENTRO = -0.14769566
eigenvalues EBANDS = -31022.98003460
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.12304109 eV
energy without entropy = -2062.97534543 energy(sigma->0) = -2063.07380921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1593
total energy-change (2. order) :-0.5056534E-04 (-0.3680178E-06)
number of electron 1829.0000778 magnetization
augmentation part 351.1348747 magnetization
Broyden mixing:
rms(total) = 0.34810E-03 rms(broyden)= 0.34746E-03
rms(prec ) = 0.42130E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1457
8.3034 4.6656 2.7633 2.4748 1.9826 1.9826 1.5112 1.2440 1.1280 0.9713
0.9713 0.7883 0.7883 0.6132 0.6132 0.5693 0.5693 0.5540 0.5112 0.5112
0.3952 0.3952 0.4534 0.4534 0.2142 0.2142 0.3688 0.3688 0.2147 0.2501
0.3538 0.2911 0.3179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -787027.40262863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.42436080
PAW double counting = 205920.95159604 -204569.74603002
entropy T*S EENTRO = -0.14769213
eigenvalues EBANDS = -31022.95166162
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.12309166 eV
energy without entropy = -2062.97539953 energy(sigma->0) = -2063.07386095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1521
total energy-change (2. order) :-0.2861134E-04 (-0.2637851E-06)
number of electron 1829.0000778 magnetization
augmentation part 351.1349090 magnetization
Broyden mixing:
rms(total) = 0.21182E-03 rms(broyden)= 0.21128E-03
rms(prec ) = 0.25301E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
8.4505 5.1009 2.7495 2.4268 2.4268 1.8269 1.8269 1.1890 1.1890 1.0603
1.0603 0.8309 0.8309 0.6815 0.5700 0.5700 0.6109 0.6109 0.5553 0.5553
0.4704 0.4704 0.3952 0.3952 0.2142 0.2142 0.2147 0.4272 0.2501 0.3689
0.3689 0.2911 0.3539 0.3178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -787027.42457919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.42453313
PAW double counting = 205920.92787484 -204569.71928801
entropy T*S EENTRO = -0.14767733
eigenvalues EBANDS = -31022.93294762
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.12312027 eV
energy without entropy = -2062.97544294 energy(sigma->0) = -2063.07389449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1575
total energy-change (2. order) :-0.2499402E-04 (-0.2489332E-06)
number of electron 1829.0000778 magnetization
augmentation part 351.1349722 magnetization
Broyden mixing:
rms(total) = 0.11652E-03 rms(broyden)= 0.11584E-03
rms(prec ) = 0.15083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1848
8.5610 5.4457 2.8413 2.8413 2.0087 1.8595 1.8595 1.2954 1.2954 1.0327
1.0327 0.8112 0.8112 0.7925 0.7925 0.6129 0.6129 0.5694 0.5694 0.5334
0.5334 0.4702 0.4702 0.3952 0.3952 0.2142 0.2142 0.4297 0.2147 0.2501
0.3689 0.3689 0.2911 0.3538 0.3178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -787027.44368105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.42438618
PAW double counting = 205920.91721486 -204569.70828812
entropy T*S EENTRO = -0.14765099
eigenvalues EBANDS = -31022.91409004
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.12314526 eV
energy without entropy = -2062.97549427 energy(sigma->0) = -2063.07392827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1575
total energy-change (2. order) :-0.1230411E-04 (-0.1529778E-06)
number of electron 1829.0000778 magnetization
augmentation part 351.1349469 magnetization
Broyden mixing:
rms(total) = 0.10189E-03 rms(broyden)= 0.10124E-03
rms(prec ) = 0.12435E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
8.6009 5.6320 2.9023 2.9023 2.2278 1.8156 1.8156 1.3668 1.3668 1.0268
1.0268 1.0345 0.8626 0.8626 0.6779 0.6779 0.5698 0.5698 0.5864 0.5864
0.5640 0.4761 0.4761 0.3952 0.3952 0.4690 0.2142 0.2142 0.4398 0.2147
0.2501 0.3689 0.3689 0.2911 0.3538 0.3178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -787027.45888283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.42437699
PAW double counting = 205920.85500960 -204569.64647423
entropy T*S EENTRO = -0.14764140
eigenvalues EBANDS = -31022.89850961
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.12315757 eV
energy without entropy = -2062.97551617 energy(sigma->0) = -2063.07394377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1422
total energy-change (2. order) :-0.6657152E-05 (-0.1001230E-06)
number of electron 1829.0000778 magnetization
augmentation part 351.1349469 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 620171.29794008
-Hartree energ DENC = -787027.47170342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.42435046
PAW double counting = 205920.86820270 -204569.66085166
entropy T*S EENTRO = -0.14764715
eigenvalues EBANDS = -31022.88447906
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.12316423 eV
energy without entropy = -2062.97551708 energy(sigma->0) = -2063.07394851
--------------------------------------------------------------------------------------------------------
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 -80.8257 2 -81.5193 3 -81.3612 4 -81.2465 5 -81.5253
6 -81.5150 7 -81.8713 8 -80.8714 9 -80.8430 10 -81.5164
11 -81.3305 12 -81.2244 13 -81.5204 14 -81.4565 15 -81.8713
16 -80.9882 17 -80.8471 18 -81.5142 19 -81.3068 20 -81.2265
21 -81.5167 22 -81.4510 23 -81.8704 24 -80.9710 25 -80.9380
26 -81.5186 27 -81.3355 28 -81.2377 29 -81.5099 30 -81.4626
31 -81.8715 32 -80.8692 33 -80.9309 34 -81.5175 35 -81.3522
36 -81.2694 37 -81.5107 38 -81.4960 39 -81.8708 40 -81.0400
41 -80.8019 42 -81.5187 43 -81.4061 44 -81.2284 45 -81.5222
46 -81.4513 47 -81.8700 48 -80.9213 49 -80.8221 50 -81.5155
51 -81.3466 52 -81.2263 53 -81.5179 54 -81.4423 55 -81.8710
56 -81.0041 57 -81.0042 58 -81.5173 59 -81.4057 60 -81.2337
61 -81.5251 62 -81.4830 63 -81.8713 64 -81.1482 65 -80.9158
66 -81.5180 67 -81.3694 68 -81.2385 69 -81.5160 70 -81.4579
71 -81.8714 72 -80.8874 73 -74.6928 74 -75.0752 75 -75.0719
76 -74.6964 77 -74.6970 78 -74.4564 79 -74.5032 80 -74.7006
81 -74.7417 82 -74.5723 83 -74.5870 84 -74.7199 85 -74.2504
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FORCE on cell =-STRESS in cart. coord. units (eV):
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0.586E+02 -.339E+02 -.365E+03 -.648E+02 0.380E+02 0.367E+03 0.639E+01 -.420E+01 -.216E+01 -.207E-04 -.556E-06 0.129E-03
-.116E+02 0.803E+02 -.363E+03 0.130E+02 -.870E+02 0.366E+03 -.156E+01 0.709E+01 -.295E+01 -.113E-04 0.950E-05 0.787E-04
-.494E+02 0.426E+02 -.369E+03 0.546E+02 -.475E+02 0.373E+03 -.513E+01 0.493E+01 -.411E+01 0.643E-05 0.112E-04 0.657E-04
-.260E+02 0.666E+02 -.365E+03 0.292E+02 -.736E+02 0.368E+03 -.320E+01 0.703E+01 -.225E+01 0.342E-05 -.340E-04 0.968E-04
-.696E+02 0.164E+02 -.368E+03 0.768E+02 -.189E+02 0.371E+03 -.721E+01 0.256E+01 -.262E+01 -.185E-05 -.250E-04 0.969E-04
-.131E+02 0.768E+02 -.375E+03 0.145E+02 -.834E+02 0.379E+03 -.146E+01 0.669E+01 -.416E+01 -.322E-05 -.184E-04 0.120E-03
-.666E+02 0.132E+02 -.361E+03 0.739E+02 -.155E+02 0.362E+03 -.725E+01 0.231E+01 -.160E+01 -.157E-04 0.571E-05 0.988E-04
-.327E+02 0.568E+02 -.372E+03 0.361E+02 -.634E+02 0.376E+03 -.334E+01 0.658E+01 -.346E+01 -.650E-05 -.241E-04 0.108E-03
0.112E+02 0.708E+02 -.278E+03 -.143E+02 -.788E+02 0.277E+03 0.217E+01 0.627E+01 0.664E+00 0.962E-05 0.874E-04 -.120E-04
-.601E+02 0.132E+02 -.285E+03 0.649E+02 -.134E+02 0.284E+03 -.522E+01 -.777E-01 0.982E+00 -.839E-04 0.344E-04 0.848E-05
-.146E+02 -.120E+02 -.276E+03 0.141E+02 0.141E+02 0.281E+03 0.215E+00 -.255E+01 -.489E+01 0.161E-04 -.887E-06 -.134E-03
-----------------------------------------------------------------------------------------------
-.767E+02 0.149E+03 0.377E+03 -.433E-11 0.165E-11 0.255E-10 0.767E+02 -.149E+03 -.377E+03 -.458E-03 -.172E-03 0.681E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.80001 2.25288 14.44189 -0.001337 -0.001569 0.008586
2.33636 4.60977 6.79353 -0.002786 0.007093 -2.186784
0.06122 2.31474 11.35099 0.013547 -0.001043 -0.010971
2.33636 4.60977 9.73552 -0.022219 -0.030753 0.585485
0.03047 2.30388 8.26453 -0.035924 -0.001290 1.537311
2.36034 4.65344 12.71970 0.012424 -0.001286 -0.012420
0.03047 2.30388 5.32254 -0.000273 -0.015882 3.248327
2.21606 4.42998 15.66808 0.031287 -0.006291 -0.050124
0.04303 6.93305 14.47052 -0.018707 0.005427 0.061607
2.33636 9.22155 6.79353 0.006745 0.007222 -2.175878
0.05207 6.95612 11.36611 0.005838 -0.002921 -0.015933
2.33636 9.22155 9.73552 -0.100176 -0.144151 0.516388
0.03047 6.91566 8.26453 -0.004739 -0.058040 1.595646
2.40166 9.30709 12.71366 0.006363 0.008948 -0.032052
0.03047 6.91566 5.32254 -0.007753 -0.011434 3.249692
2.21174 9.16291 15.63753 0.017829 0.029180 -0.067406
0.01470 11.57353 14.50099 0.083187 0.078984 0.038066
2.33636 13.83333 6.79353 0.002714 0.005394 -2.164347
0.00108 11.50814 11.37214 0.009714 0.002770 -0.004114
2.33636 13.83333 9.73552 -0.007107 -0.096234 0.605160
0.03047 11.52744 8.26453 0.028567 0.014282 1.630374
2.35917 0.01153 12.68290 0.001576 0.014783 -0.023191
0.03047 11.52744 5.32254 0.009862 0.018189 3.249237
2.21674 13.78157 15.66470 -0.015480 0.018066 0.015328
4.61031 2.24289 14.53245 -0.003333 -0.011124 0.004220
6.94814 4.60977 6.79353 0.008575 0.009407 -2.181696
4.65911 2.33559 11.39294 0.003518 0.000357 -0.003600
6.94814 4.60977 9.73552 -0.127972 0.006536 0.652750
4.64225 2.30388 8.26453 -0.016882 -0.052691 1.718642
6.98903 4.65614 12.72557 0.012380 0.006218 -0.036234
4.64225 2.30388 5.32254 -0.009477 -0.013913 3.251526
6.78029 4.50712 15.68046 0.006613 -0.030313 -0.022645
4.58322 6.89856 14.54129 0.005467 -0.006326 0.008599
6.94814 9.22155 6.79353 0.006330 -0.004474 -2.182802
4.65138 6.93437 11.39486 0.007142 0.003636 -0.004650
6.94814 9.22155 9.73552 0.013369 -0.069241 0.568559
4.64225 6.91566 8.26453 -0.003649 -0.013582 1.716463
6.96785 9.23739 12.71157 0.018165 0.005294 0.029751
4.64225 6.91566 5.32254 -0.003845 -0.001736 3.261280
6.79797 9.10498 15.68505 -0.263030 -0.076505 0.702840
4.66868 11.57122 14.45963 -0.061060 0.072163 -0.055947
6.94814 13.83333 6.79353 0.005350 -0.003899 -2.177456
4.66532 11.53969 11.35300 -0.001332 0.001069 -0.013322
6.94814 13.83333 9.73552 0.095531 0.117807 0.555373
4.64225 11.52744 8.26453 -0.051012 -0.010415 1.532523
6.92876 13.81151 12.73537 -0.029491 0.003370 -0.016758
4.64225 11.52744 5.32254 -0.004454 0.002419 3.260914
7.08303 0.15596 15.68273 -0.017498 0.025596 -0.007611
9.32093 2.38126 14.48458 0.005199 0.010258 0.001197
11.55992 4.60977 6.79353 0.004295 0.005479 -2.173618
9.22356 2.28216 11.36816 0.003898 0.000780 -0.008101
11.55992 4.60977 9.73552 0.097929 0.027110 0.403770
9.25403 2.30388 8.26453 0.024075 -0.003236 1.612411
11.56965 4.60334 12.65277 -0.000198 -0.019096 -0.005586
9.25403 2.30388 5.32254 0.008672 0.000007 3.243613
11.64690 4.72405 15.61992 0.036439 -0.026269 -0.019920
9.25283 6.90582 14.46644 -0.042085 0.065808 0.136714
11.55992 9.22155 6.79353 -0.002630 -0.008587 -2.178700
9.28474 6.93469 11.36037 -0.027609 -0.002732 -0.006939
11.55992 9.22155 9.73552 0.056419 0.124145 0.916816
9.25403 6.91566 8.26453 -0.016996 -0.002942 1.555584
11.53539 9.20464 12.81066 -0.082673 -0.087916 -0.196374
9.25403 6.91566 5.32254 -0.001933 0.005024 3.255993
11.64910 9.33732 15.80896 0.181484 0.366688 -0.617524
9.17175 11.48645 14.52853 -0.010612 -0.016937 0.069011
11.55992 13.83333 6.79353 0.002311 -0.003778 -2.178667
9.27385 11.53357 11.38595 -0.007806 0.001008 -0.021900
11.55992 13.83333 9.73552 -0.053325 -0.035547 0.531847
9.25403 11.52744 8.26453 -0.020822 0.039385 1.678650
11.56813 0.02405 12.70202 0.006551 0.006581 -0.035804
9.25403 11.52744 5.32254 -0.001967 0.012828 3.253413
11.40010 13.72773 15.66840 -0.015555 0.012488 0.018661
1.35299 3.69421 14.20028 -0.018542 -0.006116 -0.009615
3.63734 3.30879 6.79353 2.287045 -2.282421 -0.932802
1.03537 1.29897 6.79353 -2.279677 2.281895 -0.918352
3.21782 0.90726 14.22893 0.002364 -0.004662 0.002711
1.42317 3.69770 11.24115 0.003249 0.002177 0.013888
3.63734 3.30879 9.73552 1.901610 -1.883046 -0.301537
1.03537 1.29897 9.73552 -1.995717 2.002343 -0.321298
3.25647 0.91969 11.22941 -0.001681 -0.004275 0.012978
1.33145 3.60486 8.26453 1.722534 1.735437 -0.130900
3.71037 3.21511 12.72744 -0.006381 0.000107 -0.005561
0.94028 1.38464 12.68977 -0.010131 -0.004660 -0.003503
3.34126 1.00290 8.26453 -1.720637 -1.704572 -0.179074
1.33145 3.60486 5.32254 -0.361208 -0.346820 -0.228177
3.68006 3.28452 15.70388 0.006837 -0.003889 -0.006840
1.00803 1.37779 15.64188 -0.015159 -0.003609 -0.000156
3.34126 1.00290 5.32254 0.361614 0.366041 -0.239079
1.37638 8.37771 14.19186 -0.037938 -0.007742 -0.020151
3.63734 7.92057 6.79353 2.287865 -2.280257 -0.936273
1.03537 5.91075 6.79353 -2.277499 2.283612 -0.921872
3.21980 5.50244 14.24944 0.024351 0.006108 -0.005593
1.43403 8.32222 11.23314 0.005947 0.002223 0.014138
3.63734 7.92057 9.73552 1.938983 -1.907937 -0.295979
1.03537 5.91075 9.73552 -1.881220 1.948056 -0.354684
3.24756 5.52092 11.24378 0.007777 0.001401 0.014909
1.33145 8.21664 8.26453 1.724961 1.734841 -0.137870
3.71116 7.82724 12.72299 -0.007869 0.001334 -0.001109
0.95804 6.02165 12.69736 -0.014017 0.008220 0.021488
3.34126 5.61468 8.26453 -1.739523 -1.729469 -0.142908
1.33145 8.21664 5.32254 -0.362280 -0.360556 -0.237077
3.68224 7.94890 15.70132 0.013357 -0.014190 0.023928
1.13334 6.08319 15.61849 -0.040394 0.023414 -0.013641
3.34126 5.61468 5.32254 0.357176 0.364084 -0.238944
1.40509 12.93774 14.17031 -0.011219 0.001447 -0.004775
3.63734 12.53235 6.79353 2.296255 -2.280103 -0.920588
1.03537 10.52253 6.79353 -2.278745 2.288259 -0.923689
3.27340 10.14054 14.20731 0.014780 0.010162 -0.013828
1.42404 12.92757 11.23547 0.002582 0.002847 0.012531
3.63734 12.53235 9.73552 2.007183 -1.935211 -0.333667
1.03537 10.52253 9.73552 -1.918967 1.969871 -0.345414
3.26313 10.15090 11.22645 -0.001364 0.002162 0.014047
1.33145 12.82842 8.26453 1.711650 1.721835 -0.158014
3.74311 12.45385 12.69397 -0.005723 -0.006798 0.002562
0.95788 10.62908 12.69673 -0.023366 -0.004990 0.005743
3.34126 10.22646 8.26453 -1.696976 -1.704227 -0.182145
1.33145 12.82842 5.32254 -0.369214 -0.364923 -0.237385
3.73923 12.57171 15.61331 0.030214 -0.041076 0.002958
1.14815 10.72866 15.63658 -0.045030 0.033531 -0.028067
3.34126 10.22646 5.32254 0.358147 0.350875 -0.242021
6.02054 3.64084 14.23114 0.006727 -0.001887 -0.004671
8.24912 3.30879 6.79353 2.272900 -2.289320 -0.919533
5.64715 1.29897 6.79353 -2.284853 2.278567 -0.932112
7.89945 0.96375 14.23593 0.000475 0.000363 -0.003407
6.02765 3.69590 11.23423 0.011078 0.001227 0.013994
8.24912 3.30879 9.73552 1.951145 -1.916640 -0.314306
5.64715 1.29897 9.73552 -1.914177 1.894802 -0.327330
7.87020 0.92148 11.22328 -0.009589 -0.006700 0.014719
5.94323 3.60486 8.26453 1.744018 1.748503 -0.148115
8.35318 3.24001 12.70308 0.003557 -0.000581 0.004784
5.55768 1.39151 12.72188 -0.003864 0.002941 -0.005979
7.95304 1.00290 8.26453 -1.715615 -1.723459 -0.165958
5.94323 3.60486 5.32254 -0.351751 -0.345628 -0.233506
8.43037 3.47439 15.59846 0.001853 -0.006859 0.004311
5.51673 1.20330 15.70224 0.007344 -0.002665 -0.003692
7.95304 1.00290 5.32254 0.360360 0.354836 -0.231353
5.99549 8.27417 14.21063 0.029218 0.032588 0.077463
8.24912 7.92057 6.79353 2.277546 -2.284250 -0.921838
5.64715 5.91075 6.79353 -2.284954 2.279629 -0.933614
7.81660 5.54107 14.20417 0.007174 0.017184 0.019376
6.02975 8.29697 11.23636 0.003472 -0.002840 0.010936
8.24912 7.92057 9.73552 1.940762 -1.938225 -0.297563
5.64715 5.91075 9.73552 -1.904345 1.897722 -0.313804
7.85700 5.52459 11.24582 -0.000405 0.004248 0.018424
5.94323 8.21664 8.26453 1.741987 1.735896 -0.137931
8.33727 7.81743 12.70996 0.006754 -0.006549 -0.014987
5.53216 5.98299 12.72552 -0.004005 -0.000436 -0.005171
7.95304 5.61468 8.26453 -1.713553 -1.715219 -0.150349
5.94323 8.21664 5.32254 -0.357859 -0.362751 -0.241961
8.35819 7.95407 15.68307 -0.248906 0.019790 -0.246325
5.63334 5.99016 15.72189 0.012319 0.005180 0.009439
7.95304 5.61468 5.32254 0.364006 0.362341 -0.240460
6.06574 12.94421 14.16255 -0.004102 -0.001403 -0.004520
8.24912 12.53235 6.79353 2.275763 -2.277809 -0.926671
5.64715 10.52253 6.79353 -2.285447 2.289968 -0.920866
7.82259 10.08288 14.22580 -0.045645 -0.024250 0.049867
6.04274 12.92880 11.24190 0.000801 0.000703 0.013292
8.24912 12.53235 9.73552 1.886811 -1.958785 -0.313039
5.64715 10.52253 9.73552 -1.924640 1.982204 -0.287087
7.85953 10.12471 11.24450 -0.007898 0.001898 0.013131
5.94323 12.82842 8.26453 1.729321 1.722364 -0.150743
8.33536 12.43454 12.71490 0.017204 -0.017872 0.023792
5.56553 10.60954 12.68226 -0.007268 0.001027 0.001651
7.95304 10.22646 8.26453 -1.737292 -1.755928 -0.125996
5.94323 12.82842 5.32254 -0.354425 -0.359577 -0.234925
8.14427 12.39936 15.68404 0.036578 -0.039428 -0.033476
5.70480 10.65042 15.63108 0.018900 -0.074242 0.087912
7.95304 10.22646 5.32254 0.366080 0.350525 -0.237967
10.69859 3.73918 14.18591 -0.008708 0.012592 0.001228
12.86090 3.30879 6.79353 2.291089 -2.294908 -0.919156
10.25893 1.29897 6.79353 -2.284800 2.277074 -0.926257
12.44977 0.86002 14.17796 -0.003634 0.001264 0.005474
10.65274 3.70253 11.23241 -0.004003 0.002955 0.018387
12.86090 3.30879 9.73552 1.969427 -1.998018 -0.368007
10.25893 1.29897 9.73552 -1.907363 1.947077 -0.330356
12.46713 0.89878 11.24334 -0.007243 -0.005081 0.015659
10.55501 3.60486 8.26453 1.725705 1.728161 -0.159528
12.94422 3.20482 12.68343 0.003795 -0.001244 0.005894
10.17325 1.39951 12.70334 0.010777 -0.004664 -0.005933
12.56482 1.00290 8.26453 -1.731208 -1.727020 -0.144050
10.55501 3.60486 5.32254 -0.355410 -0.355935 -0.236303
12.73004 3.12521 15.59336 0.008578 0.010182 0.020201
10.32899 1.45274 15.66921 -0.002096 0.004783 -0.008691
12.56482 1.00290 5.32254 0.350436 0.359015 -0.232865
10.66194 8.28888 14.20128 0.061154 0.047340 0.053401
12.86090 7.92057 6.79353 2.283255 -2.279065 -0.921870
10.25893 5.91075 6.79353 -2.288611 2.284958 -0.918870
12.53761 5.50840 14.19402 0.012016 0.011088 0.021298
10.64418 8.30621 11.24192 0.017489 0.024009 0.079145
12.86090 7.92057 9.73552 1.953211 -1.924744 -0.318990
10.25893 5.91075 9.73552 -2.011815 1.990374 -0.291571
12.48465 5.53249 11.22271 -0.002208 0.000047 0.013066
10.55501 8.21664 8.26453 1.728563 1.710345 -0.165817
12.95500 7.84858 12.69426 -0.002760 0.018722 0.003307
10.17700 6.00453 12.70546 -0.003839 0.015202 0.024163
12.56482 5.61468 8.26453 -1.712896 -1.695044 -0.171362
10.55501 8.21664 5.32254 -0.352453 -0.364183 -0.242100
12.78291 7.78618 15.64229 -0.100843 -0.111701 0.041740
10.16768 5.89040 15.64647 -0.005411 0.088143 0.041047
12.56482 5.61468 5.32254 0.355548 0.367896 -0.239036
10.56744 12.90105 14.23550 -0.012366 -0.044441 0.009801
12.86090 12.53235 6.79353 2.280581 -2.274597 -0.926490
10.25893 10.52253 6.79353 -2.282486 2.286021 -0.929226
12.48827 10.14084 14.27070 -0.071116 -0.093384 0.242749
10.63491 12.90909 11.22577 -0.008955 -0.000342 0.018004
12.86090 12.53235 9.73552 1.932396 -1.898105 -0.340470
10.25893 10.52253 9.73552 -1.952268 1.892868 -0.294626
12.47622 10.14258 11.22755 -0.016542 -0.011323 0.044646
10.55501 12.82842 8.26453 1.732345 1.716795 -0.160829
12.92833 12.42865 12.71785 0.004297 -0.022006 -0.000541
10.15989 10.59355 12.71917 0.031935 -0.001703 0.000718
12.56482 10.22646 8.26453 -1.741734 -1.742149 -0.161865
10.55501 12.82842 5.32254 -0.349354 -0.359820 -0.235453
12.95981 12.61948 15.66500 0.009477 -0.020006 -0.018973
10.19811 10.51174 15.68597 -0.048946 -0.136180 0.100172
12.56482 10.22646 5.32254 0.348703 0.347430 -0.237082
6.43735 8.78951 17.48571 -0.204404 0.216812 2.205736
1.51569 4.16699 17.34699 -0.171078 0.122230 0.136304
1.57823 8.82175 17.37181 0.089082 -0.439884 0.311200
2.03171 13.43035 17.46284 -0.029622 0.049137 -0.036992
6.47623 3.75786 17.32227 -0.001627 0.035960 0.026830
7.73752 0.76602 17.29973 -0.038999 -0.010242 -0.004509
12.16922 4.90812 17.41115 0.002643 -0.119501 0.163661
12.57987 9.90201 17.26959 -0.168793 -0.109084 -0.010104
10.87940 13.21968 17.36615 0.007552 0.013083 0.004080
9.33138 8.60641 17.96747 1.252743 0.587630 1.454126
5.91581 8.95426 19.57059 0.565650 -0.171485 -2.048361
5.00269 7.40609 19.96774 -0.616053 -0.192066 -0.137214
7.20279 9.22009 20.89418 -0.210283 0.105812 -0.048108
4.88240 10.45409 19.47531 -0.885195 0.212211 -0.023603
9.89879 7.65309 18.90013 1.393978 2.874160 -0.922432
4.26424 7.22264 19.18577 -0.214831 -0.186060 -0.243077
5.61328 6.51270 20.05489 0.392711 -0.292291 -0.101399
4.43760 7.48338 20.91624 0.167327 0.281279 -0.065025
7.81253 8.34331 21.05719 0.539862 -0.360323 0.011814
7.79826 10.09310 20.65906 0.557778 0.315292 -0.024182
6.69600 9.42421 21.86490 -0.156414 -0.049308 -0.458045
4.32686 10.60269 20.42002 0.139093 -0.074081 0.002379
5.42962 11.36608 19.26241 0.359794 0.316768 -0.093895
4.12959 10.33002 18.69342 -0.206391 0.019586 -0.221370
8.67262 8.34525 17.29890 -0.289774 -1.174080 -0.323800
0.72757 4.69248 17.60891 0.155098 -0.119656 -0.083110
1.78350 7.92916 17.73354 -0.119853 0.385103 -0.182732
2.64568 12.84704 17.93961 0.030337 -0.027337 -0.006180
6.87389 2.90216 17.59158 0.010718 -0.006165 -0.022917
8.61006 0.44876 17.61180 0.017563 -0.010007 -0.012208
12.34509 4.08477 17.91147 -0.036049 0.162606 -0.114745
13.50140 9.59886 17.46893 -0.036431 0.000100 -0.018621
11.28539 12.43104 17.77415 -0.007463 -0.007982 -0.013633
9.53741 6.67933 18.80772 -0.927526 -1.777121 0.016113
11.00350 7.66337 18.69077 -0.495993 -0.289045 0.081929
9.83151 8.14001 19.89084 -0.312050 -0.462319 0.051926
-----------------------------------------------------------------------------------
total drift: 0.002581 0.053762 -0.183037
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2063.1231642250 eV
energy without entropy= -2062.9755170797 energy(sigma->0) = -2063.07394851
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.280 6.559 2.223 11.062
2 2.267 6.575 2.113 10.955
3 2.270 6.544 2.124 10.938
4 2.282 6.622 2.177 11.081
5 2.269 6.587 2.130 10.987
6 2.265 6.565 2.085 10.915
7 2.207 6.433 2.140 10.780
8 2.280 6.560 2.251 11.090
9 2.280 6.555 2.231 11.065
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 11.094
13 2.269 6.587 2.129 10.986
14 2.268 6.573 2.106 10.947
15 2.207 6.433 2.140 10.780
16 2.283 6.568 2.233 11.085
17 2.277 6.547 2.219 11.044
18 2.267 6.575 2.113 10.955
19 2.269 6.539 2.121 10.929
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 6.562 2.215 11.048
25 2.274 6.538 2.194 11.006
26 2.267 6.575 2.113 10.955
27 2.269 6.535 2.122 10.926
28 2.282 6.621 2.176 11.079
29 2.269 6.587 2.128 10.984
30 2.266 6.565 2.094 10.924
31 2.207 6.433 2.140 10.780
32 2.281 6.558 2.249 11.088
33 2.273 6.533 2.195 11.001
34 2.267 6.575 2.113 10.955
35 2.269 6.535 2.123 10.926
36 2.282 6.621 2.175 11.078
37 2.269 6.586 2.128 10.984
38 2.267 6.571 2.095 10.932
39 2.207 6.433 2.140 10.780
40 2.265 6.539 2.217 11.020
41 2.278 6.549 2.224 11.051
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 2.284 6.557 2.241 11.082
49 2.278 6.549 2.224 11.051
50 2.267 6.575 2.113 10.955
51 2.270 6.541 2.125 10.936
52 2.284 6.627 2.188 11.099
53 2.269 6.587 2.129 10.985
54 2.271 6.583 2.116 10.970
55 2.207 6.433 2.140 10.780
56 2.280 6.564 2.245 11.090
57 2.271 6.539 2.175 10.986
58 2.267 6.575 2.113 10.955
59 2.268 6.540 2.114 10.922
60 2.283 6.621 2.172 11.076
61 2.269 6.587 2.130 10.986
62 2.264 6.558 2.084 10.906
63 2.207 6.433 2.140 10.780
64 2.263 6.526 2.194 10.983
65 2.272 6.534 2.197 11.004
66 2.267 6.575 2.113 10.955
67 2.269 6.537 2.120 10.926
68 2.283 6.624 2.181 11.088
69 2.269 6.587 2.128 10.984
70 2.268 6.573 2.102 10.944
71 2.207 6.433 2.140 10.780
72 2.283 6.563 2.239 11.085
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 2.846 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 4.104
88 1.274 2.792 0.003 4.070
89 1.266 2.866 0.004 4.135
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 2.847 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 2.860 0.004 4.130
106 1.267 2.849 0.003 4.119
107 1.267 2.849 0.003 4.119
108 1.266 2.842 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 4.113
112 1.265 2.860 0.003 4.128
113 1.267 2.858 0.003 4.128
114 1.267 2.847 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 1.277 2.823 0.004 4.105
120 1.274 2.793 0.003 4.070
121 1.265 2.858 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 4.114
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 4.113
132 1.267 2.858 0.003 4.128
133 1.274 2.792 0.003 4.070
134 1.280 2.808 0.004 4.091
135 1.276 2.827 0.004 4.107
136 1.274 2.792 0.003 4.070
137 1.265 2.858 0.004 4.126
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 2.853 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 2.859 0.003 4.128
149 1.274 2.793 0.003 4.070
150 1.273 2.826 0.003 4.103
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 4.114
154 1.267 2.849 0.003 4.119
155 1.267 2.849 0.003 4.119
156 1.267 2.844 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 2.793 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 4.114
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 1.266 2.859 0.003 4.128
181 1.274 2.792 0.003 4.070
182 1.280 2.812 0.004 4.096
183 1.277 2.823 0.004 4.104
184 1.274 2.792 0.003 4.070
185 1.269 2.834 0.003 4.106
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 2.850 0.003 4.118
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 2.847 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 2.813 0.004 4.093
199 1.277 2.826 0.004 4.106
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 2.857 0.003 4.123
205 1.265 2.854 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 1.275 2.826 0.004 4.105
216 1.274 2.792 0.003 4.070
217 1.271 2.754 0.002 4.027
218 1.260 2.880 0.009 4.149
219 1.257 2.883 0.009 4.148
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 1.258 2.884 0.008 4.149
225 1.256 2.890 0.009 4.155
226 1.249 2.902 0.014 4.166
227 0.705 0.892 0.171 1.768
228 0.674 1.519 0.017 2.210
229 0.674 1.514 0.018 2.206
230 0.675 1.524 0.018 2.217
231 0.673 1.455 0.037 2.166
232 0.163 0.002 0.000 0.165
233 0.163 0.002 0.000 0.166
234 0.159 0.002 0.000 0.162
235 0.166 0.002 0.000 0.168
236 0.165 0.002 0.000 0.167
237 0.158 0.002 0.000 0.160
238 0.160 0.002 0.000 0.162
239 0.163 0.002 0.000 0.166
240 0.162 0.002 0.000 0.164
241 0.148 0.007 0.000 0.155
242 0.150 0.005 0.000 0.156
243 0.152 0.005 0.000 0.157
244 0.155 0.006 0.000 0.161
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 0.144 0.005 0.000 0.150
249 0.152 0.006 0.000 0.158
250 0.177 0.003 0.000 0.180
251 0.160 0.002 0.000 0.162
252 0.164 0.002 0.000 0.166
--------------------------------------------------
tot 365.05 916.36 155.83 1437.24
total amount of memory used by VASP MPI-rank0 808359. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 37252. 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): 3890.459
User time (sec): 3414.335
System time (sec): 476.124
Elapsed time (sec): 3888.533
Maximum memory used (kb): 1429940.
Average memory used (kb): N/A
Minor page faults: 1046860
Major page faults: 0
Voluntary context switches: 45463