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 04:57:19
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.45 0.73 1.11 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Ti_sv 26Sep2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Ti_sv 26Sep2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.239 12.277 0.25E-04 0.71E-04 0.16E-07
0 8 10.239 11.419 0.53E-04 0.11E-03 0.30E-07
1 8 10.239 4.010 0.22E-04 0.72E-04 0.29E-07
1 8 10.239 6.182 0.36E-03 0.20E-04 0.85E-07
2 7 10.239 47.177 0.44E-03 0.46E-03 0.68E-07
2 7 10.239 42.437 0.43E-03 0.44E-03 0.66E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Ti_sv 26Sep2005 :
energy of atom 1 EATOM=-1588.0892
kinetic energy error for atom= 0.0139 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 3 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.997 0.163 0.584- 182 1.80 87 1.81 172 1.96 73 2.02 178 2.18 83 2.18 3 3.09 8 3.36
24 3.45
2 0.168 0.333 0.275- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.003 0.167 0.459- 83 1.85 178 1.86 77 1.94 176 2.02 79 2.14 174 2.16 5 3.09 1 3.09
4 0.168 0.333 0.394- 78 1.84 95 1.84 77 1.98 96 1.98 100 2.05 81 2.05 2 2.94 6 2.98
5 0.001 0.166 0.335- 180 1.84 81 1.84 79 2.05 174 2.05 75 2.05 170 2.05 7 2.94 3 3.09
6 0.170 0.337 0.515- 96 1.93 92 1.95 99 1.96 82 1.97 77 2.00 73 2.03 8 2.96 4 2.98
7 0.001 0.166 0.216- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.159 0.320 0.634- 218 1.84 73 1.85 86 1.86 103 1.98 92 2.05 6 2.96 1 3.36 25 3.44
9 0.002 0.501 0.585- 103 1.80 198 1.81 188 1.98 89 1.99 99 2.19 194 2.20 11 3.10 16 3.32
56 3.34
10 0.168 0.666 0.275- 90 1.84 107 1.84 101 2.05 120 2.05 116 2.05 97 2.05 12 2.94
11 0.003 0.503 0.460- 194 1.85 99 1.86 93 1.95 192 2.00 190 2.15 95 2.17 13 3.10 9 3.10
12 0.168 0.666 0.394- 94 1.84 111 1.84 93 1.96 112 1.99 97 2.05 116 2.05 10 2.94 14 2.98
13 0.001 0.500 0.335- 97 1.84 196 1.84 190 2.05 95 2.05 186 2.05 91 2.05 15 2.94 11 3.10
14 0.173 0.673 0.514- 112 1.91 108 1.92 115 1.96 98 1.98 93 2.02 89 2.03 16 2.94 12 2.98
43 3.46
15 0.001 0.500 0.216- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.159 0.662 0.632- 89 1.84 219 1.88 119 1.90 102 1.90 108 2.04 14 2.94 9 3.32 33 3.45
17 3.45
17 1.000 0.836 0.587- 214 1.80 119 1.81 105 1.98 204 1.98 210 2.18 115 2.24 19 3.13 24 3.33
64 3.44 16 3.45 72 3.47
18 0.168 1.000 0.275- 106 1.84 75 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.999 0.832 0.460- 115 1.86 210 1.87 208 1.92 109 2.02 206 2.16 111 2.17 21 3.11 17 3.13
20 0.168 1.000 0.394- 110 1.84 79 1.84 109 1.98 80 1.98 84 2.05 113 2.05 18 2.94 22 2.95
21 0.001 0.833 0.335- 113 1.84 212 1.84 206 2.05 111 2.05 202 2.05 107 2.05 23 2.94 19 3.11
22 0.169 0.000 0.513- 80 1.94 109 1.95 114 1.96 83 1.98 105 1.98 76 1.99 20 2.95 24 2.99
23 0.001 0.833 0.216- 117 1.84 216 1.84 202 2.05 107 2.05 21 2.94
24 0.159 0.996 0.634- 220 1.84 87 1.88 105 1.90 118 1.94 76 2.00 22 2.99 17 3.33 1 3.45
25 0.332 0.162 0.588- 135 1.81 86 1.82 76 1.95 121 2.01 131 2.22 82 2.24 27 3.14 32 3.34
8 3.44 48 3.44
26 0.501 0.333 0.275- 139 1.84 122 1.84 133 2.05 152 2.05 148 2.05 129 2.05 28 2.94
27 0.336 0.169 0.461- 82 1.86 131 1.86 125 1.94 80 2.00 78 2.18 127 2.19 29 3.13 25 3.14
28 0.501 0.333 0.394- 143 1.84 126 1.84 125 1.98 144 1.99 129 2.05 148 2.05 26 2.94 30 2.99
29 0.335 0.166 0.335- 84 1.84 129 1.84 127 2.05 78 2.05 123 2.05 74 2.05 31 2.94 27 3.13
30 0.504 0.337 0.515- 140 1.91 144 1.92 130 1.97 147 1.97 125 2.01 121 2.06 32 2.97 28 2.99
31 0.335 0.166 0.216- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.489 0.326 0.634- 221 1.83 121 1.85 151 1.88 134 1.95 140 2.08 30 2.97 25 3.34 33 3.44
33 0.330 0.499 0.588- 102 1.81 151 1.82 92 1.97 137 2.00 98 2.22 147 2.25 35 3.15 40 3.33
32 3.44 16 3.45
34 0.501 0.666 0.275- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.335 0.501 0.461- 98 1.86 147 1.86 141 1.94 96 2.00 94 2.18 143 2.19 37 3.13 33 3.15
36 0.501 0.666 0.394- 142 1.84 159 1.84 160 1.98 141 1.99 145 2.05 164 2.05 34 2.94 38 2.98
37 0.335 0.500 0.335- 100 1.84 145 1.84 94 2.05 143 2.05 90 2.05 139 2.05 39 2.94 35 3.13
38 0.503 0.668 0.514- 160 1.93 156 1.93 163 1.96 146 1.97 141 1.99 137 2.03 36 2.98 40 2.98
39 0.335 0.500 0.216- 104 1.84 149 1.84 90 2.05 139 2.05 37 2.94
40 0.491 0.658 0.634- 137 1.87 217 1.87 167 1.90 150 1.94 156 2.03 38 2.98 33 3.33
41 0.337 0.836 0.585- 118 1.79 167 1.81 153 1.98 108 2.01 114 2.18 163 2.21 43 3.11
42 0.501 1.000 0.275- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.336 0.834 0.459- 163 1.86 114 1.87 157 1.96 112 1.98 159 2.15 110 2.16 45 3.09 41 3.11
14 3.46
44 0.501 1.000 0.394- 127 1.84 158 1.84 157 1.98 128 1.98 132 2.05 161 2.05 42 2.94 46 3.00
45 0.335 0.833 0.335- 116 1.84 161 1.84 110 2.05 159 2.05 106 2.05 155 2.05 47 2.94 43 3.09
46 0.500 0.998 0.515- 153 1.88 157 1.95 162 1.97 131 1.97 128 2.02 124 2.04 48 2.96 44 3.00
47 0.335 0.833 0.216- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.511 0.011 0.634- 222 1.85 124 1.85 135 1.89 166 1.91 153 2.11 46 2.96 49 3.37 25 3.44
65 3.46
49 0.672 0.172 0.586- 134 1.80 183 1.81 169 1.96 124 2.02 130 2.20 179 2.21 51 3.12 48 3.37
72 3.46
50 0.835 0.333 0.275- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.665 0.165 0.460- 130 1.86 179 1.86 128 1.92 173 2.02 126 2.16 175 2.17 53 3.10 49 3.12
52 0.835 0.333 0.394- 191 1.84 174 1.84 173 1.97 192 1.98 177 2.05 196 2.05 54 2.91 50 2.94
53 0.668 0.166 0.335- 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 0.835 0.333 0.512- 173 1.91 192 1.93 178 1.96 169 1.96 195 1.98 188 2.03 52 2.91 56 2.97
55 0.668 0.166 0.216- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94
56 0.841 0.341 0.632- 188 1.85 223 1.88 199 1.88 182 1.93 169 1.98 54 2.97 9 3.34 57 3.44
57 0.668 0.499 0.585- 199 1.81 150 1.84 185 1.99 140 1.99 195 2.18 146 2.18 59 3.11 56 3.44
58 0.835 0.666 0.275- 186 1.84 203 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.671 0.502 0.460- 195 1.86 146 1.87 189 1.92 144 2.02 191 2.15 142 2.16 61 3.10 57 3.11
60 0.835 0.666 0.394- 190 1.84 207 1.84 208 1.98 189 1.99 193 2.05 212 2.05 58 2.94 62 3.10
61 0.668 0.500 0.335- 193 1.84 148 1.84 191 2.05 142 2.05 187 2.05 138 2.05 63 2.94 59 3.10
62 0.833 0.666 0.519- 185 1.87 204 1.95 211 1.96 194 1.97 189 2.04 208 2.09 64 3.05 60 3.10
63 0.668 0.500 0.216- 197 1.84 152 1.84 187 2.05 138 2.05 61 2.94
64 0.840 0.673 0.642- 224 1.81 215 1.88 198 1.93 204 2.00 185 2.20 226 2.41 62 3.05 17 3.44
65 0.662 0.830 0.588- 166 1.80 215 1.82 156 1.97 201 2.01 162 2.21 211 2.25 67 3.14 72 3.36
48 3.46
66 0.835 1.000 0.275- 171 1.84 202 1.84 184 2.05 213 2.05 209 2.05 180 2.05 68 2.94
67 0.669 0.834 0.461- 211 1.86 162 1.86 205 1.94 160 2.00 207 2.17 158 2.19 69 3.12 65 3.14
68 0.835 1.000 0.394- 175 1.84 206 1.84 176 1.98 205 1.98 180 2.05 209 2.05 66 2.94 70 2.97
69 0.668 0.833 0.335- 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 0.835 0.002 0.514- 172 1.91 176 1.92 179 1.96 210 1.98 205 1.99 201 2.06 68 2.97 72 2.97
71 0.668 0.833 0.216- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.823 0.992 0.634- 225 1.85 201 1.85 183 1.89 214 1.91 172 2.06 70 2.97 65 3.36 49 3.46
17 3.47
73 0.097 0.267 0.574- 8 1.85 1 2.02 6 2.03
74 0.262 0.239 0.275- 2 1.84 31 2.05 29 2.05
75 0.074 0.094 0.275- 18 1.84 7 2.05 5 2.05
76 0.231 0.065 0.576- 25 1.95 22 1.99 24 2.00
77 0.102 0.267 0.455- 3 1.94 4 1.98 6 2.00
78 0.262 0.239 0.394- 4 1.84 29 2.05 27 2.18
79 0.074 0.094 0.394- 20 1.84 5 2.05 3 2.14
80 0.234 0.066 0.454- 22 1.94 20 1.98 27 2.00
81 0.095 0.261 0.335- 5 1.84 4 2.05 2 2.05
82 0.267 0.232 0.515- 27 1.86 6 1.97 25 2.24
83 0.067 0.100 0.513- 3 1.85 22 1.98 1 2.18
84 0.240 0.072 0.335- 29 1.84 20 2.05 18 2.05
85 0.095 0.261 0.216- 7 1.84 2 2.05
86 0.265 0.237 0.635- 25 1.82 8 1.86
87 0.072 0.099 0.633- 1 1.81 24 1.88
88 0.240 0.072 0.216- 31 1.84 18 2.05
89 0.098 0.606 0.574- 16 1.84 9 1.99 14 2.03
90 0.262 0.572 0.275- 10 1.84 39 2.05 37 2.05
91 0.074 0.427 0.275- 2 1.84 15 2.05 13 2.05
92 0.232 0.398 0.576- 6 1.95 33 1.97 8 2.05
93 0.103 0.602 0.455- 11 1.95 12 1.96 14 2.02
94 0.262 0.572 0.394- 12 1.84 37 2.05 35 2.18
95 0.074 0.427 0.394- 4 1.84 13 2.05 11 2.17
96 0.234 0.399 0.455- 6 1.93 4 1.98 35 2.00
97 0.095 0.594 0.335- 13 1.84 12 2.05 10 2.05
98 0.267 0.566 0.515- 35 1.86 14 1.98 33 2.22
99 0.068 0.435 0.514- 11 1.86 6 1.96 9 2.19
100 0.240 0.406 0.335- 37 1.84 4 2.05 2 2.05
101 0.095 0.594 0.216- 15 1.84 10 2.05
102 0.265 0.575 0.635- 33 1.81 16 1.90
103 0.081 0.440 0.632- 9 1.80 8 1.98
104 0.240 0.406 0.216- 39 1.84 2 2.05
105 0.100 0.935 0.573- 24 1.90 17 1.98 22 1.98
106 0.262 0.906 0.275- 18 1.84 47 2.05 45 2.05
107 0.074 0.761 0.275- 10 1.84 23 2.05 21 2.05
108 0.236 0.733 0.575- 14 1.92 41 2.01 16 2.04
109 0.102 0.934 0.455- 22 1.95 20 1.98 19 2.02
110 0.262 0.906 0.394- 20 1.84 45 2.05 43 2.16
111 0.074 0.761 0.394- 12 1.84 21 2.05 19 2.17
112 0.235 0.734 0.454- 14 1.91 43 1.98 12 1.99
113 0.095 0.927 0.335- 21 1.84 20 2.05 18 2.05
114 0.270 0.900 0.514- 43 1.87 22 1.96 41 2.18
115 0.068 0.768 0.514- 19 1.86 14 1.96 17 2.24
116 0.240 0.739 0.335- 45 1.84 12 2.05 10 2.05
117 0.095 0.927 0.216- 23 1.84 18 2.05
118 0.269 0.909 0.631- 41 1.79 24 1.94
119 0.083 0.776 0.632- 17 1.81 16 1.90
120 0.240 0.739 0.216- 47 1.84 10 2.05
121 0.434 0.263 0.576- 32 1.85 25 2.01 30 2.06
122 0.595 0.239 0.275- 26 1.84 55 2.05 53 2.05
123 0.407 0.094 0.275- 42 1.84 31 2.05 29 2.05
124 0.570 0.070 0.576- 48 1.85 49 2.02 46 2.04
125 0.435 0.267 0.455- 27 1.94 28 1.98 30 2.01
126 0.595 0.239 0.394- 28 1.84 53 2.05 51 2.16
127 0.407 0.094 0.394- 44 1.84 29 2.05 27 2.19
128 0.568 0.067 0.454- 51 1.92 44 1.98 46 2.02
129 0.429 0.261 0.335- 29 1.84 28 2.05 26 2.05
130 0.603 0.234 0.514- 51 1.86 30 1.97 49 2.20
131 0.401 0.100 0.515- 27 1.86 46 1.97 25 2.22
132 0.574 0.072 0.335- 53 1.84 44 2.05 42 2.05
133 0.429 0.261 0.216- 31 1.84 26 2.05
134 0.608 0.251 0.631- 49 1.80 32 1.95
135 0.398 0.087 0.635- 25 1.81 48 1.89
136 0.574 0.072 0.216- 55 1.84 42 2.05
137 0.432 0.598 0.575- 40 1.87 33 2.00 38 2.03
138 0.595 0.572 0.275- 34 1.84 63 2.05 61 2.05
139 0.407 0.427 0.275- 26 1.84 39 2.05 37 2.05
140 0.564 0.400 0.575- 30 1.91 57 1.99 32 2.08
141 0.435 0.600 0.455- 35 1.94 38 1.99 36 1.99
142 0.595 0.572 0.394- 36 1.84 61 2.05 59 2.16
143 0.407 0.427 0.394- 28 1.84 37 2.05 35 2.19
144 0.567 0.399 0.455- 30 1.92 28 1.99 59 2.02
145 0.429 0.594 0.335- 37 1.84 36 2.05 34 2.05
146 0.602 0.565 0.514- 59 1.87 38 1.97 57 2.18
147 0.399 0.433 0.515- 35 1.86 30 1.97 33 2.25
148 0.574 0.406 0.335- 61 1.84 28 2.05 26 2.05
149 0.429 0.594 0.216- 39 1.84 34 2.05
150 0.603 0.574 0.635- 57 1.84 40 1.94
151 0.406 0.433 0.636- 33 1.82 32 1.88
152 0.574 0.406 0.216- 63 1.84 26 2.05
153 0.438 0.935 0.573- 46 1.88 41 1.98 48 2.11
154 0.595 0.906 0.275- 42 1.84 71 2.05 69 2.05
155 0.407 0.761 0.275- 34 1.84 47 2.05 45 2.05
156 0.565 0.728 0.576- 38 1.93 65 1.97 40 2.03
157 0.436 0.934 0.455- 46 1.95 43 1.96 44 1.98
158 0.595 0.906 0.394- 44 1.84 69 2.05 67 2.19
159 0.407 0.761 0.394- 36 1.84 45 2.05 43 2.15
160 0.567 0.732 0.455- 38 1.93 36 1.98 67 2.00
161 0.429 0.927 0.335- 45 1.84 44 2.05 42 2.05
162 0.601 0.899 0.514- 67 1.86 46 1.97 65 2.21
163 0.401 0.767 0.513- 43 1.86 38 1.96 41 2.21
164 0.574 0.739 0.335- 69 1.84 36 2.05 34 2.05
165 0.429 0.927 0.216- 47 1.84 42 2.05
166 0.588 0.896 0.634- 65 1.80 48 1.91
167 0.411 0.770 0.632- 41 1.81 40 1.90
168 0.574 0.739 0.216- 71 1.84 34 2.05
169 0.772 0.270 0.574- 49 1.96 54 1.96 56 1.98
170 0.929 0.239 0.275- 50 1.84 7 2.05 5 2.05
171 0.740 0.094 0.275- 66 1.84 55 2.05 53 2.05
172 0.899 0.062 0.574- 70 1.91 1 1.96 72 2.06
173 0.769 0.268 0.455- 54 1.91 52 1.97 51 2.02
174 0.929 0.239 0.394- 52 1.84 5 2.05 3 2.16
175 0.740 0.094 0.394- 68 1.84 53 2.05 51 2.17
176 0.900 0.065 0.455- 70 1.92 68 1.98 3 2.02
177 0.762 0.261 0.335- 53 1.84 52 2.05 50 2.05
178 0.935 0.232 0.513- 3 1.86 54 1.96 1 2.18
179 0.734 0.101 0.514- 51 1.86 70 1.96 49 2.21
180 0.907 0.072 0.335- 5 1.84 68 2.05 66 2.05
181 0.762 0.261 0.216- 55 1.84 50 2.05
182 0.919 0.225 0.631- 1 1.80 56 1.93
183 0.745 0.105 0.634- 49 1.81 72 1.89
184 0.907 0.072 0.216- 7 1.84 66 2.05
185 0.769 0.599 0.574- 62 1.87 57 1.99 64 2.20
186 0.929 0.572 0.275- 58 1.84 15 2.05 13 2.05
187 0.740 0.427 0.275- 50 1.84 63 2.05 61 2.05
188 0.905 0.398 0.574- 56 1.85 9 1.98 54 2.03
189 0.768 0.600 0.455- 59 1.92 60 1.99 62 2.04
190 0.929 0.572 0.394- 60 1.84 13 2.05 11 2.15
191 0.740 0.427 0.394- 52 1.84 61 2.05 59 2.15
192 0.901 0.400 0.454- 54 1.93 52 1.98 11 2.00
193 0.762 0.594 0.335- 61 1.84 60 2.05 58 2.05
194 0.935 0.567 0.514- 11 1.85 62 1.97 9 2.20
195 0.735 0.434 0.514- 59 1.86 54 1.98 57 2.18
196 0.907 0.406 0.335- 13 1.84 52 2.05 50 2.05
197 0.762 0.594 0.216- 63 1.84 58 2.05
198 0.923 0.562 0.632- 9 1.81 64 1.93
199 0.734 0.425 0.633- 57 1.81 56 1.88
200 0.907 0.406 0.216- 15 1.84 50 2.05
201 0.763 0.933 0.576- 72 1.85 65 2.01 70 2.06
202 0.929 0.906 0.275- 66 1.84 23 2.05 21 2.05
203 0.740 0.761 0.275- 58 1.84 71 2.05 69 2.05
204 0.902 0.732 0.577- 62 1.95 17 1.98 64 2.00
205 0.768 0.933 0.454- 67 1.94 68 1.98 70 1.99
206 0.929 0.906 0.394- 68 1.84 21 2.05 19 2.16
207 0.740 0.761 0.394- 60 1.84 69 2.05 67 2.17
208 0.901 0.733 0.454- 19 1.92 60 1.98 62 2.09
209 0.762 0.927 0.335- 69 1.84 68 2.05 66 2.05
210 0.933 0.898 0.515- 19 1.87 70 1.98 17 2.18
211 0.733 0.766 0.515- 67 1.86 62 1.96 65 2.25
212 0.907 0.739 0.335- 21 1.84 60 2.05 58 2.05
213 0.762 0.927 0.216- 71 1.84 66 2.05
214 0.936 0.912 0.633- 17 1.80 72 1.91
215 0.738 0.762 0.634- 65 1.82 64 1.88
216 0.907 0.739 0.216- 23 1.84 58 2.05
217 0.464 0.637 0.707- 227 1.76 40 1.87
218 0.106 0.300 0.701- 242 0.98 8 1.84
219 0.109 0.637 0.702- 243 0.98 16 1.88
220 0.146 0.971 0.706- 244 0.97 24 1.84
221 0.467 0.272 0.700- 245 0.98 32 1.83
222 0.558 0.055 0.700- 246 0.98 48 1.85
223 0.879 0.354 0.704- 247 0.98 56 1.88
224 0.914 0.716 0.697- 248 1.00 64 1.81
225 0.787 0.957 0.703- 249 0.98 72 1.85
226 0.724 0.612 0.707- 241 1.01 231 1.43 64 2.41
227 0.428 0.651 0.775- 217 1.76 230 1.87 228 1.87 229 1.88
228 0.357 0.542 0.796- 233 1.09 232 1.10 234 1.10 227 1.87
229 0.532 0.667 0.824- 235 1.09 236 1.09 237 1.11 227 1.88
230 0.353 0.763 0.777- 239 1.09 240 1.10 238 1.10 227 1.87
231 0.749 0.548 0.750- 250 1.08 252 1.10 251 1.10 226 1.43
232 0.298 0.531 0.767- 228 1.10
233 0.400 0.475 0.796- 228 1.09
234 0.325 0.549 0.836- 228 1.10
235 0.575 0.601 0.827- 229 1.09
236 0.577 0.727 0.811- 229 1.09
237 0.505 0.685 0.865- 229 1.11
238 0.323 0.775 0.818- 230 1.10
239 0.395 0.826 0.765- 230 1.09
240 0.293 0.756 0.749- 230 1.10
241 0.663 0.595 0.686- 226 1.01
242 0.047 0.335 0.710- 218 0.98
243 0.118 0.571 0.715- 219 0.98
244 0.191 0.930 0.726- 220 0.97
245 0.495 0.210 0.711- 221 0.98
246 0.621 0.033 0.712- 222 0.98
247 0.888 0.294 0.725- 223 0.98
248 0.981 0.694 0.704- 224 1.00
249 0.817 0.901 0.720- 225 0.98
250 0.716 0.478 0.745- 231 1.08
251 0.828 0.540 0.749- 231 1.10
252 0.729 0.584 0.788- 231 1.10
LATTYP: Found a simple tetragonal cell.
ALAT = 13.8353400000
C/A-ratio = 1.7901952536
Lattice vectors:
A1 = ( 13.8353400000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 13.8353400000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 24.7679600000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4740.9995
direct lattice vectors reciprocal lattice vectors
13.835340000 0.000000000 0.000000000 0.072278672 0.000000000 0.000000000
0.000000000 13.835340000 0.000000000 0.000000000 0.072278672 0.000000000
0.000000000 0.000000000 24.767960000 0.000000000 0.000000000 0.040374742
length of vectors
13.835340000 13.835340000 24.767960000 0.072278672 0.072278672 0.040374742
position of ions in fractional coordinates (direct lattice)
0.996660860 0.162587970 0.584052640
0.167838670 0.333146380 0.275390680
0.003435520 0.167382250 0.459342920
0.167838670 0.333146380 0.394172770
0.001172000 0.166479710 0.334781730
0.169813560 0.336507160 0.514662970
0.001172000 0.166479710 0.215999640
0.158792430 0.319907380 0.633820530
0.002244140 0.500832100 0.585183250
0.167838670 0.666479710 0.275390680
0.002674460 0.502853030 0.459970810
0.167838670 0.666479710 0.394172770
0.001172000 0.499813050 0.334781730
0.172604020 0.672949480 0.514260860
0.001172000 0.499813050 0.215999640
0.158598940 0.661605990 0.632345790
0.999776480 0.835803840 0.586501140
0.167838670 0.999813050 0.275390680
0.998548530 0.831513690 0.460186560
0.167838670 0.999813050 0.394172770
0.001172000 0.833146380 0.334781730
0.169201280 0.000464560 0.513114780
0.001172000 0.833146380 0.215999640
0.159192280 0.995666500 0.633569300
0.332023120 0.162101590 0.587962920
0.501172000 0.333146380 0.275390680
0.335576950 0.168636840 0.461130670
0.501172000 0.333146380 0.394172770
0.334505330 0.166479710 0.334781730
0.504069100 0.336713960 0.514674140
0.334505330 0.166479710 0.215999640
0.488769450 0.325687130 0.634146800
0.330028980 0.498611680 0.588323860
0.501172000 0.666479710 0.275390680
0.335188860 0.501381750 0.461208070
0.501172000 0.666479710 0.394172770
0.334505330 0.499813050 0.334781730
0.502908170 0.667764110 0.514315300
0.334505330 0.499813050 0.215999640
0.490680320 0.657973350 0.634258200
0.336530600 0.836174980 0.584880070
0.501172000 0.999813050 0.275390680
0.336329000 0.834076200 0.459468810
0.501172000 0.999813050 0.394172770
0.334505330 0.833146380 0.334781730
0.499776330 0.998241040 0.515307980
0.334505330 0.833146380 0.215999640
0.510983770 0.011209720 0.634342580
0.672391070 0.172141210 0.585823170
0.834505330 0.333146380 0.275390680
0.665474170 0.164949840 0.460069530
0.834505330 0.333146380 0.394172770
0.667838670 0.166479710 0.334781730
0.835135900 0.332598520 0.511817620
0.667838670 0.166479710 0.215999640
0.840969980 0.341017180 0.631530500
0.667599220 0.498586830 0.585079720
0.834505330 0.666479710 0.275390680
0.670656320 0.501790280 0.459736110
0.834505330 0.666479710 0.394172770
0.667838670 0.499813050 0.334781730
0.833135030 0.665594710 0.519449140
0.667838670 0.499813050 0.215999640
0.839951940 0.673205720 0.642327800
0.662320700 0.830300800 0.587660540
0.834505330 0.999813050 0.275390680
0.669419270 0.833556290 0.460807790
0.834505330 0.999813050 0.394172770
0.667838670 0.833146380 0.334781730
0.835011660 0.001734370 0.513880210
0.667838670 0.833146380 0.215999640
0.823216920 0.992384650 0.633641530
0.096681270 0.267053850 0.574432430
0.261872000 0.239113050 0.275390680
0.073805330 0.093846380 0.275390680
0.231437850 0.065471640 0.575675920
0.101858990 0.267267430 0.454948470
0.261872000 0.239113050 0.394172770
0.073805330 0.093846380 0.394172770
0.234333780 0.066450880 0.454463340
0.095205330 0.260513050 0.334781730
0.267053510 0.232291360 0.515003340
0.066944530 0.100100920 0.513441460
0.240472000 0.072446380 0.334781730
0.095205330 0.260513050 0.215999640
0.264843070 0.237476340 0.635275740
0.071691360 0.099194460 0.632503050
0.240472000 0.072446380 0.215999640
0.098417420 0.605509820 0.573881260
0.261872000 0.572446380 0.275390680
0.073805330 0.427179710 0.275390680
0.231702040 0.397811390 0.576351890
0.102633120 0.601505450 0.454590240
0.261872000 0.572446380 0.394172770
0.073805330 0.427179710 0.394172770
0.233745910 0.399049020 0.455067720
0.095205330 0.593846380 0.334781730
0.267229010 0.565810240 0.514811590
0.068209150 0.435240680 0.513717480
0.240472000 0.405779710 0.334781730
0.095205330 0.593846380 0.215999640
0.264993570 0.574671940 0.635319670
0.081134810 0.439922060 0.631748230
0.240472000 0.405779710 0.215999640
0.100307680 0.935025990 0.573037060
0.261872000 0.905779710 0.275390680
0.073805330 0.760513050 0.275390680
0.235651850 0.732839470 0.574569360
0.101886880 0.934361940 0.454734270
0.261872000 0.905779710 0.394172770
0.073805330 0.760513050 0.394172770
0.234872680 0.733731240 0.454296030
0.095205330 0.927179710 0.334781730
0.269598850 0.900131460 0.513596870
0.068142350 0.768197410 0.513706910
0.240472000 0.739113050 0.334781730
0.095205330 0.927179710 0.215999640
0.269205370 0.908538640 0.631362080
0.083262310 0.776208700 0.632157080
0.240472000 0.739113050 0.215999640
0.433871400 0.263052200 0.575652670
0.595205330 0.239113050 0.275390680
0.407138670 0.093846380 0.275390680
0.569855500 0.069608710 0.575812330
0.434572200 0.267084540 0.454692610
0.595205330 0.239113050 0.394172770
0.407138670 0.093846380 0.394172770
0.567746390 0.066565450 0.454255710
0.428538670 0.260513050 0.334781730
0.602651590 0.234137690 0.513990800
0.400570230 0.100425360 0.514775240
0.573805330 0.072446380 0.334781730
0.428538670 0.260513050 0.215999640
0.608079220 0.251093340 0.630857740
0.397669900 0.086905360 0.635069470
0.573805330 0.072446380 0.215999640
0.432432540 0.598103390 0.574986970
0.595205330 0.572446380 0.275390680
0.407138670 0.427179710 0.275390680
0.563779080 0.400397950 0.574568250
0.434885630 0.599738070 0.454839780
0.595205330 0.572446380 0.394172770
0.407138670 0.427179710 0.394172770
0.566795750 0.399255510 0.455146170
0.428538670 0.593846380 0.334781730
0.601529240 0.564953250 0.514325700
0.398753810 0.432539040 0.514965500
0.573805330 0.405779710 0.334781730
0.428538670 0.593846380 0.215999640
0.602697360 0.573859390 0.634513700
0.405929710 0.433091910 0.635865170
0.573805330 0.405779710 0.215999640
0.437510210 0.935441650 0.572961190
0.595205330 0.905779710 0.275390680
0.407138670 0.760513050 0.275390680
0.564684420 0.728475320 0.575643670
0.435749500 0.934423000 0.454981080
0.595205330 0.905779710 0.394172770
0.407138670 0.760513050 0.394172770
0.567105830 0.731734260 0.455129970
0.428538670 0.927179710 0.334781730
0.601459620 0.898744390 0.514384350
0.401350570 0.766815590 0.513160650
0.573805330 0.739113050 0.334781730
0.428538670 0.927179710 0.215999640
0.587825760 0.896321090 0.634398550
0.411284510 0.769618290 0.632163440
0.573805330 0.739113050 0.215999640
0.772269160 0.270116090 0.573781880
0.928538670 0.239113050 0.275390680
0.740472000 0.093846380 0.275390680
0.898886290 0.062060470 0.573513580
0.768867560 0.267592050 0.454571740
0.928538670 0.239113050 0.394172770
0.740472000 0.093846380 0.394172770
0.900133180 0.064901590 0.455019040
0.761872000 0.260513050 0.334781730
0.934520320 0.231535240 0.513117840
0.734277140 0.101198030 0.513913490
0.907138670 0.072446380 0.334781730
0.761872000 0.260513050 0.215999640
0.918768520 0.225249690 0.630529380
0.745299180 0.105004050 0.633549740
0.907138670 0.072446380 0.215999640
0.769036290 0.598842060 0.574477910
0.928538670 0.572446380 0.275390680
0.740472000 0.427179710 0.275390680
0.905435760 0.397741270 0.574120170
0.768237360 0.600257010 0.454943820
0.928538670 0.572446380 0.394172770
0.740472000 0.427179710 0.394172770
0.901317800 0.399802400 0.454201730
0.761872000 0.593846380 0.334781730
0.935230500 0.567163630 0.513561820
0.734524020 0.433892780 0.514127590
0.907138670 0.405779710 0.334781730
0.761872000 0.593846380 0.215999640
0.923077590 0.562386670 0.632365450
0.733966970 0.425011260 0.632553440
0.907138670 0.405779710 0.215999640
0.762675500 0.932950390 0.575682710
0.928538670 0.905779710 0.275390680
0.740472000 0.760513050 0.275390680
0.901934900 0.732344720 0.577294930
0.767655340 0.933035100 0.454311700
0.928538670 0.905779710 0.394172770
0.740472000 0.760513050 0.394172770
0.900797680 0.733119810 0.454336370
0.761872000 0.927179710 0.334781730
0.933259520 0.898158900 0.514621630
0.733493530 0.765713510 0.514612940
0.907138670 0.739113050 0.334781730
0.761872000 0.927179710 0.215999640
0.935605090 0.911880380 0.633409000
0.737696620 0.761902680 0.633904640
0.907138670 0.739113050 0.215999640
0.464298390 0.637030250 0.707313580
0.105971750 0.299972080 0.700911030
0.108920480 0.636669960 0.701740190
0.146185460 0.970957440 0.706147080
0.466874460 0.271991300 0.700475300
0.558108930 0.055386940 0.699562370
0.879148870 0.353538360 0.704047960
0.913950390 0.716127510 0.697480200
0.786538860 0.957177290 0.702571430
0.724072520 0.612000430 0.706703080
0.428434860 0.650520490 0.775165010
0.357190340 0.541597490 0.795676530
0.531668000 0.667139880 0.823815030
0.353418840 0.762681180 0.777062500
0.748847330 0.548357150 0.750180760
0.297534700 0.530829820 0.767222960
0.400461970 0.475446850 0.795679880
0.325294910 0.548954960 0.836231920
0.574819020 0.601393190 0.827374840
0.577479020 0.727142330 0.810764770
0.504801890 0.684619520 0.864724760
0.323257170 0.775274300 0.817594450
0.395427000 0.826351820 0.765371520
0.292626300 0.755555100 0.748982580
0.663418890 0.595080810 0.685971920
0.046604040 0.334831120 0.710451160
0.118156820 0.570843400 0.715357680
0.191132400 0.929656680 0.725662430
0.495299610 0.210012260 0.711405120
0.621323900 0.032817250 0.712173550
0.888055090 0.293836490 0.724539050
0.981230900 0.693869130 0.704476170
0.817061600 0.901283000 0.719541650
0.716465780 0.477719490 0.745457020
0.827802140 0.540391050 0.749363780
0.729486690 0.583711470 0.788302180
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
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120 120
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126 126
127 127
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142 142
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144 144
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148 148
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153 153
154 154
155 155
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162 162
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180 180
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183 183
184 184
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236 236
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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)
0.99666086 0.16258797 0.58405264
0.16783867 0.33314638 0.27539068
0.00343552 0.16738225 0.45934292
0.16783867 0.33314638 0.39417277
0.00117200 0.16647971 0.33478173
0.16981356 0.33650716 0.51466297
0.00117200 0.16647971 0.21599964
0.15879243 0.31990738 0.63382053
0.00224414 0.50083210 0.58518325
0.16783867 0.66647971 0.27539068
0.00267446 0.50285303 0.45997081
0.16783867 0.66647971 0.39417277
0.00117200 0.49981305 0.33478173
0.17260402 0.67294948 0.51426086
0.00117200 0.49981305 0.21599964
0.15859894 0.66160599 0.63234579
0.99977648 0.83580384 0.58650114
0.16783867 0.99981305 0.27539068
0.99854853 0.83151369 0.46018656
0.16783867 0.99981305 0.39417277
0.00117200 0.83314638 0.33478173
0.16920128 0.00046456 0.51311478
0.00117200 0.83314638 0.21599964
0.15919228 0.99566650 0.63356930
0.33202312 0.16210159 0.58796292
0.50117200 0.33314638 0.27539068
0.33557695 0.16863684 0.46113067
0.50117200 0.33314638 0.39417277
0.33450533 0.16647971 0.33478173
0.50406910 0.33671396 0.51467414
0.33450533 0.16647971 0.21599964
0.48876945 0.32568713 0.63414680
0.33002898 0.49861168 0.58832386
0.50117200 0.66647971 0.27539068
0.33518886 0.50138175 0.46120807
0.50117200 0.66647971 0.39417277
0.33450533 0.49981305 0.33478173
0.50290817 0.66776411 0.51431530
0.33450533 0.49981305 0.21599964
0.49068032 0.65797335 0.63425820
0.33653060 0.83617498 0.58488007
0.50117200 0.99981305 0.27539068
0.33632900 0.83407620 0.45946881
0.50117200 0.99981305 0.39417277
0.33450533 0.83314638 0.33478173
0.49977633 0.99824104 0.51530798
0.33450533 0.83314638 0.21599964
0.51098377 0.01120972 0.63434258
0.67239107 0.17214121 0.58582317
0.83450533 0.33314638 0.27539068
0.66547417 0.16494984 0.46006953
0.83450533 0.33314638 0.39417277
0.66783867 0.16647971 0.33478173
0.83513590 0.33259852 0.51181762
0.66783867 0.16647971 0.21599964
0.84096998 0.34101718 0.63153050
0.66759922 0.49858683 0.58507972
0.83450533 0.66647971 0.27539068
0.67065632 0.50179028 0.45973611
0.83450533 0.66647971 0.39417277
0.66783867 0.49981305 0.33478173
0.83313503 0.66559471 0.51944914
0.66783867 0.49981305 0.21599964
0.83995194 0.67320572 0.64232780
0.66232070 0.83030080 0.58766054
0.83450533 0.99981305 0.27539068
0.66941927 0.83355629 0.46080779
0.83450533 0.99981305 0.39417277
0.66783867 0.83314638 0.33478173
0.83501166 0.00173437 0.51388021
0.66783867 0.83314638 0.21599964
0.82321692 0.99238465 0.63364153
0.09668127 0.26705385 0.57443243
0.26187200 0.23911305 0.27539068
0.07380533 0.09384638 0.27539068
0.23143785 0.06547164 0.57567592
0.10185899 0.26726743 0.45494847
0.26187200 0.23911305 0.39417277
0.07380533 0.09384638 0.39417277
0.23433378 0.06645088 0.45446334
0.09520533 0.26051305 0.33478173
0.26705351 0.23229136 0.51500334
0.06694453 0.10010092 0.51344146
0.24047200 0.07244638 0.33478173
0.09520533 0.26051305 0.21599964
0.26484307 0.23747634 0.63527574
0.07169136 0.09919446 0.63250305
0.24047200 0.07244638 0.21599964
0.09841742 0.60550982 0.57388126
0.26187200 0.57244638 0.27539068
0.07380533 0.42717971 0.27539068
0.23170204 0.39781139 0.57635189
0.10263312 0.60150545 0.45459024
0.26187200 0.57244638 0.39417277
0.07380533 0.42717971 0.39417277
0.23374591 0.39904902 0.45506772
0.09520533 0.59384638 0.33478173
0.26722901 0.56581024 0.51481159
0.06820915 0.43524068 0.51371748
0.24047200 0.40577971 0.33478173
0.09520533 0.59384638 0.21599964
0.26499357 0.57467194 0.63531967
0.08113481 0.43992206 0.63174823
0.24047200 0.40577971 0.21599964
0.10030768 0.93502599 0.57303706
0.26187200 0.90577971 0.27539068
0.07380533 0.76051305 0.27539068
0.23565185 0.73283947 0.57456936
0.10188688 0.93436194 0.45473427
0.26187200 0.90577971 0.39417277
0.07380533 0.76051305 0.39417277
0.23487268 0.73373124 0.45429603
0.09520533 0.92717971 0.33478173
0.26959885 0.90013146 0.51359687
0.06814235 0.76819741 0.51370691
0.24047200 0.73911305 0.33478173
0.09520533 0.92717971 0.21599964
0.26920537 0.90853864 0.63136208
0.08326231 0.77620870 0.63215708
0.24047200 0.73911305 0.21599964
0.43387140 0.26305220 0.57565267
0.59520533 0.23911305 0.27539068
0.40713867 0.09384638 0.27539068
0.56985550 0.06960871 0.57581233
0.43457220 0.26708454 0.45469261
0.59520533 0.23911305 0.39417277
0.40713867 0.09384638 0.39417277
0.56774639 0.06656545 0.45425571
0.42853867 0.26051305 0.33478173
0.60265159 0.23413769 0.51399080
0.40057023 0.10042536 0.51477524
0.57380533 0.07244638 0.33478173
0.42853867 0.26051305 0.21599964
0.60807922 0.25109334 0.63085774
0.39766990 0.08690536 0.63506947
0.57380533 0.07244638 0.21599964
0.43243254 0.59810339 0.57498697
0.59520533 0.57244638 0.27539068
0.40713867 0.42717971 0.27539068
0.56377908 0.40039795 0.57456825
0.43488563 0.59973807 0.45483978
0.59520533 0.57244638 0.39417277
0.40713867 0.42717971 0.39417277
0.56679575 0.39925551 0.45514617
0.42853867 0.59384638 0.33478173
0.60152924 0.56495325 0.51432570
0.39875381 0.43253904 0.51496550
0.57380533 0.40577971 0.33478173
0.42853867 0.59384638 0.21599964
0.60269736 0.57385939 0.63451370
0.40592971 0.43309191 0.63586517
0.57380533 0.40577971 0.21599964
0.43751021 0.93544165 0.57296119
0.59520533 0.90577971 0.27539068
0.40713867 0.76051305 0.27539068
0.56468442 0.72847532 0.57564367
0.43574950 0.93442300 0.45498108
0.59520533 0.90577971 0.39417277
0.40713867 0.76051305 0.39417277
0.56710583 0.73173426 0.45512997
0.42853867 0.92717971 0.33478173
0.60145962 0.89874439 0.51438435
0.40135057 0.76681559 0.51316065
0.57380533 0.73911305 0.33478173
0.42853867 0.92717971 0.21599964
0.58782576 0.89632109 0.63439855
0.41128451 0.76961829 0.63216344
0.57380533 0.73911305 0.21599964
0.77226916 0.27011609 0.57378188
0.92853867 0.23911305 0.27539068
0.74047200 0.09384638 0.27539068
0.89888629 0.06206047 0.57351358
0.76886756 0.26759205 0.45457174
0.92853867 0.23911305 0.39417277
0.74047200 0.09384638 0.39417277
0.90013318 0.06490159 0.45501904
0.76187200 0.26051305 0.33478173
0.93452032 0.23153524 0.51311784
0.73427714 0.10119803 0.51391349
0.90713867 0.07244638 0.33478173
0.76187200 0.26051305 0.21599964
0.91876852 0.22524969 0.63052938
0.74529918 0.10500405 0.63354974
0.90713867 0.07244638 0.21599964
0.76903629 0.59884206 0.57447791
0.92853867 0.57244638 0.27539068
0.74047200 0.42717971 0.27539068
0.90543576 0.39774127 0.57412017
0.76823736 0.60025701 0.45494382
0.92853867 0.57244638 0.39417277
0.74047200 0.42717971 0.39417277
0.90131780 0.39980240 0.45420173
0.76187200 0.59384638 0.33478173
0.93523050 0.56716363 0.51356182
0.73452402 0.43389278 0.51412759
0.90713867 0.40577971 0.33478173
0.76187200 0.59384638 0.21599964
0.92307759 0.56238667 0.63236545
0.73396697 0.42501126 0.63255344
0.90713867 0.40577971 0.21599964
0.76267550 0.93295039 0.57568271
0.92853867 0.90577971 0.27539068
0.74047200 0.76051305 0.27539068
0.90193490 0.73234472 0.57729493
0.76765534 0.93303510 0.45431170
0.92853867 0.90577971 0.39417277
0.74047200 0.76051305 0.39417277
0.90079768 0.73311981 0.45433637
0.76187200 0.92717971 0.33478173
0.93325952 0.89815890 0.51462163
0.73349353 0.76571351 0.51461294
0.90713867 0.73911305 0.33478173
0.76187200 0.92717971 0.21599964
0.93560509 0.91188038 0.63340900
0.73769662 0.76190268 0.63390464
0.90713867 0.73911305 0.21599964
0.46429839 0.63703025 0.70731358
0.10597175 0.29997208 0.70091103
0.10892048 0.63666996 0.70174019
0.14618546 0.97095744 0.70614708
0.46687446 0.27199130 0.70047530
0.55810893 0.05538694 0.69956237
0.87914887 0.35353836 0.70404796
0.91395039 0.71612751 0.69748020
0.78653886 0.95717729 0.70257143
0.72407252 0.61200043 0.70670308
0.42843486 0.65052049 0.77516501
0.35719034 0.54159749 0.79567653
0.53166800 0.66713988 0.82381503
0.35341884 0.76268118 0.77706250
0.74884733 0.54835715 0.75018076
0.29753470 0.53082982 0.76722296
0.40046197 0.47544685 0.79567988
0.32529491 0.54895496 0.83623192
0.57481902 0.60139319 0.82737484
0.57747902 0.72714233 0.81076477
0.50480189 0.68461952 0.86472476
0.32325717 0.77527430 0.81759445
0.39542700 0.82635182 0.76537152
0.29262630 0.75555510 0.74898258
0.66341889 0.59508081 0.68597192
0.04660404 0.33483112 0.71045116
0.11815682 0.57084340 0.71535768
0.19113240 0.92965668 0.72566243
0.49529961 0.21001226 0.71140512
0.62132390 0.03281725 0.71217355
0.88805509 0.29383649 0.72453905
0.98123090 0.69386913 0.70447617
0.81706160 0.90128300 0.71954165
0.71646578 0.47771949 0.74545702
0.82780214 0.54039105 0.74936378
0.72948669 0.58371147 0.78830218
position of ions in cartesian coordinates (Angst):
13.78914186 2.24945984 14.46579243
2.32210506 4.60919344 6.82086535
0.04753159 2.31579034 11.37698707
2.32210506 4.60919344 9.76285540
0.01621502 2.30330339 8.29186050
2.34942834 4.65569097 12.74715185
0.01621502 2.30330339 5.34987044
2.19694726 4.42602737 15.69844153
0.03104844 6.92918239 14.49379533
2.32210506 9.22097339 6.82086535
0.03700206 6.95714264 11.39253862
2.32210506 9.22097339 9.76285540
0.01621502 6.91508348 8.29186050
2.38803530 9.31048486 12.73719241
0.01621502 6.91508348 5.34987044
2.19427026 9.15354382 15.66191523
13.83224752 11.56363030 14.52643678
2.32210506 13.83275348 6.82086535
13.81525842 11.50427462 11.39788231
2.32210506 13.83275348 9.76285540
0.01621502 11.52686344 8.29186050
2.34095724 0.00642735 12.70880635
0.01621502 11.52686344 5.34987044
2.20247932 13.77538455 15.69221908
4.59365275 2.24273061 14.56264208
6.93388502 4.60919344 6.82086535
4.64282120 2.33314802 11.42126599
6.93388502 4.60919344 9.76285540
4.62799497 2.30330339 8.29186050
6.97396738 4.65855212 12.74742851
4.62799497 2.30330339 5.34987044
6.76229152 4.50599218 15.70652258
4.56606315 6.89846212 14.57158183
6.93388502 9.22097339 6.82086535
4.63745184 6.93678698 11.42318303
6.93388502 9.22097339 9.76285540
4.62799497 6.91508348 8.29186050
6.95790552 9.23874350 12.73854078
4.62799497 6.91508348 5.34987044
6.78872906 9.10328501 15.70928173
4.65601527 11.56876515 14.48628618
6.93388502 13.83275348 6.82086535
4.65322607 11.53972781 11.38010511
6.93388502 13.83275348 9.76285540
4.62799497 11.52686344 8.29186050
6.91457545 13.81100419 12.76312744
4.62799497 11.52686344 5.34987044
7.06963419 0.15509029 15.71137165
9.30275907 2.38163217 14.50964484
11.54566497 4.60919344 6.82086535
9.20706140 2.28213712 11.39498372
11.54566497 4.60919344 9.76285540
9.23977506 2.30330339 8.29186050
11.55438912 4.60161361 12.67667834
9.23977506 2.30330339 5.34987044
11.63510560 4.71808863 15.64172216
9.23646219 6.89811831 14.49123110
11.54566497 9.22097339 6.82086535
9.27875821 6.94243913 11.38672558
11.54566497 9.22097339 9.76285540
9.23977506 6.91508348 8.29186050
11.52670641 9.20872912 12.86569552
9.23977506 6.91508348 5.34987044
11.62102067 9.31403003 15.90914926
9.16343207 11.48749387 14.55515275
11.54566497 13.83275348 6.82086535
9.26164320 11.53253468 11.41326891
11.54566497 13.83275348 9.76285540
9.23977506 11.52686344 8.29186050
11.55267022 0.02399560 12.72776449
9.23977506 11.52686344 5.34987044
11.38948598 13.72997904 15.69400807
1.33761824 3.69478081 14.22751945
3.62308816 3.30821035 6.82086535
1.02112183 1.29839658 6.82086535
3.20202134 0.90582240 14.25831816
1.40925376 3.69773576 11.26814551
3.62308816 3.30821035 9.76285540
1.02112183 1.29839658 9.76285540
3.24208752 0.91937052 11.25612983
1.31719811 3.60428662 8.29186050
3.69477611 3.21382994 12.75558212
0.92620033 1.38493026 12.71689754
3.32701188 1.00232030 8.29186050
1.31719811 3.60428662 5.34987044
3.66419392 3.28556591 15.73448412
0.99187434 1.37238908 15.66581024
3.32701188 1.00232030 5.34987044
1.36163847 8.37743423 14.21386809
3.62308816 7.91999030 6.82086535
1.02112183 5.91017653 6.82086535
3.20567650 5.50385584 14.27506056
1.41996411 8.32203241 11.25927288
3.62308816 7.91999030 9.76285540
1.02112183 5.91017653 9.76285540
3.23395414 5.52097887 11.27109909
1.31719811 8.21606658 8.29186050
3.69720421 7.82817705 12.75083287
0.94369678 6.02170279 12.72373400
3.32701188 5.61410025 8.29186050
1.31719811 8.21606658 5.34987044
3.66627614 7.95078168 15.73557217
1.12252768 6.08647127 15.64711489
3.32701188 5.61410025 5.34987044
1.38779086 12.93640248 14.19295898
3.62308816 12.53177025 6.82086535
1.02112183 10.52195662 6.82086535
3.26032347 10.13908323 14.23091093
1.40963963 12.92721512 11.26284021
3.62308816 12.53177025 9.76285540
1.02112183 10.52195662 9.76285540
3.24954338 10.15142117 11.25198590
1.31719811 12.82784653 8.29186050
3.72999175 12.45362479 12.72074673
0.94277258 10.62827235 12.72347220
3.32701188 10.22588035 8.29186050
1.31719811 12.82784653 5.34987044
3.72454782 12.56994099 15.63755074
1.15196237 10.73911128 15.65724127
3.32701188 10.22588035 5.34987044
6.00275834 3.63941662 14.25774230
8.23486811 3.30821035 6.82086535
5.63290193 1.29839658 6.82086535
7.88414459 0.96306017 14.26169676
6.01245414 3.69520542 11.26180838
8.23486811 3.30821035 9.76285540
5.63290193 1.29839658 9.76285540
7.85496434 0.92095563 11.25098726
5.92897820 3.60428662 8.29186050
8.33788965 3.23937455 12.73050357
5.54202533 1.38941900 12.74993255
7.93879183 1.00232030 8.29186050
5.92897820 3.60428662 5.34987044
8.41298276 3.47396173 15.62505927
5.50189827 1.20236520 15.72937523
7.93879183 1.00232030 5.34987044
5.98285122 8.27496376 14.24125427
8.23486811 7.91999030 6.82086535
5.63290193 5.91017653 6.82086535
7.80007526 5.53964177 14.23088343
6.01679055 8.29758011 11.26545348
8.23486811 7.91999030 9.76285540
5.63290193 5.91017653 9.76285540
7.84181191 5.52383573 11.27304213
5.92897820 8.21606658 8.29186050
8.32236156 7.81632030 12.73879836
5.51689454 5.98432468 12.75464491
7.93879183 5.61410025 8.29186050
5.92897820 8.21606658 5.34987044
8.33852289 7.93953977 15.71560994
5.61617555 5.99197383 15.74908310
7.93879183 5.61410025 5.34987044
6.05310251 12.94215328 14.19107984
8.23486811 12.53177025 6.82086535
5.63290193 10.52195662 6.82086535
7.81260094 10.07870373 14.25751939
6.02874249 12.92805991 11.26895319
8.23486811 12.53177025 9.76285540
5.63290193 10.52195662 9.76285540
7.84610197 10.12379228 11.27264089
5.92897820 12.82784653 8.29186050
8.32139834 12.43443421 12.74025101
5.55282160 10.60915440 12.70994245
7.93879183 10.22588035 8.29186050
5.92897820 12.82784653 5.34987044
8.13276925 12.40090703 15.71275791
5.69026103 10.64793071 15.65739880
7.93879183 10.22588035 5.34987044
10.68460640 3.73714794 14.21140665
12.84664820 3.30821035 6.82086535
10.24468188 1.29839658 6.82086535
12.43639744 0.85862770 14.20476141
10.63754411 3.70222699 11.25881467
12.84664820 3.30821035 9.76285540
10.24468188 1.29839658 9.76285540
12.45364859 0.89793556 11.26989338
10.54075816 3.60428662 8.29186050
12.92940636 3.20336877 12.70888214
10.15897389 1.40010915 12.72858876
12.55057193 1.00232030 8.29186050
10.54075816 3.60428662 5.34987044
12.71147486 3.11640605 15.61692646
10.31146756 1.45276673 15.69173462
12.55057193 1.00232030 5.34987044
10.63987854 8.28518351 14.22864590
12.84664820 7.91999030 6.82086535
10.24468188 5.91017653 6.82086535
12.52701159 5.50288570 14.21978541
10.62882508 8.30475982 11.26803034
12.84664820 7.91999030 9.76285540
10.24468188 5.91017653 9.76285540
12.47003821 5.53140214 11.24965028
10.54075816 8.21606658 8.29186050
12.93923195 7.84690166 12.71987862
10.16238955 6.00305413 12.73389158
12.55057193 5.61410025 8.29186050
10.54075816 8.21606658 5.34987044
12.77109230 7.78081079 15.66240217
10.15468258 5.88017529 15.66705830
12.55057193 5.61410025 5.34987044
10.55187485 12.90768585 14.25848633
12.84664820 12.53177025 6.82086535
10.24468188 10.52195662 6.82086535
12.47857600 10.13223820 14.29841773
10.62077263 12.90885784 11.25237401
12.84664820 12.53177025 9.76285540
10.24468188 10.52195662 9.76285540
12.46284217 10.14296183 11.25298504
10.54075816 12.82784653 8.29186050
12.91196277 12.42633376 12.74612795
10.14813238 10.59390675 12.74591271
12.55057193 10.22588035 8.29186050
10.54075816 12.82784653 5.34987044
12.94441453 12.61617510 15.68824878
10.20628355 10.54118262 15.70052477
12.55057193 10.22588035 5.34987044
6.42372609 8.81353010 17.51871446
1.46615519 4.15021572 17.36013635
1.50695187 8.80854536 17.38067296
2.02252554 13.43352631 17.48982263
6.45936689 3.76309211 17.34934421
7.72162680 0.76629715 17.32673280
12.16332353 4.89132341 17.43783171
12.64481439 9.90786758 17.27516169
10.88203255 13.24287325 17.40126108
10.01778950 8.46723403 17.50359362
5.92754196 9.00017216 19.19925596
4.94184980 7.49318542 19.70728447
7.35580755 9.23010707 20.40421771
4.88966981 10.55195344 19.24625292
10.36055742 7.58670761 18.58044706
4.11649374 7.34421104 19.00254758
5.54052751 6.57796882 19.70736744
4.50056568 7.59497852 20.71175875
7.95281658 8.32047926 20.49238694
7.98961858 10.06026136 20.08098939
6.98410578 9.47194383 21.41746827
4.47237285 10.72618353 20.25014663
5.47086699 11.43285839 18.95669119
4.04858435 10.45336170 18.55077058
9.17862591 8.23314533 16.99012508
0.64478274 4.63250239 17.59642591
1.63473978 7.89781253 17.71795040
2.64438174 12.86211625 17.97317804
6.85263851 2.90559102 17.62005356
8.59622741 0.45403781 17.63908600
12.28654411 4.06532774 17.94535421
13.57566312 9.59991533 17.44843760
11.30432504 12.46955674 17.82157881
9.91254766 6.60941157 18.46344965
11.45292406 7.47649391 18.56021213
10.09269638 8.07584665 19.52463686
--------------------------------------------------------------------------------------------------------
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 808364. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 37257. 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 1406
Maximum index for augmentation-charges 1763 (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 : 2232
total energy-change (2. order) : 0.2514284E+05 (-0.8064100E+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 = 623764.11820650
-Hartree energ DENC = -788357.00848054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8798.68207402
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.01049328
eigenvalues EBANDS = -5806.66198081
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25142.83725138 eV
energy without entropy = 25142.82675810 energy(sigma->0) = 25142.83375362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2511
total energy-change (2. order) :-0.2284698E+05 (-0.2179622E+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 = 623764.11820650
-Hartree energ DENC = -788357.00848054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8798.68207402
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = -0.01852636
eigenvalues EBANDS = -28653.61070345
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2295.85950910 eV
energy without entropy = 2295.87803546 energy(sigma->0) = 2295.86568455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2637
total energy-change (2. order) :-0.4505390E+04 (-0.4455860E+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 = 623764.11820650
-Hartree energ DENC = -788357.00848054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8798.68207402
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.21019029
eigenvalues EBANDS = -33159.22933113
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2209.53040194 eV
energy without entropy = -2209.74059222 energy(sigma->0) = -2209.60046537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) :-0.4440364E+03 (-0.4427920E+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 = 623764.11820650
-Hartree energ DENC = -788357.00848054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8798.68207402
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.26121716
eigenvalues EBANDS = -33603.31679815
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2653.56684208 eV
energy without entropy = -2653.82805924 energy(sigma->0) = -2653.65391447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3582
total energy-change (2. order) :-0.5728704E+02 (-0.5727124E+02)
number of electron 1828.9998311 magnetization
augmentation part 367.3098517 magnetization
Broyden mixing:
rms(total) = 0.19063E+02 rms(broyden)= 0.19059E+02
rms(prec ) = 0.19887E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -788357.00848054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8798.68207402
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.25725837
eigenvalues EBANDS = -33660.59987861
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2710.85388134 eV
energy without entropy = -2711.11113971 energy(sigma->0) = -2710.93963413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) : 0.5941376E+03 (-0.4147370E+03)
number of electron 1828.9999174 magnetization
augmentation part 385.7833905 magnetization
Broyden mixing:
rms(total) = 0.10088E+02 rms(broyden)= 0.10076E+02
rms(prec ) = 0.11362E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7314
0.7314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -788846.45605298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8878.84105881
PAW double counting = 167476.28048978 -166596.05520382
entropy T*S EENTRO = 0.21508117
eigenvalues EBANDS = -32389.11083647
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2116.71623318 eV
energy without entropy = -2116.93131435 energy(sigma->0) = -2116.78792691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.6346394E+02 (-0.1602851E+03)
number of electron 1828.9999123 magnetization
augmentation part 373.2632699 magnetization
Broyden mixing:
rms(total) = 0.10868E+02 rms(broyden)= 0.10861E+02
rms(prec ) = 0.17032E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5045
0.7196 0.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -789029.39157606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8861.63203414
PAW double counting = 177792.52895493 -176873.14052216
entropy T*S EENTRO = -0.10030072
eigenvalues EBANDS = -32291.27799371
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2180.18017326 eV
energy without entropy = -2180.07987254 energy(sigma->0) = -2180.14673969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) : 0.3636974E+02 (-0.7369568E+02)
number of electron 1828.9998726 magnetization
augmentation part 353.5825164 magnetization
Broyden mixing:
rms(total) = 0.62868E+01 rms(broyden)= 0.62784E+01
rms(prec ) = 0.66224E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6469
1.2641 0.4824 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -789530.81140198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8860.38890347
PAW double counting = 180548.86502591 -179606.01895466
entropy T*S EENTRO = 0.18726037
eigenvalues EBANDS = -31775.99049212
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2143.81042868 eV
energy without entropy = -2143.99768905 energy(sigma->0) = -2143.87284880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3249
total energy-change (2. order) : 0.6300190E+02 (-0.2163371E+02)
number of electron 1828.9998770 magnetization
augmentation part 353.2931701 magnetization
Broyden mixing:
rms(total) = 0.34171E+01 rms(broyden)= 0.34136E+01
rms(prec ) = 0.36893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7961
1.7994 0.6980 0.4731 0.2140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -789297.84510058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8858.12406992
PAW double counting = 190427.49445787 -189442.17545774
entropy T*S EENTRO = 0.00775168
eigenvalues EBANDS = -31985.98347616
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.80852470 eV
energy without entropy = -2080.81627637 energy(sigma->0) = -2080.81110859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3330
total energy-change (2. order) : 0.7936670E+01 (-0.1830666E+02)
number of electron 1828.9998879 magnetization
augmentation part 354.8948717 magnetization
Broyden mixing:
rms(total) = 0.25531E+01 rms(broyden)= 0.25494E+01
rms(prec ) = 0.27549E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7987
2.0589 0.8451 0.2113 0.4392 0.4392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -789806.27915044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8858.18121695
PAW double counting = 199308.28541553 -198242.86929033
entropy T*S EENTRO = 0.13160081
eigenvalues EBANDS = -31549.89087722
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2072.87185438 eV
energy without entropy = -2073.00345519 energy(sigma->0) = -2072.91572132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3204
total energy-change (2. order) : 0.4431336E+01 (-0.4889083E+01)
number of electron 1828.9998855 magnetization
augmentation part 353.3766487 magnetization
Broyden mixing:
rms(total) = 0.16869E+01 rms(broyden)= 0.16851E+01
rms(prec ) = 0.18477E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7926
1.9714 1.0847 0.2118 0.5177 0.5177 0.4523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -789825.16417376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8859.23956529
PAW double counting = 203290.77025725 -202154.41757171
entropy T*S EENTRO = -0.01712659
eigenvalues EBANDS = -31598.42069911
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2068.44051830 eV
energy without entropy = -2068.42339171 energy(sigma->0) = -2068.43480943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3132
total energy-change (2. order) : 0.8119148E+00 (-0.3122829E+01)
number of electron 1828.9998868 magnetization
augmentation part 352.0923339 magnetization
Broyden mixing:
rms(total) = 0.12994E+01 rms(broyden)= 0.12958E+01
rms(prec ) = 0.14610E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8059
1.7344 1.7344 0.2118 0.5863 0.5863 0.3940 0.3940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -789879.95038012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8860.83438563
PAW double counting = 203837.40210046 -202647.57543414
entropy T*S EENTRO = 0.06216080
eigenvalues EBANDS = -31597.97066644
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2067.62860348 eV
energy without entropy = -2067.69076428 energy(sigma->0) = -2067.64932375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3087
total energy-change (2. order) : 0.1119815E+01 (-0.1323335E+01)
number of electron 1828.9998837 magnetization
augmentation part 351.2766282 magnetization
Broyden mixing:
rms(total) = 0.87339E+00 rms(broyden)= 0.87093E+00
rms(prec ) = 0.98256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7885
1.8381 1.8381 0.6858 0.2117 0.4803 0.4803 0.3867 0.3867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -789998.93475058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8863.53072729
PAW double counting = 204536.13278595 -203280.50799890
entropy T*S EENTRO = -0.02167775
eigenvalues EBANDS = -31546.27710489
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2066.50878856 eV
energy without entropy = -2066.48711080 energy(sigma->0) = -2066.50156264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3177
total energy-change (2. order) : 0.4432318E+00 (-0.5382621E+00)
number of electron 1828.9998827 magnetization
augmentation part 351.3859678 magnetization
Broyden mixing:
rms(total) = 0.74551E+00 rms(broyden)= 0.74204E+00
rms(prec ) = 0.86955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7960
1.9568 1.9568 0.8440 0.5254 0.5254 0.4491 0.4491 0.2117 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790019.10021370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8864.97314048
PAW double counting = 204989.97295303 -203709.29108323
entropy T*S EENTRO = 0.01229021
eigenvalues EBANDS = -31552.20187385
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2066.06555674 eV
energy without entropy = -2066.07784694 energy(sigma->0) = -2066.06965347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3285
total energy-change (2. order) : 0.4442594E+00 (-0.5083898E+00)
number of electron 1828.9998828 magnetization
augmentation part 351.3350875 magnetization
Broyden mixing:
rms(total) = 0.41841E+00 rms(broyden)= 0.41541E+00
rms(prec ) = 0.49928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7984
2.2990 1.7069 1.1367 0.5622 0.5257 0.5257 0.3900 0.3900 0.2117 0.2359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790096.34020245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8866.86734959
PAW double counting = 205567.07428554 -204258.35766971
entropy T*S EENTRO = -0.06011722
eigenvalues EBANDS = -31504.37417341
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.62129734 eV
energy without entropy = -2065.56118012 energy(sigma->0) = -2065.60125827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3141
total energy-change (2. order) : 0.2217004E+00 (-0.1642365E+00)
number of electron 1828.9998828 magnetization
augmentation part 351.3582452 magnetization
Broyden mixing:
rms(total) = 0.27155E+00 rms(broyden)= 0.27007E+00
rms(prec ) = 0.32057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7972
2.3340 1.8397 1.2014 0.5729 0.5729 0.5732 0.4343 0.4343 0.2117 0.3455
0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790139.53132345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.24606127
PAW double counting = 205974.57810719 -204648.18102969
entropy T*S EENTRO = -0.08477720
eigenvalues EBANDS = -31479.99586536
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.39959692 eV
energy without entropy = -2065.31481972 energy(sigma->0) = -2065.37133785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) : 0.9525173E-01 (-0.5117905E-01)
number of electron 1828.9998834 magnetization
augmentation part 351.2343258 magnetization
Broyden mixing:
rms(total) = 0.17182E+00 rms(broyden)= 0.17110E+00
rms(prec ) = 0.19744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7828
2.3566 1.8928 1.2354 0.7353 0.5413 0.5413 0.2117 0.4267 0.4267 0.3905
0.3905 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790181.03434722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.94953565
PAW double counting = 206051.78021165 -204716.04895088
entropy T*S EENTRO = -0.09363832
eigenvalues EBANDS = -31448.42638641
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.30434519 eV
energy without entropy = -2065.21070688 energy(sigma->0) = -2065.27313242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.2935899E-01 (-0.2457705E-01)
number of electron 1828.9998830 magnetization
augmentation part 351.2276003 magnetization
Broyden mixing:
rms(total) = 0.13271E+00 rms(broyden)= 0.13212E+00
rms(prec ) = 0.16538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7820
2.2495 2.2495 0.9854 0.9854 0.6861 0.5088 0.5088 0.4409 0.4409 0.2117
0.3471 0.3070 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790195.47968237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.26647754
PAW double counting = 206083.76040094 -204743.86223075
entropy T*S EENTRO = -0.09087029
eigenvalues EBANDS = -31438.43831160
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.27498621 eV
energy without entropy = -2065.18411592 energy(sigma->0) = -2065.24469611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) : 0.1553614E-01 (-0.1712167E-01)
number of electron 1828.9998834 magnetization
augmentation part 351.1814143 magnetization
Broyden mixing:
rms(total) = 0.11608E+00 rms(broyden)= 0.11537E+00
rms(prec ) = 0.13177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8124
2.4070 2.4070 1.1363 1.1363 0.8061 0.5670 0.5670 0.4406 0.4406 0.3948
0.3948 0.2116 0.2413 0.2235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790230.31258460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.50692484
PAW double counting = 206079.50507372 -204735.38839277
entropy T*S EENTRO = -0.10386668
eigenvalues EBANDS = -31408.03583489
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.25945006 eV
energy without entropy = -2065.15558338 energy(sigma->0) = -2065.22482783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3204
total energy-change (2. order) : 0.1051219E-01 (-0.6355641E-02)
number of electron 1828.9998834 magnetization
augmentation part 351.1867880 magnetization
Broyden mixing:
rms(total) = 0.74912E-01 rms(broyden)= 0.74781E-01
rms(prec ) = 0.85341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8344
2.5691 2.5691 1.1959 1.1959 0.9596 0.6021 0.6021 0.4507 0.4507 0.4859
0.3752 0.3752 0.2117 0.2412 0.2320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790260.18575889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.72713898
PAW double counting = 206069.03483857 -204721.33685977
entropy T*S EENTRO = -0.10689814
eigenvalues EBANDS = -31381.95062894
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.24893787 eV
energy without entropy = -2065.14203972 energy(sigma->0) = -2065.21330515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3150
total energy-change (2. order) :-0.2072709E-02 (-0.6108282E-02)
number of electron 1828.9998832 magnetization
augmentation part 351.1862218 magnetization
Broyden mixing:
rms(total) = 0.64944E-01 rms(broyden)= 0.64605E-01
rms(prec ) = 0.83762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8560
2.7448 2.7448 1.1982 1.1982 1.1721 0.8244 0.5418 0.5418 0.5136 0.4189
0.4189 0.3867 0.3041 0.2117 0.2428 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790295.13480323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.86780981
PAW double counting = 206068.22853759 -204718.11608755
entropy T*S EENTRO = -0.10539585
eigenvalues EBANDS = -31349.56030168
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.25101058 eV
energy without entropy = -2065.14561473 energy(sigma->0) = -2065.21587863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3132
total energy-change (2. order) : 0.4280305E-03 (-0.3125239E-02)
number of electron 1828.9998834 magnetization
augmentation part 351.2032905 magnetization
Broyden mixing:
rms(total) = 0.49769E-01 rms(broyden)= 0.49567E-01
rms(prec ) = 0.58646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8628
2.7143 2.7143 1.4319 1.4319 1.2949 0.7285 0.5852 0.5852 0.4956 0.4956
0.4237 0.4237 0.3584 0.3002 0.2117 0.2439 0.2284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790324.95419527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.95425531
PAW double counting = 206064.51981690 -204713.09313914
entropy T*S EENTRO = -0.11119742
eigenvalues EBANDS = -31321.13535325
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.25058255 eV
energy without entropy = -2065.13938512 energy(sigma->0) = -2065.21351674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3213
total energy-change (2. order) : 0.1008532E-02 (-0.1277139E-02)
number of electron 1828.9998833 magnetization
augmentation part 351.1804477 magnetization
Broyden mixing:
rms(total) = 0.38765E-01 rms(broyden)= 0.38674E-01
rms(prec ) = 0.45943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8450
2.6673 2.6673 1.4980 1.4980 1.3196 0.7743 0.6179 0.6179 0.4984 0.4984
0.4357 0.4357 0.3534 0.3534 0.2117 0.2889 0.2442 0.2302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790343.43617657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.96380236
PAW double counting = 206061.65868934 -204710.21499059
entropy T*S EENTRO = -0.10485303
eigenvalues EBANDS = -31302.68527585
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.24957402 eV
energy without entropy = -2065.14472099 energy(sigma->0) = -2065.21462301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) : 0.1885076E-03 (-0.7731436E-03)
number of electron 1828.9998834 magnetization
augmentation part 351.1735466 magnetization
Broyden mixing:
rms(total) = 0.22947E-01 rms(broyden)= 0.22827E-01
rms(prec ) = 0.29631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8333
2.5914 2.5914 1.6122 1.6122 1.0967 1.0386 0.6574 0.6574 0.5078 0.5078
0.4912 0.4192 0.4192 0.3356 0.3356 0.2117 0.2742 0.2452 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790354.16240728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.97646411
PAW double counting = 206065.45052934 -204713.95373092
entropy T*S EENTRO = -0.10835970
eigenvalues EBANDS = -31292.02111138
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.24938551 eV
energy without entropy = -2065.14102580 energy(sigma->0) = -2065.21326561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3060
total energy-change (2. order) :-0.9360747E-03 (-0.2722037E-03)
number of electron 1828.9998834 magnetization
augmentation part 351.1671811 magnetization
Broyden mixing:
rms(total) = 0.16099E-01 rms(broyden)= 0.16050E-01
rms(prec ) = 0.22692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8267
2.5098 2.5098 1.7321 1.7321 1.0860 1.0860 0.6713 0.6713 0.5807 0.5296
0.5296 0.4280 0.4280 0.4222 0.3521 0.2117 0.2292 0.2450 0.3048 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790364.70461321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.99564264
PAW double counting = 206067.94785483 -204716.43776511
entropy T*S EENTRO = -0.10716672
eigenvalues EBANDS = -31281.51350434
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.25032158 eV
energy without entropy = -2065.14315486 energy(sigma->0) = -2065.21459934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3033
total energy-change (2. order) :-0.1634367E-02 (-0.2016781E-03)
number of electron 1828.9998834 magnetization
augmentation part 351.1554481 magnetization
Broyden mixing:
rms(total) = 0.13634E-01 rms(broyden)= 0.13575E-01
rms(prec ) = 0.19712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8415
2.7408 2.2474 2.2474 1.4761 1.4761 1.0302 0.8209 0.6453 0.6453 0.5358
0.5358 0.4991 0.4253 0.4253 0.2117 0.3344 0.3344 0.3086 0.2289 0.2463
0.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790379.25622982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.01196050
PAW double counting = 206068.50625391 -204717.06464933
entropy T*S EENTRO = -0.10794159
eigenvalues EBANDS = -31266.91057993
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.25195595 eV
energy without entropy = -2065.14401436 energy(sigma->0) = -2065.21597542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2871
total energy-change (2. order) :-0.2676901E-02 (-0.1885602E-03)
number of electron 1828.9998834 magnetization
augmentation part 351.1554083 magnetization
Broyden mixing:
rms(total) = 0.10321E-01 rms(broyden)= 0.10254E-01
rms(prec ) = 0.15514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8775
2.8480 2.5623 2.5623 1.6311 1.6311 0.9721 0.9721 0.6668 0.6668 0.5248
0.5248 0.5088 0.5088 0.4265 0.4265 0.3319 0.3319 0.2117 0.2795 0.2291
0.2442 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790398.89028972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.04531560
PAW double counting = 206073.31200685 -204721.93416554
entropy T*S EENTRO = -0.10850279
eigenvalues EBANDS = -31247.24822758
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.25463285 eV
energy without entropy = -2065.14613006 energy(sigma->0) = -2065.21846526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2844
total energy-change (2. order) :-0.4088015E-02 (-0.1529734E-03)
number of electron 1828.9998834 magnetization
augmentation part 351.1486246 magnetization
Broyden mixing:
rms(total) = 0.84889E-02 rms(broyden)= 0.84529E-02
rms(prec ) = 0.11392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8894
3.0280 2.5734 2.5734 1.7306 1.7306 1.1673 0.8033 0.8033 0.6284 0.6284
0.6420 0.5070 0.5070 0.4247 0.4247 0.4095 0.3337 0.3337 0.2117 0.2800
0.2292 0.2448 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790426.22603207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.08742350
PAW double counting = 206072.60421827 -204721.35394259
entropy T*S EENTRO = -0.10916779
eigenvalues EBANDS = -31219.83045052
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.25872087 eV
energy without entropy = -2065.14955308 energy(sigma->0) = -2065.22233160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2745
total energy-change (2. order) :-0.2465505E-02 (-0.6345392E-04)
number of electron 1828.9998834 magnetization
augmentation part 351.1487508 magnetization
Broyden mixing:
rms(total) = 0.71613E-02 rms(broyden)= 0.71423E-02
rms(prec ) = 0.91019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8918
2.9679 2.6232 2.6232 1.7130 1.7130 1.4140 0.8682 0.8682 0.7755 0.6089
0.6089 0.5531 0.4844 0.4844 0.4195 0.4195 0.3816 0.3354 0.3354 0.2117
0.2779 0.2291 0.2453 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790441.81371161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.10979952
PAW double counting = 206065.66222815 -204714.40559393
entropy T*S EENTRO = -0.10971377
eigenvalues EBANDS = -31204.27342506
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.26118637 eV
energy without entropy = -2065.15147260 energy(sigma->0) = -2065.22461511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2628
total energy-change (2. order) :-0.1993019E-02 (-0.3293149E-04)
number of electron 1828.9998834 magnetization
augmentation part 351.1488577 magnetization
Broyden mixing:
rms(total) = 0.71704E-02 rms(broyden)= 0.71576E-02
rms(prec ) = 0.86647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9331
3.6520 2.8590 2.2789 2.2789 1.5896 1.5896 0.9757 0.9757 0.7344 0.6479
0.6479 0.5034 0.5034 0.5075 0.5075 0.4211 0.4211 0.3597 0.3351 0.3351
0.2117 0.2778 0.2292 0.2454 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790452.19080817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.11048380
PAW double counting = 206061.24938855 -204710.08630003
entropy T*S EENTRO = -0.11012868
eigenvalues EBANDS = -31193.80504519
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.26317939 eV
energy without entropy = -2065.15305071 energy(sigma->0) = -2065.22646983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2538
total energy-change (2. order) :-0.1802328E-02 (-0.2311688E-04)
number of electron 1828.9998834 magnetization
augmentation part 351.1507783 magnetization
Broyden mixing:
rms(total) = 0.50386E-02 rms(broyden)= 0.50304E-02
rms(prec ) = 0.59558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0037
5.1144 2.8818 2.4823 2.4823 1.6805 1.6805 1.0276 1.0276 0.7265 0.7265
0.6096 0.6096 0.5472 0.4994 0.4994 0.4223 0.4223 0.4340 0.3449 0.3356
0.3356 0.2117 0.2777 0.2292 0.2454 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790462.08131387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.11206395
PAW double counting = 206056.90261684 -204705.75190291
entropy T*S EENTRO = -0.11028938
eigenvalues EBANDS = -31183.90538667
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.26498172 eV
energy without entropy = -2065.15469233 energy(sigma->0) = -2065.22821859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2484
total energy-change (2. order) :-0.1225139E-02 (-0.2123807E-04)
number of electron 1828.9998834 magnetization
augmentation part 351.1543321 magnetization
Broyden mixing:
rms(total) = 0.21684E-02 rms(broyden)= 0.21515E-02
rms(prec ) = 0.26977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0431
6.3789 2.9229 2.4573 2.4573 1.7290 1.7290 1.0667 0.9452 0.9452 0.6880
0.6880 0.5815 0.5815 0.5528 0.4898 0.4898 0.4208 0.4208 0.3874 0.3601
0.3329 0.3329 0.2117 0.2776 0.2292 0.2454 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790469.10879541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.10866421
PAW double counting = 206055.84699266 -204704.75670084
entropy T*S EENTRO = -0.11057276
eigenvalues EBANDS = -31176.81502503
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.26620686 eV
energy without entropy = -2065.15563410 energy(sigma->0) = -2065.22934927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2115
total energy-change (2. order) :-0.4670360E-03 (-0.4624156E-05)
number of electron 1828.9998834 magnetization
augmentation part 351.1538742 magnetization
Broyden mixing:
rms(total) = 0.16817E-02 rms(broyden)= 0.16773E-02
rms(prec ) = 0.21068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0566
6.8942 2.8685 2.4873 2.4873 1.7423 1.7423 1.1352 1.0398 1.0398 0.7004
0.7004 0.5913 0.5913 0.5609 0.5609 0.4888 0.4888 0.4209 0.4209 0.2117
0.3937 0.3569 0.3333 0.3333 0.2776 0.2292 0.2454 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790471.53126188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.10711855
PAW double counting = 206055.81214138 -204704.76399209
entropy T*S EENTRO = -0.11066537
eigenvalues EBANDS = -31174.34924481
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.26667389 eV
energy without entropy = -2065.15600852 energy(sigma->0) = -2065.22978544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1629
total energy-change (2. order) :-0.4064099E-03 (-0.1885954E-05)
number of electron 1828.9998834 magnetization
augmentation part 351.1544899 magnetization
Broyden mixing:
rms(total) = 0.90159E-03 rms(broyden)= 0.89786E-03
rms(prec ) = 0.12653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0767
7.3577 2.9229 2.5157 2.5157 1.7233 1.7233 1.4566 1.1076 1.1076 0.7133
0.7133 0.6343 0.6090 0.6090 0.5516 0.5516 0.4798 0.4798 0.4198 0.4198
0.2117 0.3708 0.3708 0.3323 0.3323 0.2776 0.2292 0.2454 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790472.04787056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.10732322
PAW double counting = 206055.91784972 -204704.85918295
entropy T*S EENTRO = -0.11066553
eigenvalues EBANDS = -31173.84376453
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.26708030 eV
energy without entropy = -2065.15641477 energy(sigma->0) = -2065.23019179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1755
total energy-change (2. order) :-0.4984279E-03 (-0.2444343E-05)
number of electron 1828.9998834 magnetization
augmentation part 351.1543624 magnetization
Broyden mixing:
rms(total) = 0.10410E-02 rms(broyden)= 0.10376E-02
rms(prec ) = 0.13087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0988
7.7701 2.8543 2.6525 2.6525 2.1670 1.6579 1.6579 1.0227 0.9384 0.9384
0.7070 0.7070 0.6521 0.5890 0.5890 0.4942 0.4942 0.4879 0.4879 0.4215
0.4215 0.2117 0.3659 0.3659 0.3328 0.3328 0.2776 0.2292 0.2454 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790472.47269364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.10541627
PAW double counting = 206056.02707983 -204704.99175784
entropy T*S EENTRO = -0.11074491
eigenvalues EBANDS = -31173.39410876
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.26757873 eV
energy without entropy = -2065.15683382 energy(sigma->0) = -2065.23066376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1782
total energy-change (2. order) :-0.3526554E-03 (-0.2172305E-05)
number of electron 1828.9998834 magnetization
augmentation part 351.1548198 magnetization
Broyden mixing:
rms(total) = 0.84387E-03 rms(broyden)= 0.83899E-03
rms(prec ) = 0.10200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1066
8.0289 2.8905 2.6804 2.5561 2.5561 1.6635 1.6635 1.0408 0.9553 0.9553
0.7680 0.7680 0.6534 0.6534 0.5692 0.5692 0.5267 0.4888 0.4888 0.4211
0.4211 0.2117 0.3977 0.3592 0.3592 0.3326 0.3326 0.2776 0.2292 0.2454
0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790472.48054823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.10411417
PAW double counting = 206056.33478163 -204705.29506724
entropy T*S EENTRO = -0.11065402
eigenvalues EBANDS = -31173.38978803
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.26793139 eV
energy without entropy = -2065.15727737 energy(sigma->0) = -2065.23104671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1602
total energy-change (2. order) :-0.1533279E-03 (-0.7825491E-06)
number of electron 1828.9998834 magnetization
augmentation part 351.1545448 magnetization
Broyden mixing:
rms(total) = 0.53213E-03 rms(broyden)= 0.53031E-03
rms(prec ) = 0.62677E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1142
8.2156 2.9801 2.9801 2.5351 2.5351 1.6841 1.6841 1.0967 1.0967 0.8910
0.8910 0.6942 0.6942 0.5924 0.5924 0.6292 0.4928 0.4928 0.5320 0.5320
0.4212 0.4212 0.2117 0.3799 0.3681 0.3325 0.3325 0.3540 0.2776 0.2292
0.2454 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790472.52259711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.10267347
PAW double counting = 206056.73525357 -204705.70431814
entropy T*S EENTRO = -0.11069361
eigenvalues EBANDS = -31173.33763323
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.26808471 eV
energy without entropy = -2065.15739111 energy(sigma->0) = -2065.23118684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1557
total energy-change (2. order) :-0.9702012E-04 (-0.5919683E-06)
number of electron 1828.9998834 magnetization
augmentation part 351.1543835 magnetization
Broyden mixing:
rms(total) = 0.39734E-03 rms(broyden)= 0.39657E-03
rms(prec ) = 0.46435E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
8.4190 3.3713 3.0444 2.5288 2.5288 1.7092 1.7092 1.2518 1.2518 0.8657
0.8657 0.7489 0.7489 0.7053 0.5957 0.5957 0.5869 0.5869 0.4914 0.4914
0.4210 0.4210 0.4524 0.2117 0.3930 0.3587 0.3587 0.3327 0.3327 0.2776
0.2292 0.2454 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790472.50482244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.10202239
PAW double counting = 206057.06597110 -204706.02867280
entropy T*S EENTRO = -0.11069510
eigenvalues EBANDS = -31173.36121521
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.26818173 eV
energy without entropy = -2065.15748663 energy(sigma->0) = -2065.23128337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1575
total energy-change (2. order) :-0.7117706E-04 (-0.4715710E-06)
number of electron 1828.9998834 magnetization
augmentation part 351.1541772 magnetization
Broyden mixing:
rms(total) = 0.25853E-03 rms(broyden)= 0.25815E-03
rms(prec ) = 0.30160E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1585
8.5191 4.1379 2.9141 2.5465 2.5465 1.7842 1.6542 1.6542 1.0864 1.0864
0.9284 0.9284 0.6901 0.6901 0.6812 0.5950 0.5950 0.5473 0.5473 0.4922
0.4922 0.4211 0.4211 0.4644 0.2117 0.2292 0.2454 0.2411 0.2776 0.3326
0.3326 0.3728 0.3728 0.3504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790472.46989446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.10143737
PAW double counting = 206057.15928613 -204706.11400350
entropy T*S EENTRO = -0.11069467
eigenvalues EBANDS = -31173.40361412
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.26825291 eV
energy without entropy = -2065.15755824 energy(sigma->0) = -2065.23135469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1530
total energy-change (2. order) :-0.3357040E-04 (-0.3680422E-06)
number of electron 1828.9998834 magnetization
augmentation part 351.1540306 magnetization
Broyden mixing:
rms(total) = 0.17228E-03 rms(broyden)= 0.17186E-03
rms(prec ) = 0.21330E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1716
8.5630 4.5172 2.8760 2.6245 2.6245 2.0562 1.6714 1.6714 1.0863 1.0863
0.9117 0.9117 0.9255 0.7130 0.7130 0.6019 0.6019 0.5528 0.5528 0.4906
0.4906 0.5191 0.4210 0.4210 0.2117 0.4305 0.2292 0.2454 0.2411 0.2776
0.3326 0.3326 0.3738 0.3734 0.3557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790472.43986622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.10118195
PAW double counting = 206057.19639479 -204706.14424936
entropy T*S EENTRO = -0.11070700
eigenvalues EBANDS = -31173.44027097
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.26828648 eV
energy without entropy = -2065.15757948 energy(sigma->0) = -2065.23138415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1431
total energy-change (2. order) :-0.1120640E-04 (-0.2085459E-06)
number of electron 1828.9998834 magnetization
augmentation part 351.1539853 magnetization
Broyden mixing:
rms(total) = 0.94282E-04 rms(broyden)= 0.93709E-04
rms(prec ) = 0.11704E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
8.6713 5.0825 2.8903 2.6782 2.6782 2.0306 1.6981 1.6981 1.2751 1.0653
1.0653 0.9188 0.9188 0.7128 0.7128 0.6594 0.5990 0.5990 0.5631 0.5631
0.5594 0.4907 0.4907 0.4211 0.4211 0.2117 0.4270 0.2292 0.2454 0.2411
0.2776 0.3326 0.3326 0.3758 0.3722 0.3556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790472.43854827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.10119574
PAW double counting = 206057.22787514 -204706.17225111
entropy T*S EENTRO = -0.11069809
eigenvalues EBANDS = -31173.44510142
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.26829769 eV
energy without entropy = -2065.15759959 energy(sigma->0) = -2065.23139832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1413
total energy-change (2. order) :-0.7038092E-05 (-0.1420855E-06)
number of electron 1828.9998834 magnetization
augmentation part 351.1539853 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 623764.11820650
-Hartree energ DENC = -790472.44899531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.10139932
PAW double counting = 206057.26342195 -204706.20539300
entropy T*S EENTRO = -0.11069781
eigenvalues EBANDS = -31173.43727020
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.26830473 eV
energy without entropy = -2065.15760691 energy(sigma->0) = -2065.23140546
--------------------------------------------------------------------------------------------------------
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 -80.9231 2 -81.6131 3 -81.4548 4 -81.3420 5 -81.6219
6 -81.6080 7 -81.9648 8 -80.9633 9 -80.9381 10 -81.6095
11 -81.4230 12 -81.3190 13 -81.6167 14 -81.5432 15 -81.9642
16 -81.0945 17 -80.9225 18 -81.6081 19 -81.3947 20 -81.3200
21 -81.6125 22 -81.5394 23 -81.9633 24 -81.0564 25 -81.0270
26 -81.6115 27 -81.4318 28 -81.3303 29 -81.6059 30 -81.5474
31 -81.9648 32 -80.9507 33 -81.0324 34 -81.6105 35 -81.4479
36 -81.3710 37 -81.6069 38 -81.5978 39 -81.9630 40 -81.2284
41 -80.8876 42 -81.6121 43 -81.5033 44 -81.3246 45 -81.6186
46 -81.5467 47 -81.9623 48 -81.0072 49 -80.9124 50 -81.6091
51 -81.4387 52 -81.3231 53 -81.6135 54 -81.5360 55 -81.9638
56 -81.0974 57 -81.0931 58 -81.6098 59 -81.4893 60 -81.3222
61 -81.6212 62 -81.5132 63 -81.9634 64 -81.2376 65 -80.9658
66 -81.6116 67 -81.4587 68 -81.3333 69 -81.6116 70 -81.5470
71 -81.9638 72 -80.9799 73 -74.7875 74 -75.1716 75 -75.1682
76 -74.7905 77 -74.7897 78 -74.5541 79 -74.6013 80 -74.7926
81 -74.8398 82 -74.6707 83 -74.6849 84 -74.8176 85 -74.3427
86 -74.3390 87 -74.4187 88 -74.3396 89 -74.9673 90 -75.1663
91 -75.1722 92 -74.8106 93 -74.7423 94 -74.5415 95 -74.5598
96 -74.8577 97 -74.8414 98 -74.6480 99 -74.6475 100 -74.8319
101 -74.3426 102 -74.3335 103 -74.4353 104 -74.3404 105 -74.8675
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-.764E+01 0.829E+02 -.365E+03 0.859E+01 -.902E+02 0.367E+03 -.977E+00 0.742E+01 -.283E+01 -.423E-04 -.424E-04 0.733E-05
-.497E+02 0.406E+02 -.370E+03 0.549E+02 -.454E+02 0.374E+03 -.518E+01 0.481E+01 -.415E+01 -.434E-04 0.440E-04 0.666E-04
-.254E+02 0.666E+02 -.366E+03 0.286E+02 -.736E+02 0.369E+03 -.316E+01 0.704E+01 -.227E+01 -.434E-04 -.998E-04 0.163E-03
-.696E+02 0.159E+02 -.369E+03 0.768E+02 -.184E+02 0.372E+03 -.721E+01 0.252E+01 -.263E+01 0.138E-04 -.343E-04 0.980E-04
-.889E+01 0.794E+02 -.377E+03 0.991E+01 -.861E+02 0.381E+03 -.104E+01 0.678E+01 -.426E+01 0.877E-04 -.385E-05 0.675E-04
-.657E+02 0.956E+01 -.361E+03 0.728E+02 -.118E+02 0.362E+03 -.710E+01 0.228E+01 -.136E+01 0.269E-04 -.365E-04 0.353E-04
-.338E+02 0.549E+02 -.374E+03 0.373E+02 -.613E+02 0.377E+03 -.348E+01 0.645E+01 -.357E+01 0.388E-04 0.221E-04 0.705E-04
0.218E+02 0.653E+02 -.301E+03 -.245E+02 -.712E+02 0.301E+03 0.235E+01 0.546E+01 0.665E+00 0.426E-04 -.693E-04 0.107E-03
-.581E+02 0.186E+02 -.309E+03 0.638E+02 -.194E+02 0.309E+03 -.571E+01 0.618E+00 0.112E+00 0.129E-03 -.273E-04 0.681E-04
0.139E+01 -.130E+02 -.301E+03 -.292E+01 0.154E+02 0.306E+03 0.131E+01 -.258E+01 -.487E+01 0.504E-04 -.317E-05 0.112E-03
-----------------------------------------------------------------------------------------------
-.646E+02 0.139E+03 0.365E+03 0.469E-11 -.369E-12 0.620E-11 0.646E+02 -.139E+03 -.366E+03 0.330E-03 -.874E-03 0.285E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.78914 2.24946 14.46579 -0.003687 -0.000744 0.002796
2.32211 4.60919 6.82087 0.002826 0.011384 -2.203862
0.04753 2.31579 11.37699 0.009124 0.000657 -0.005233
2.32211 4.60919 9.76286 -0.020892 -0.027181 0.584360
0.01622 2.30330 8.29186 -0.042424 -0.000116 1.530083
2.34943 4.65569 12.74715 0.007376 -0.002376 -0.002373
0.01622 2.30330 5.34987 -0.003746 -0.012629 3.223622
2.19695 4.42603 15.69844 0.017522 -0.009020 -0.006980
0.03105 6.92918 14.49380 -0.006019 0.010471 0.016003
2.32211 9.22097 6.82087 0.010419 0.002607 -2.192856
0.03700 6.95714 11.39254 0.006594 0.004330 -0.014348
2.32211 9.22097 9.76286 -0.105632 -0.150356 0.491210
0.01622 6.91508 8.29186 0.000694 -0.060716 1.594007
2.38804 9.31048 12.73719 0.000251 0.011382 -0.011326
0.01622 6.91508 5.34987 -0.002767 -0.006988 3.228618
2.19427 9.15354 15.66192 0.004243 0.011792 0.005756
13.83225 11.56363 14.52644 -0.011986 0.000561 0.011247
2.32211 13.83275 6.82087 0.000641 0.001124 -2.184286
13.81526 11.50427 11.39788 -0.002401 -0.001085 -0.006359
2.32211 13.83275 9.76286 -0.002518 -0.099383 0.609026
0.01622 11.52686 8.29186 0.029410 0.008189 1.626745
2.34096 0.00643 12.70881 -0.004280 0.001370 -0.014434
0.01622 11.52686 5.34987 0.005685 0.014750 3.226846
2.20248 13.77538 15.69222 -0.006708 0.005811 0.013525
4.59365 2.24273 14.56264 0.004560 0.000661 0.007577
6.93389 4.60919 6.82087 0.005371 0.009558 -2.191415
4.64282 2.33315 11.42127 0.000305 0.000428 -0.000406
6.93389 4.60919 9.76286 -0.129498 0.019063 0.659975
4.62799 2.30330 8.29186 -0.009442 -0.051664 1.722148
6.97397 4.65855 12.74743 0.013867 -0.001703 -0.016172
4.62799 2.30330 5.34987 -0.002074 -0.016407 3.228805
6.76229 4.50599 15.70652 0.008222 -0.012365 0.004258
4.56606 6.89846 14.57158 -0.007698 -0.014993 0.008080
6.93389 9.22097 6.82087 -0.000370 -0.004509 -2.202408
4.63745 6.93679 11.42318 0.004037 -0.001878 0.000971
6.93389 9.22097 9.76286 0.007385 -0.073933 0.556979
4.62799 6.91508 8.29186 -0.005119 -0.018918 1.717710
6.95791 9.23874 12.73854 0.018114 0.009262 0.011155
4.62799 6.91508 5.34987 -0.000552 0.001291 3.225601
6.78873 9.10329 15.70928 -0.187580 -0.077229 0.522574
4.65602 11.56877 14.48629 -0.044040 0.047330 -0.041784
6.93389 13.83275 6.82087 -0.000770 -0.001485 -2.203765
4.65323 11.53973 11.38011 -0.000133 -0.000619 -0.006993
6.93389 13.83275 9.76286 0.098423 0.118770 0.537920
4.62799 11.52686 8.29186 -0.050995 -0.005163 1.533602
6.91458 13.81100 12.76313 -0.013076 0.009964 -0.002289
4.62799 11.52686 5.34987 0.002949 0.003148 3.235078
7.06963 0.15509 15.71137 -0.011931 0.009989 0.010249
9.30276 2.38163 14.50964 -0.000671 -0.006537 -0.002780
11.54566 4.60919 6.82087 0.008966 0.006943 -2.192064
9.20706 2.28214 11.39498 0.009186 0.001333 -0.002046
11.54566 4.60919 9.76286 0.098990 0.030757 0.378742
9.23978 2.30330 8.29186 0.024180 -0.000718 1.613667
11.55439 4.60161 12.67668 0.006639 -0.008092 -0.002394
9.23978 2.30330 5.34987 0.004327 -0.000566 3.224308
11.63511 4.71809 15.64172 0.000332 0.008423 0.018291
9.23646 6.89812 14.49123 0.028378 0.002226 0.032623
11.54566 9.22097 6.82087 0.004209 -0.007304 -2.192931
9.27876 6.94244 11.38673 -0.014608 -0.003688 -0.006497
11.54566 9.22097 9.76286 0.046621 0.115574 1.003147
9.23978 6.91508 8.29186 -0.027359 -0.007765 1.552290
11.52671 9.20873 12.86570 -0.001289 -0.014626 -0.017792
9.23978 6.91508 5.34987 -0.012327 0.001584 3.231832
11.62102 9.31403 15.90915 -0.415193 -0.133161 0.189321
9.16343 11.48749 14.55515 -0.011511 0.007000 0.007720
11.54566 13.83275 6.82087 0.000327 -0.002943 -2.189656
9.26164 11.53253 11.41327 -0.011313 0.009659 -0.004193
11.54566 13.83275 9.76286 -0.053603 -0.021189 0.524982
9.23978 11.52686 8.29186 -0.023341 0.039257 1.674819
11.55267 0.02400 12.72776 0.001244 -0.000500 -0.019451
9.23978 11.52686 5.34987 -0.007473 0.005323 3.226218
11.38949 13.72998 15.69401 -0.002549 0.002019 0.013722
1.33762 3.69478 14.22752 -0.015356 -0.003373 -0.003500
3.62309 3.30821 6.82087 2.288532 -2.284665 -0.930938
1.02112 1.29840 6.82087 -2.283602 2.284227 -0.916734
3.20202 0.90582 14.25832 0.002748 -0.000777 -0.000068
1.40925 3.69774 11.26815 0.002149 0.003408 0.013936
3.62309 3.30821 9.76286 1.902873 -1.881940 -0.308752
1.02112 1.29840 9.76286 -2.000898 2.007109 -0.331509
3.24209 0.91937 11.25613 0.003124 0.000249 0.011105
1.31720 3.60429 8.29186 1.723249 1.735410 -0.125939
3.69478 3.21383 12.75558 -0.008999 0.000552 -0.003175
0.92620 1.38493 12.71690 -0.010391 -0.004731 -0.006904
3.32701 1.00232 8.29186 -1.720579 -1.703153 -0.174120
1.31720 3.60429 5.34987 -0.358853 -0.345267 -0.214121
3.66419 3.28557 15.73448 0.000909 -0.001819 -0.008486
0.99187 1.37239 15.66581 -0.013977 0.005203 -0.010500
3.32701 1.00232 5.34987 0.357184 0.363794 -0.224899
1.36164 8.37743 14.21387 -0.023036 -0.009744 -0.002694
3.62309 7.91999 6.82087 2.289693 -2.278784 -0.932526
1.02112 5.91018 6.82087 -2.279726 2.282471 -0.918798
3.20568 5.50386 14.27506 0.016275 0.002090 -0.004475
1.41996 8.32203 11.25927 0.001586 0.001267 0.015631
3.62309 7.91999 9.76286 1.947666 -1.904590 -0.299593
1.02112 5.91018 9.76286 -1.881717 1.945693 -0.368203
3.23395 5.52098 11.27110 0.012713 0.002490 0.012211
1.31720 8.21607 8.29186 1.723408 1.735011 -0.134378
3.69720 7.82818 12.75083 -0.005376 0.001687 -0.002039
0.94370 6.02170 12.72373 -0.012664 0.003258 0.014255
3.32701 5.61410 8.29186 -1.740843 -1.730088 -0.136581
1.31720 8.21607 5.34987 -0.361578 -0.357812 -0.219979
3.66628 7.95078 15.73557 0.013666 -0.006423 0.000494
1.12253 6.08647 15.64711 -0.030618 0.018701 -0.014649
3.32701 5.61410 5.34987 0.351194 0.358260 -0.220309
1.38779 12.93640 14.19296 -0.006916 0.004754 -0.003686
3.62309 12.53177 6.82087 2.297775 -2.282929 -0.914084
1.02112 10.52196 6.82087 -2.281655 2.291020 -0.920829
3.26032 10.13908 14.23091 0.012876 0.006452 -0.004443
1.40964 12.92722 11.26284 -0.000364 0.002442 0.011480
3.62309 12.53177 9.76286 2.011330 -1.938562 -0.340923
1.02112 10.52196 9.76286 -1.918156 1.971842 -0.358977
3.24954 10.15142 11.25199 0.004068 0.002015 0.013102
1.31720 12.82785 8.29186 1.710401 1.719371 -0.156359
3.72999 12.45362 12.72075 -0.006967 -0.004924 -0.006107
0.94277 10.62827 12.72347 -0.013595 -0.008633 -0.001343
3.32701 10.22588 8.29186 -1.698746 -1.700772 -0.178000
1.31720 12.82785 5.34987 -0.367718 -0.362957 -0.219288
3.72455 12.56994 15.63755 0.011243 -0.014236 -0.013816
1.15196 10.73911 15.65724 -0.016807 0.013106 -0.017318
3.32701 10.22588 5.34987 0.352318 0.349474 -0.223059
6.00276 3.63942 14.25774 0.008200 -0.001582 -0.006634
8.23487 3.30821 6.82087 2.273269 -2.290298 -0.915471
5.63290 1.29840 6.82087 -2.281037 2.279430 -0.927888
7.88414 0.96306 14.26170 -0.002847 -0.001056 -0.009718
6.01245 3.69521 11.26181 0.009396 -0.002463 0.013009
8.23487 3.30821 9.76286 1.950813 -1.921467 -0.322120
5.63290 1.29840 9.76286 -1.910015 1.893807 -0.332190
7.85496 0.92096 11.25099 -0.010374 -0.001920 0.012434
5.92898 3.60429 8.29186 1.738634 1.742722 -0.143614
8.33789 3.23937 12.73050 0.003170 -0.002264 0.000673
5.54203 1.38942 12.74993 -0.005308 0.000132 -0.002368
7.93879 1.00232 8.29186 -1.719073 -1.721799 -0.159085
5.92898 3.60429 5.34987 -0.352761 -0.346449 -0.217961
8.41298 3.47396 15.62506 -0.001943 -0.002103 -0.000005
5.50190 1.20237 15.72938 -0.002599 -0.004099 -0.008495
7.93879 1.00232 5.34987 0.355687 0.354061 -0.216260
5.98285 8.27496 14.24125 0.061665 0.061813 0.123160
8.23487 7.91999 6.82087 2.275809 -2.283712 -0.918525
5.63290 5.91018 6.82087 -2.280225 2.279715 -0.929757
7.80008 5.53964 14.23088 0.011045 0.000463 0.014543
6.01679 8.29758 11.26545 0.008047 -0.002943 0.014576
8.23487 7.91999 9.76286 1.932506 -1.931388 -0.302465
5.63290 5.91018 9.76286 -1.900097 1.899999 -0.325568
7.84181 5.52384 11.27304 -0.005450 0.002658 0.015525
5.92898 8.21607 8.29186 1.743499 1.738953 -0.124818
8.32236 7.81632 12.73880 -0.002747 -0.001550 -0.006999
5.51689 5.98432 12.75464 -0.004420 0.004239 0.000225
7.93879 5.61410 8.29186 -1.714149 -1.714238 -0.145872
5.92898 8.21607 5.34987 -0.356673 -0.361769 -0.220479
8.33852 7.93954 15.71561 -0.390374 0.014849 -0.179147
5.61618 5.99197 15.74908 0.015430 0.010245 -0.004897
7.93879 5.61410 5.34987 0.359158 0.359832 -0.221690
6.05310 12.94215 14.19108 -0.008805 0.001062 -0.005553
8.23487 12.53177 6.82087 2.274994 -2.280299 -0.924049
5.63290 10.52196 6.82087 -2.281240 2.290028 -0.916841
7.81260 10.07870 14.25752 -0.048065 -0.038919 0.069961
6.02874 12.92806 11.26895 0.002780 -0.000146 0.013869
8.23487 12.53177 9.76286 1.881990 -1.956917 -0.325257
5.63290 10.52196 9.76286 -1.912368 1.978544 -0.289691
7.84610 10.12379 11.27264 -0.009578 0.000651 0.010896
5.92898 12.82785 8.29186 1.725573 1.722050 -0.145395
8.32140 12.43443 12.74025 0.008374 -0.011751 0.006433
5.55282 10.60915 12.70994 -0.004293 -0.001820 -0.000205
7.93879 10.22588 8.29186 -1.739637 -1.756526 -0.113988
5.92898 12.82785 5.34987 -0.354365 -0.355918 -0.214763
8.13277 12.40091 15.71276 0.021853 -0.021797 -0.019761
5.69026 10.64793 15.65740 0.056987 -0.090653 0.043102
7.93879 10.22588 5.34987 0.363652 0.350301 -0.220499
10.68461 3.73715 14.21141 -0.009194 0.005654 0.011890
12.84665 3.30821 6.82087 2.290911 -2.296791 -0.916230
10.24468 1.29840 6.82087 -2.289555 2.279320 -0.923956
12.43640 0.85863 14.20476 -0.006257 0.005129 0.006881
10.63754 3.70223 11.25881 -0.004296 0.002288 0.018085
12.84665 3.30821 9.76286 1.970371 -1.999261 -0.376426
10.24468 1.29840 9.76286 -1.910046 1.946369 -0.340290
12.45365 0.89794 11.26989 -0.006007 -0.002360 0.018154
10.54076 3.60429 8.29186 1.725026 1.727841 -0.154510
12.92941 3.20337 12.70888 0.004855 0.001037 0.002635
10.15897 1.40011 12.72859 0.015601 -0.001141 -0.005262
12.55057 1.00232 8.29186 -1.722319 -1.726173 -0.142988
10.54076 3.60429 5.34987 -0.352368 -0.353368 -0.219617
12.71147 3.11641 15.61693 0.001243 0.008819 0.010036
10.31147 1.45277 15.69173 -0.005333 0.005859 -0.010642
12.55057 1.00232 5.34987 0.354008 0.357508 -0.216923
10.63988 8.28518 14.22865 0.010519 0.005057 0.044420
12.84665 7.91999 6.82087 2.284344 -2.280887 -0.921346
10.24468 5.91018 6.82087 -2.291958 2.283491 -0.916215
12.52701 5.50289 14.21979 0.016168 0.012689 0.020120
10.62883 8.30476 11.26803 -0.003702 0.003777 0.034266
12.84665 7.91999 9.76286 1.959569 -1.931991 -0.326690
10.24468 5.91018 9.76286 -2.014957 1.989019 -0.296698
12.47004 5.53140 11.24965 -0.004651 -0.000210 0.013704
10.54076 8.21607 8.29186 1.725000 1.708646 -0.168342
12.93923 7.84690 12.71988 0.006756 0.001865 -0.002241
10.16239 6.00305 12.73389 0.006687 0.004786 0.006621
12.55057 5.61410 8.29186 -1.706176 -1.693806 -0.164222
10.54076 8.21607 5.34987 -0.350330 -0.361049 -0.225441
12.77109 7.78081 15.66240 -0.107790 -0.021001 0.030021
10.15468 5.88018 15.66706 0.001320 0.032159 0.005042
12.55057 5.61410 5.34987 0.358702 0.364031 -0.223144
10.55187 12.90769 14.25849 -0.000529 -0.021731 -0.000076
12.84665 12.53177 6.82087 2.281177 -2.275024 -0.925535
10.24468 10.52196 6.82087 -2.286442 2.288139 -0.926333
12.47858 10.13224 14.29842 -0.090563 -0.081984 0.188891
10.62077 12.90886 11.25237 -0.008305 -0.001270 0.014299
12.84665 12.53177 9.76286 1.938116 -1.901137 -0.346141
10.24468 10.52196 9.76286 -1.958592 1.898522 -0.302250
12.46284 10.14296 11.25299 -0.007650 -0.002715 0.021275
10.54076 12.82785 8.29186 1.731483 1.711676 -0.155541
12.91196 12.42633 12.74613 0.008729 -0.010676 0.000863
10.14813 10.59391 12.74591 0.016919 0.001155 -0.002947
12.55057 10.22588 8.29186 -1.732630 -1.736232 -0.166641
10.54076 12.82785 5.34987 -0.346009 -0.358324 -0.218747
12.94441 12.61618 15.68825 0.001771 0.000674 -0.005813
10.20628 10.54118 15.70052 -0.024500 0.024380 -0.008996
12.55057 10.22588 5.34987 0.352760 0.347585 -0.223843
6.42373 8.81353 17.51871 -0.168506 0.214607 1.178527
1.46616 4.15022 17.36014 -0.071341 0.048422 0.039912
1.50695 8.80855 17.38067 0.004738 -0.186855 0.089287
2.02253 13.43353 17.48982 -0.004015 0.013246 -0.039348
6.45937 3.76309 17.34934 0.004768 0.002519 -0.005695
7.72163 0.76630 17.32673 -0.013016 -0.007879 -0.019728
12.16332 4.89132 17.43783 0.004262 -0.056533 0.048046
12.64481 9.90787 17.27516 -0.053989 -0.056061 -0.041288
10.88203 13.24287 17.40126 0.010450 -0.000273 -0.007546
10.01779 8.46723 17.50359 0.864409 0.425730 -0.465998
5.92754 9.00017 19.19926 0.345018 -0.252348 -1.239739
4.94185 7.49319 19.70728 -0.140078 0.081161 -0.117480
7.35581 9.23011 20.40422 -0.131572 0.065752 -0.148578
4.88967 10.55195 19.24625 -0.267492 0.090753 -0.014185
10.36056 7.58671 18.58045 0.591791 0.701320 -0.210134
4.11649 7.34421 19.00255 -0.135784 -0.093455 -0.107881
5.54053 6.57797 19.70737 0.158765 -0.157960 -0.065750
4.50057 7.59498 20.71176 0.068840 0.138154 0.003107
7.95282 8.32048 20.49239 0.235309 -0.164782 -0.026429
7.98962 10.06026 20.08099 0.264817 0.101859 -0.017344
6.98411 9.47194 21.41747 -0.122738 -0.024672 -0.199954
4.47237 10.72618 20.25015 0.054637 -0.055126 0.043863
5.47087 11.43286 18.95669 0.123562 0.119616 -0.054576
4.04858 10.45336 18.55077 -0.133473 0.012083 -0.101943
9.17863 8.23315 16.99013 0.224127 -0.220332 0.075534
0.64478 4.63250 17.59643 0.078082 -0.047998 -0.025490
1.63474 7.89781 17.71795 -0.031940 0.168797 -0.055469
2.64438 12.86212 17.97318 0.013620 -0.008560 0.009639
6.85264 2.90559 17.62005 0.004186 0.004087 -0.003189
8.59623 0.45404 17.63909 0.000960 -0.004378 0.000035
12.28654 4.06533 17.94535 -0.016986 0.077490 -0.033970
13.57566 9.59992 17.44844 -0.023721 0.007535 -0.008793
11.30433 12.46956 17.82158 -0.010121 -0.001204 -0.003413
9.91255 6.60941 18.46345 -0.336375 -0.456009 0.000222
11.45292 7.47649 18.56021 0.006758 -0.157907 0.071212
10.09270 8.07585 19.52464 -0.215602 -0.131466 0.199773
-----------------------------------------------------------------------------------
total drift: 0.028101 0.060167 -0.207482
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2065.2683047253 eV
energy without entropy= -2065.1576069146 energy(sigma->0) = -2065.23140546
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.4 %
volume of typ 2: 5.3 %
volume of typ 3: 0.1 %
volume of typ 4: 0.2 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 2.281 6.560 2.223 11.064
2 2.267 6.575 2.113 10.955
3 2.270 6.544 2.125 10.939
4 2.282 6.622 2.177 11.081
5 2.269 6.587 2.130 10.987
6 2.265 6.565 2.086 10.916
7 2.207 6.432 2.140 10.779
8 2.280 6.558 2.251 11.089
9 2.280 6.556 2.233 11.070
10 2.267 6.575 2.113 10.955
11 2.269 6.541 2.124 10.935
12 2.284 6.627 2.185 11.096
13 2.269 6.587 2.129 10.986
14 2.269 6.574 2.109 10.952
15 2.207 6.433 2.140 10.779
16 2.283 6.565 2.232 11.080
17 2.277 6.547 2.217 11.041
18 2.267 6.575 2.113 10.955
19 2.269 6.539 2.122 10.931
20 2.283 6.625 2.183 11.091
21 2.269 6.587 2.129 10.985
22 2.269 6.577 2.099 10.944
23 2.207 6.432 2.140 10.779
24 2.271 6.563 2.215 11.049
25 2.274 6.537 2.194 11.006
26 2.267 6.575 2.113 10.955
27 2.269 6.535 2.121 10.925
28 2.282 6.622 2.176 11.080
29 2.269 6.587 2.128 10.984
30 2.266 6.565 2.095 10.926
31 2.207 6.432 2.140 10.779
32 2.281 6.557 2.250 11.088
33 2.272 6.532 2.195 10.999
34 2.267 6.575 2.113 10.955
35 2.268 6.534 2.123 10.926
36 2.282 6.621 2.175 11.077
37 2.269 6.587 2.128 10.984
38 2.267 6.570 2.096 10.933
39 2.207 6.433 2.140 10.779
40 2.266 6.542 2.197 11.006
41 2.278 6.550 2.225 11.053
42 2.267 6.575 2.113 10.955
43 2.271 6.548 2.124 10.943
44 2.284 6.625 2.181 11.090
45 2.269 6.587 2.130 10.987
46 2.268 6.573 2.104 10.945
47 2.207 6.433 2.140 10.779
48 2.283 6.557 2.241 11.081
49 2.278 6.550 2.225 11.054
50 2.267 6.575 2.113 10.955
51 2.270 6.542 2.126 10.938
52 2.284 6.628 2.189 11.100
53 2.269 6.587 2.129 10.985
54 2.272 6.583 2.118 10.973
55 2.207 6.433 2.140 10.779
56 2.281 6.564 2.249 11.094
57 2.273 6.542 2.174 10.988
58 2.267 6.575 2.113 10.955
59 2.268 6.539 2.115 10.923
60 2.283 6.621 2.171 11.076
61 2.269 6.587 2.130 10.986
62 2.266 6.555 2.089 10.910
63 2.207 6.432 2.140 10.779
64 2.253 6.517 2.138 10.908
65 2.274 6.537 2.207 11.017
66 2.267 6.575 2.113 10.955
67 2.269 6.537 2.122 10.927
68 2.283 6.624 2.182 11.089
69 2.269 6.587 2.129 10.984
70 2.269 6.574 2.103 10.946
71 2.207 6.433 2.140 10.779
72 2.282 6.563 2.237 11.082
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 1.267 2.844 0.003 4.114
77 1.265 2.852 0.003 4.119
78 1.267 2.842 0.003 4.112
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 4.107
87 1.279 2.820 0.004 4.103
88 1.274 2.792 0.003 4.070
89 1.266 2.866 0.004 4.136
90 1.267 2.849 0.003 4.119
91 1.267 2.849 0.003 4.119
92 1.267 2.840 0.003 4.110
93 1.265 2.849 0.003 4.117
94 1.267 2.842 0.003 4.113
95 1.267 2.842 0.003 4.113
96 1.265 2.854 0.003 4.122
97 1.267 2.858 0.003 4.128
98 1.267 2.843 0.003 4.113
99 1.267 2.848 0.003 4.118
100 1.267 2.858 0.003 4.128
101 1.274 2.792 0.003 4.070
102 1.275 2.825 0.004 4.104
103 1.279 2.807 0.004 4.090
104 1.274 2.792 0.003 4.070
105 1.267 2.858 0.004 4.129
106 1.267 2.849 0.003 4.119
107 1.267 2.849 0.003 4.119
108 1.267 2.841 0.003 4.110
109 1.265 2.847 0.003 4.116
110 1.267 2.845 0.003 4.115
111 1.268 2.842 0.003 4.112
112 1.265 2.860 0.003 4.129
113 1.267 2.858 0.003 4.128
114 1.267 2.846 0.003 4.116
115 1.268 2.842 0.003 4.113
116 1.267 2.859 0.003 4.129
117 1.274 2.792 0.003 4.070
118 1.279 2.813 0.004 4.096
119 1.278 2.821 0.004 4.102
120 1.274 2.792 0.003 4.070
121 1.265 2.857 0.004 4.125
122 1.267 2.849 0.003 4.119
123 1.267 2.849 0.003 4.119
124 1.264 2.860 0.004 4.127
125 1.265 2.850 0.003 4.118
126 1.267 2.844 0.003 4.115
127 1.268 2.840 0.003 4.111
128 1.265 2.855 0.003 4.122
129 1.267 2.858 0.003 4.128
130 1.267 2.845 0.003 4.116
131 1.267 2.842 0.003 4.112
132 1.267 2.858 0.003 4.128
133 1.274 2.792 0.003 4.069
134 1.280 2.807 0.004 4.091
135 1.276 2.826 0.004 4.106
136 1.274 2.792 0.003 4.070
137 1.265 2.857 0.004 4.126
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 2.840 0.003 4.111
144 1.265 2.851 0.003 4.120
145 1.267 2.858 0.003 4.128
146 1.268 2.842 0.003 4.113
147 1.268 2.839 0.003 4.110
148 1.267 2.858 0.003 4.128
149 1.274 2.792 0.003 4.070
150 1.271 2.839 0.003 4.113
151 1.275 2.826 0.004 4.105
152 1.274 2.792 0.003 4.070
153 1.269 2.841 0.003 4.113
154 1.267 2.849 0.003 4.119
155 1.267 2.849 0.003 4.119
156 1.267 2.844 0.003 4.114
157 1.265 2.859 0.003 4.127
158 1.267 2.841 0.003 4.112
159 1.267 2.847 0.003 4.117
160 1.265 2.854 0.003 4.122
161 1.267 2.858 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 2.822 0.004 4.102
167 1.279 2.812 0.004 4.095
168 1.274 2.792 0.003 4.070
169 1.269 2.844 0.003 4.116
170 1.267 2.849 0.003 4.119
171 1.267 2.849 0.003 4.119
172 1.269 2.845 0.003 4.117
173 1.266 2.854 0.003 4.123
174 1.267 2.845 0.003 4.115
175 1.267 2.843 0.003 4.113
176 1.265 2.852 0.003 4.121
177 1.267 2.858 0.003 4.128
178 1.267 2.847 0.003 4.118
179 1.267 2.847 0.003 4.117
180 1.267 2.859 0.003 4.128
181 1.274 2.792 0.003 4.070
182 1.280 2.811 0.004 4.095
183 1.277 2.822 0.004 4.103
184 1.274 2.792 0.003 4.070
185 1.270 2.831 0.003 4.104
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 2.848 0.003 4.116
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 1.268 2.846 0.003 4.117
195 1.267 2.844 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 2.811 0.004 4.092
199 1.277 2.826 0.004 4.107
200 1.274 2.792 0.003 4.070
201 1.265 2.857 0.004 4.125
202 1.267 2.849 0.003 4.119
203 1.267 2.849 0.003 4.119
204 1.263 2.850 0.003 4.116
205 1.265 2.855 0.003 4.123
206 1.267 2.844 0.003 4.114
207 1.268 2.842 0.003 4.113
208 1.266 2.843 0.003 4.112
209 1.267 2.858 0.003 4.128
210 1.267 2.843 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 2.819 0.004 4.100
215 1.276 2.826 0.004 4.105
216 1.274 2.792 0.003 4.070
217 1.256 2.849 0.003 4.107
218 1.260 2.881 0.009 4.150
219 1.256 2.888 0.009 4.152
220 1.259 2.886 0.009 4.153
221 1.258 2.884 0.008 4.151
222 1.256 2.890 0.008 4.154
223 1.259 2.878 0.009 4.146
224 1.259 2.882 0.008 4.149
225 1.256 2.890 0.009 4.155
226 1.240 2.925 0.014 4.179
227 0.682 0.940 0.218 1.840
228 0.672 1.508 0.017 2.197
229 0.672 1.504 0.017 2.194
230 0.674 1.506 0.017 2.197
231 0.672 1.464 0.039 2.175
232 0.162 0.002 0.000 0.165
233 0.162 0.002 0.000 0.165
234 0.162 0.002 0.000 0.164
235 0.164 0.002 0.000 0.166
236 0.163 0.002 0.000 0.165
237 0.161 0.002 0.000 0.163
238 0.162 0.002 0.000 0.164
239 0.162 0.002 0.000 0.165
240 0.162 0.002 0.000 0.165
241 0.138 0.006 0.000 0.145
242 0.150 0.006 0.000 0.156
243 0.153 0.005 0.000 0.158
244 0.154 0.006 0.000 0.160
245 0.148 0.006 0.000 0.154
246 0.150 0.006 0.000 0.156
247 0.153 0.006 0.000 0.159
248 0.141 0.005 0.000 0.147
249 0.152 0.006 0.000 0.158
250 0.169 0.002 0.000 0.171
251 0.166 0.002 0.000 0.169
252 0.168 0.002 0.000 0.170
--------------------------------------------------
tot 364.99 916.47 155.83 1437.30
total amount of memory used by VASP MPI-rank0 808364. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 37257. 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): 3889.295
User time (sec): 3383.221
System time (sec): 506.074
Elapsed time (sec): 3887.065
Maximum memory used (kb): 1431948.
Average memory used (kb): N/A
Minor page faults: 947587
Major page faults: 0
Voluntary context switches: 45893