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 04:57:10
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 0.999 0.163 0.581- 182 1.79 87 1.82 172 1.96 73 2.02 178 2.17 83 2.20 3 3.10 8 3.37
24 3.45
2 0.171 0.333 0.272- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.007 0.167 0.456- 83 1.85 178 1.87 77 1.95 176 2.01 79 2.14 174 2.17 5 3.09 1 3.10
4 0.171 0.333 0.390- 78 1.84 95 1.84 96 1.98 77 1.99 100 2.05 81 2.05 2 2.94 6 2.98
5 0.005 0.167 0.331- 180 1.84 81 1.84 79 2.05 174 2.05 75 2.05 170 2.05 7 2.94 3 3.09
6 0.173 0.336 0.511- 96 1.93 99 1.96 92 1.96 82 1.97 77 1.99 73 2.02 8 2.96 4 2.98
7 0.005 0.167 0.212- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.164 0.321 0.630- 218 1.84 86 1.86 73 1.86 103 1.97 92 2.02 6 2.96 1 3.37 25 3.44
9 0.005 0.502 0.582- 103 1.80 198 1.81 188 1.98 89 1.98 194 2.20 99 2.21 11 3.11 16 3.34
56 3.34
10 0.171 0.667 0.272- 90 1.84 107 1.84 120 2.05 101 2.05 116 2.05 97 2.05 12 2.94
11 0.006 0.503 0.456- 194 1.86 99 1.86 93 1.95 192 2.00 190 2.16 95 2.17 13 3.10 9 3.11
12 0.171 0.667 0.390- 94 1.84 111 1.84 93 1.97 112 1.99 116 2.05 97 2.05 10 2.94 14 2.99
13 0.005 0.500 0.331- 97 1.84 196 1.84 190 2.05 95 2.05 186 2.05 91 2.05 15 2.94 11 3.10
14 0.176 0.672 0.511- 112 1.92 108 1.92 115 1.96 98 1.97 89 2.02 93 2.02 16 2.94 12 2.99
43 3.47
15 0.005 0.500 0.212- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.163 0.664 0.629- 89 1.86 219 1.87 119 1.88 102 1.92 108 2.02 14 2.94 9 3.34 17 3.46
33 3.48
17 0.004 0.838 0.583- 214 1.80 119 1.81 105 1.96 204 1.99 210 2.18 115 2.25 19 3.13 24 3.32
64 3.36 72 3.46 16 3.46
18 0.171 1.000 0.272- 75 1.84 106 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.004 0.832 0.457- 115 1.85 210 1.87 208 1.95 109 2.00 206 2.17 111 2.17 21 3.11 17 3.13
20 0.171 1.000 0.390- 79 1.84 110 1.84 109 1.98 80 1.98 84 2.05 113 2.05 18 2.94 22 2.95
21 0.005 0.833 0.331- 212 1.84 113 1.84 206 2.05 111 2.05 107 2.05 202 2.05 23 2.94 19 3.11
22 0.174 0.002 0.509- 80 1.93 114 1.96 109 1.97 76 1.97 83 1.97 105 2.00 20 2.95 24 2.99
23 0.005 0.833 0.212- 216 1.84 117 1.84 202 2.05 107 2.05 21 2.94
24 0.163 0.997 0.630- 220 1.84 87 1.87 105 1.90 118 1.95 76 2.00 22 2.99 17 3.32 1 3.45
25 0.336 0.162 0.584- 135 1.81 86 1.82 76 1.95 121 2.01 131 2.21 82 2.24 27 3.14 32 3.35
48 3.43 8 3.44
26 0.505 0.333 0.272- 122 1.84 139 1.84 133 2.05 152 2.05 129 2.05 148 2.05 28 2.94
27 0.340 0.169 0.457- 82 1.86 131 1.86 125 1.93 80 2.01 78 2.18 127 2.19 29 3.13 25 3.14
28 0.505 0.333 0.390- 126 1.84 143 1.84 125 1.98 144 1.99 129 2.05 148 2.05 26 2.94 30 3.01
29 0.338 0.167 0.331- 84 1.84 129 1.84 127 2.05 78 2.05 74 2.05 123 2.05 31 2.94 27 3.13
30 0.508 0.336 0.512- 140 1.91 144 1.94 130 1.96 147 1.97 125 2.03 121 2.04 32 2.96 28 3.01
31 0.338 0.167 0.212- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.493 0.326 0.631- 221 1.83 121 1.86 151 1.87 134 1.95 140 2.08 30 2.96 25 3.35 33 3.44
33 0.334 0.499 0.584- 102 1.80 151 1.83 92 1.98 137 1.99 98 2.22 147 2.24 35 3.14 40 3.32
32 3.44 16 3.48
34 0.505 0.667 0.272- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.339 0.501 0.457- 147 1.86 98 1.86 141 1.95 96 1.99 94 2.18 143 2.18 37 3.13 33 3.14
36 0.505 0.667 0.390- 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 0.338 0.500 0.331- 145 1.84 100 1.84 94 2.05 143 2.05 90 2.05 139 2.05 39 2.94 35 3.13
38 0.505 0.667 0.510- 156 1.93 160 1.94 163 1.96 146 1.97 141 1.98 137 2.02 40 2.97 36 2.98
39 0.338 0.500 0.212- 149 1.84 104 1.84 90 2.05 139 2.05 37 2.94
40 0.494 0.658 0.630- 217 1.81 137 1.87 167 1.91 150 1.93 156 2.03 38 2.97 33 3.32
41 0.340 0.837 0.581- 118 1.79 167 1.81 153 1.98 108 2.01 114 2.18 163 2.22 43 3.11
42 0.505 1.000 0.272- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.339 0.834 0.456- 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 3.47
44 0.505 1.000 0.390- 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 0.338 0.833 0.331- 116 1.84 161 1.84 110 2.05 159 2.05 106 2.05 155 2.05 47 2.94 43 3.09
46 0.503 0.998 0.511- 153 1.88 157 1.95 162 1.97 131 1.97 128 2.02 124 2.05 48 2.96 44 3.00
47 0.338 0.833 0.212- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.514 0.011 0.630- 222 1.85 124 1.85 135 1.88 166 1.91 153 2.11 46 2.96 49 3.38 25 3.43
65 3.46
49 0.677 0.172 0.582- 134 1.80 183 1.81 169 1.96 124 2.02 179 2.20 130 2.21 51 3.12 48 3.38
72 3.45
50 0.838 0.333 0.272- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.670 0.165 0.456- 130 1.86 179 1.86 128 1.93 173 2.02 126 2.17 175 2.17 53 3.11 49 3.12
52 0.838 0.333 0.390- 191 1.84 174 1.84 173 1.97 192 1.98 177 2.05 196 2.05 54 2.93 50 2.94
53 0.671 0.167 0.331- 177 1.84 132 1.84 175 2.05 126 2.05 171 2.05 122 2.05 55 2.94 51 3.11
54 0.839 0.333 0.508- 173 1.92 192 1.94 178 1.96 169 1.96 195 1.97 188 2.03 52 2.93 56 2.98
55 0.671 0.167 0.212- 181 1.84 136 1.84 171 2.05 122 2.05 53 2.94
56 0.844 0.343 0.629- 223 1.86 188 1.86 199 1.88 182 1.94 169 1.99 54 2.98 9 3.34 57 3.44
57 0.671 0.501 0.582- 150 1.80 199 1.81 185 2.00 140 2.01 146 2.18 195 2.20 59 3.11 56 3.44
58 0.838 0.667 0.272- 186 1.84 203 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.672 0.500 0.456- 195 1.86 146 1.87 189 1.97 144 1.98 191 2.16 142 2.17 61 3.10 57 3.11
60 0.838 0.667 0.390- 190 1.84 207 1.84 208 1.98 189 1.99 193 2.05 212 2.05 58 2.94 62 3.01
61 0.671 0.500 0.331- 193 1.84 148 1.84 191 2.05 142 2.05 138 2.05 187 2.05 63 2.94 59 3.10
62 0.836 0.665 0.512- 185 1.91 189 1.96 211 1.96 194 1.97 208 2.02 204 2.03 64 2.98 60 3.01
63 0.671 0.500 0.212- 197 1.84 152 1.84 187 2.05 138 2.05 61 2.94
64 0.845 0.677 0.632- 224 1.84 204 1.87 215 1.87 198 1.94 185 2.09 62 2.98 17 3.36 65 3.47
65 0.665 0.830 0.584- 166 1.79 215 1.83 156 1.96 201 2.01 162 2.21 211 2.25 67 3.15 72 3.36
48 3.46 64 3.47
66 0.838 1.000 0.272- 171 1.84 202 1.84 184 2.05 213 2.05 180 2.05 209 2.05 68 2.94
67 0.673 0.834 0.457- 211 1.86 162 1.86 205 1.94 160 2.00 207 2.18 158 2.18 69 3.12 65 3.15
68 0.838 1.000 0.390- 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 0.671 0.833 0.331- 209 1.84 164 1.84 207 2.05 158 2.05 203 2.05 154 2.05 71 2.94 67 3.12
70 0.839 0.002 0.510- 172 1.91 176 1.93 179 1.96 210 1.97 205 1.99 201 2.08 68 2.97 72 2.98
71 0.671 0.833 0.212- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.826 0.992 0.630- 225 1.84 201 1.85 183 1.89 214 1.91 172 2.08 70 2.98 65 3.36 49 3.45
17 3.46
73 0.101 0.267 0.571- 8 1.86 1 2.02 6 2.02
74 0.265 0.239 0.272- 2 1.84 31 2.05 29 2.05
75 0.077 0.094 0.272- 18 1.84 7 2.05 5 2.05
76 0.235 0.066 0.572- 25 1.95 22 1.97 24 2.00
77 0.105 0.267 0.451- 3 1.95 4 1.99 6 1.99
78 0.265 0.239 0.390- 4 1.84 29 2.05 27 2.18
79 0.077 0.094 0.390- 20 1.84 5 2.05 3 2.14
80 0.238 0.067 0.451- 22 1.93 20 1.98 27 2.01
81 0.099 0.261 0.331- 5 1.84 4 2.05 2 2.05
82 0.271 0.233 0.511- 27 1.86 6 1.97 25 2.24
83 0.070 0.100 0.510- 3 1.85 22 1.97 1 2.20
84 0.244 0.073 0.331- 29 1.84 20 2.05 18 2.05
85 0.099 0.261 0.212- 7 1.84 2 2.05
86 0.269 0.237 0.631- 25 1.82 8 1.86
87 0.076 0.101 0.629- 1 1.82 24 1.87
88 0.244 0.073 0.212- 31 1.84 18 2.05
89 0.102 0.606 0.571- 16 1.86 9 1.98 14 2.02
90 0.265 0.573 0.272- 10 1.84 39 2.05 37 2.05
91 0.077 0.427 0.272- 2 1.84 15 2.05 13 2.05
92 0.235 0.397 0.573- 6 1.96 33 1.98 8 2.02
93 0.106 0.602 0.451- 11 1.95 12 1.97 14 2.02
94 0.265 0.573 0.390- 12 1.84 37 2.05 35 2.18
95 0.077 0.427 0.390- 4 1.84 13 2.05 11 2.17
96 0.237 0.399 0.451- 6 1.93 4 1.98 35 1.99
97 0.099 0.594 0.331- 13 1.84 12 2.05 10 2.05
98 0.271 0.566 0.511- 35 1.86 14 1.97 33 2.22
99 0.072 0.435 0.510- 11 1.86 6 1.96 9 2.21
100 0.244 0.406 0.331- 37 1.84 4 2.05 2 2.05
101 0.099 0.594 0.212- 15 1.84 10 2.05
102 0.269 0.574 0.630- 33 1.80 16 1.92
103 0.084 0.439 0.628- 9 1.80 8 1.97
104 0.244 0.406 0.212- 39 1.84 2 2.05
105 0.105 0.935 0.570- 24 1.90 17 1.96 22 2.00
106 0.265 0.906 0.272- 18 1.84 47 2.05 45 2.05
107 0.077 0.761 0.272- 10 1.84 23 2.05 21 2.05
108 0.239 0.733 0.571- 14 1.92 41 2.01 16 2.02
109 0.105 0.934 0.451- 22 1.97 20 1.98 19 2.00
110 0.265 0.906 0.390- 20 1.84 45 2.05 43 2.16
111 0.077 0.761 0.390- 12 1.84 21 2.05 19 2.17
112 0.238 0.734 0.451- 14 1.92 43 1.98 12 1.99
113 0.099 0.927 0.331- 21 1.84 20 2.05 18 2.05
114 0.273 0.900 0.510- 43 1.87 22 1.96 41 2.18
115 0.072 0.768 0.510- 19 1.85 14 1.96 17 2.25
116 0.244 0.739 0.331- 45 1.84 12 2.05 10 2.05
117 0.099 0.927 0.212- 23 1.84 18 2.05
118 0.273 0.909 0.628- 41 1.79 24 1.95
119 0.082 0.774 0.629- 17 1.81 16 1.88
120 0.244 0.739 0.212- 47 1.84 10 2.05
121 0.438 0.263 0.572- 32 1.86 25 2.01 30 2.04
122 0.599 0.239 0.272- 26 1.84 55 2.05 53 2.05
123 0.411 0.094 0.272- 42 1.84 31 2.05 29 2.05
124 0.574 0.070 0.572- 48 1.85 49 2.02 46 2.05
125 0.438 0.267 0.451- 27 1.93 28 1.98 30 2.03
126 0.599 0.239 0.390- 28 1.84 53 2.05 51 2.17
127 0.411 0.094 0.390- 44 1.84 29 2.05 27 2.19
128 0.572 0.067 0.450- 51 1.93 44 1.98 46 2.02
129 0.432 0.261 0.331- 29 1.84 28 2.05 26 2.05
130 0.606 0.234 0.510- 51 1.86 30 1.96 49 2.21
131 0.405 0.101 0.511- 27 1.86 46 1.97 25 2.21
132 0.577 0.073 0.331- 53 1.84 44 2.05 42 2.05
133 0.432 0.261 0.212- 31 1.84 26 2.05
134 0.612 0.251 0.627- 49 1.80 32 1.95
135 0.401 0.087 0.631- 25 1.81 48 1.88
136 0.577 0.073 0.212- 55 1.84 42 2.05
137 0.436 0.598 0.571- 40 1.87 33 1.99 38 2.02
138 0.599 0.573 0.272- 34 1.84 63 2.05 61 2.05
139 0.411 0.427 0.272- 26 1.84 39 2.05 37 2.05
140 0.568 0.401 0.571- 30 1.91 57 2.01 32 2.08
141 0.438 0.600 0.451- 35 1.95 38 1.98 36 1.99
142 0.599 0.573 0.390- 36 1.84 61 2.05 59 2.17
143 0.411 0.427 0.390- 28 1.84 37 2.05 35 2.18
144 0.571 0.399 0.451- 30 1.94 59 1.98 28 1.99
145 0.432 0.594 0.331- 37 1.84 36 2.05 34 2.05
146 0.605 0.565 0.510- 59 1.87 38 1.97 57 2.18
147 0.403 0.432 0.511- 35 1.86 30 1.97 33 2.24
148 0.577 0.406 0.331- 61 1.84 28 2.05 26 2.05
149 0.432 0.594 0.212- 39 1.84 34 2.05
150 0.607 0.577 0.629- 57 1.80 40 1.93
151 0.410 0.433 0.632- 33 1.83 32 1.87
152 0.577 0.406 0.212- 63 1.84 26 2.05
153 0.441 0.936 0.569- 46 1.88 41 1.98 48 2.11
154 0.599 0.906 0.272- 42 1.84 71 2.05 69 2.05
155 0.411 0.761 0.272- 34 1.84 47 2.05 45 2.05
156 0.567 0.729 0.571- 38 1.93 65 1.96 40 2.03
157 0.439 0.935 0.451- 46 1.95 43 1.96 44 1.98
158 0.599 0.906 0.390- 44 1.84 69 2.05 67 2.18
159 0.411 0.761 0.390- 36 1.84 45 2.05 43 2.15
160 0.570 0.732 0.451- 38 1.94 36 1.98 67 2.00
161 0.432 0.927 0.331- 45 1.84 44 2.05 42 2.05
162 0.605 0.899 0.511- 67 1.86 46 1.97 65 2.21
163 0.405 0.767 0.509- 43 1.86 38 1.96 41 2.22
164 0.577 0.739 0.331- 69 1.84 36 2.05 34 2.05
165 0.432 0.927 0.212- 47 1.84 42 2.05
166 0.591 0.896 0.630- 65 1.79 48 1.91
167 0.415 0.770 0.628- 41 1.81 40 1.91
168 0.577 0.739 0.212- 71 1.84 34 2.05
169 0.776 0.271 0.570- 49 1.96 54 1.96 56 1.99
170 0.932 0.239 0.272- 50 1.84 7 2.05 5 2.05
171 0.744 0.094 0.272- 66 1.84 55 2.05 53 2.05
172 0.902 0.062 0.570- 70 1.91 1 1.96 72 2.08
173 0.773 0.268 0.451- 54 1.92 52 1.97 51 2.02
174 0.932 0.239 0.390- 52 1.84 5 2.05 3 2.17
175 0.744 0.094 0.390- 68 1.84 53 2.05 51 2.17
176 0.904 0.065 0.451- 70 1.93 68 1.98 3 2.01
177 0.765 0.261 0.331- 53 1.84 52 2.05 50 2.05
178 0.938 0.232 0.510- 3 1.87 54 1.96 1 2.17
179 0.738 0.101 0.510- 51 1.86 70 1.96 49 2.20
180 0.911 0.073 0.331- 5 1.84 68 2.05 66 2.05
181 0.765 0.261 0.212- 55 1.84 50 2.05
182 0.923 0.227 0.627- 1 1.79 56 1.94
183 0.750 0.105 0.630- 49 1.81 72 1.89
184 0.911 0.073 0.212- 7 1.84 66 2.05
185 0.774 0.600 0.571- 62 1.91 57 2.00 64 2.09
186 0.932 0.573 0.272- 58 1.84 15 2.05 13 2.05
187 0.744 0.427 0.272- 50 1.84 63 2.05 61 2.05
188 0.908 0.399 0.570- 56 1.86 9 1.98 54 2.03
189 0.772 0.601 0.451- 62 1.96 59 1.97 60 1.99
190 0.932 0.573 0.390- 60 1.84 13 2.05 11 2.16
191 0.744 0.427 0.390- 52 1.84 61 2.05 59 2.16
192 0.905 0.400 0.450- 54 1.94 52 1.98 11 2.00
193 0.765 0.594 0.331- 61 1.84 60 2.05 58 2.05
194 0.939 0.568 0.510- 11 1.86 62 1.97 9 2.20
195 0.738 0.434 0.510- 59 1.86 54 1.97 57 2.20
196 0.911 0.406 0.331- 13 1.84 52 2.05 50 2.05
197 0.765 0.594 0.212- 63 1.84 58 2.05
198 0.927 0.563 0.629- 9 1.81 64 1.94
199 0.737 0.427 0.630- 57 1.81 56 1.88
200 0.911 0.406 0.212- 15 1.84 50 2.05
201 0.767 0.931 0.572- 72 1.85 65 2.01 70 2.08
202 0.932 0.906 0.272- 66 1.84 23 2.05 21 2.05
203 0.744 0.761 0.272- 58 1.84 71 2.05 69 2.05
204 0.905 0.735 0.573- 64 1.87 17 1.99 62 2.03
205 0.771 0.933 0.451- 67 1.94 68 1.98 70 1.99
206 0.932 0.906 0.390- 68 1.84 21 2.05 19 2.17
207 0.744 0.761 0.390- 60 1.84 69 2.05 67 2.18
208 0.904 0.733 0.451- 19 1.95 60 1.98 62 2.02
209 0.765 0.927 0.331- 69 1.84 68 2.05 66 2.05
210 0.937 0.899 0.511- 19 1.87 70 1.97 17 2.18
211 0.736 0.766 0.511- 67 1.86 62 1.96 65 2.25
212 0.911 0.739 0.331- 21 1.84 60 2.05 58 2.05
213 0.765 0.927 0.212- 71 1.84 66 2.05
214 0.939 0.913 0.630- 17 1.80 72 1.91
215 0.735 0.756 0.631- 65 1.83 64 1.87
216 0.911 0.739 0.212- 23 1.84 58 2.05
217 0.468 0.631 0.700- 241 1.04 40 1.81
218 0.118 0.305 0.699- 242 0.98 8 1.84
219 0.127 0.638 0.701- 243 0.98 16 1.87
220 0.149 0.970 0.702- 244 0.97 24 1.84
221 0.471 0.271 0.697- 245 0.98 32 1.83
222 0.562 0.055 0.696- 246 0.98 48 1.85
223 0.881 0.357 0.700- 247 0.98 56 1.86
224 0.898 0.715 0.696- 248 0.98 64 1.84
225 0.786 0.951 0.698- 249 0.98 72 1.84
226 0.562 0.635 0.780- 231 1.43 227 2.16
227 0.432 0.639 0.829- 229 1.83 228 1.86 230 1.86 226 2.16
228 0.370 0.520 0.833- 233 1.09 232 1.09 234 1.11 227 1.86
229 0.490 0.666 0.894- 235 1.09 236 1.09 237 1.10 227 1.83
230 0.349 0.738 0.810- 239 1.09 240 1.09 238 1.11 227 1.86
231 0.641 0.574 0.796- 250 1.08 252 1.09 251 1.11 226 1.43
232 0.337 0.501 0.794- 228 1.09
233 0.418 0.460 0.845- 228 1.09
234 0.311 0.520 0.863- 228 1.11
235 0.538 0.608 0.906- 229 1.09
236 0.528 0.734 0.892- 229 1.09
237 0.435 0.672 0.926- 229 1.10
238 0.289 0.744 0.839- 230 1.11
239 0.384 0.809 0.808- 230 1.09
240 0.316 0.725 0.771- 230 1.09
241 0.527 0.627 0.726- 217 1.04
242 0.068 0.349 0.712- 218 0.98
243 0.155 0.580 0.717- 219 0.98
244 0.191 0.926 0.721- 220 0.97
245 0.501 0.209 0.707- 221 0.98
246 0.625 0.031 0.708- 222 0.98
247 0.903 0.299 0.720- 223 0.98
248 0.963 0.694 0.707- 224 0.98
249 0.812 0.892 0.713- 225 0.98
250 0.623 0.498 0.793- 231 1.08
251 0.701 0.589 0.768- 231 1.11
252 0.665 0.597 0.835- 231 1.09
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)
0.999417660 0.163400070 0.580700800
0.171443850 0.333291790 0.271528350
0.006840560 0.167124720 0.455710990
0.171443850 0.333291790 0.390310440
0.004777180 0.166625120 0.330919400
0.172549290 0.335943640 0.510814630
0.004777180 0.166625120 0.212137310
0.163570920 0.320843010 0.629761930
0.005067870 0.502021980 0.581940850
0.171443850 0.666625120 0.271528350
0.006464740 0.502617710 0.456269610
0.171443850 0.666625120 0.390310440
0.004777180 0.499958460 0.330919400
0.175962030 0.672103860 0.510978380
0.004777180 0.499958460 0.212137310
0.162864960 0.663861750 0.629297440
0.003930630 0.838058880 0.582910860
0.171443850 0.999958460 0.271528350
0.003800430 0.832468690 0.456588970
0.171443850 0.999958460 0.390310440
0.004777180 0.833291790 0.330919400
0.173759020 0.001705980 0.509475700
0.004777180 0.833291790 0.212137310
0.162832890 0.997117860 0.629926760
0.336243320 0.162193570 0.583778730
0.504777180 0.333291790 0.271528350
0.339648540 0.169244080 0.457159170
0.504777180 0.333291790 0.390310440
0.338110510 0.166625120 0.330919400
0.507844360 0.336081400 0.511658180
0.338110510 0.166625120 0.212137310
0.493278230 0.326033800 0.630690120
0.334253390 0.498548570 0.584125320
0.504777180 0.666625120 0.271528350
0.338690930 0.500750800 0.457229540
0.504777180 0.666625120 0.390310440
0.338110510 0.499958460 0.330919400
0.505434340 0.667384460 0.510439400
0.338110510 0.499958460 0.212137310
0.494277300 0.657788390 0.629994630
0.339857520 0.836640890 0.581282240
0.504777180 0.999958460 0.271528350
0.339362930 0.834065350 0.455677140
0.504777180 0.999958460 0.390310440
0.338110510 0.833291790 0.330919400
0.503358530 0.998409910 0.511452450
0.338110510 0.833291790 0.212137310
0.514365390 0.011422400 0.630489830
0.676919640 0.171951010 0.582332480
0.838110510 0.333291790 0.271528350
0.669621250 0.164964110 0.456333230
0.838110510 0.333291790 0.390310440
0.671443850 0.166625120 0.330919400
0.838952710 0.333112150 0.508438380
0.671443850 0.166625120 0.212137310
0.843625140 0.342778260 0.628583380
0.671347850 0.500826930 0.581689850
0.838110510 0.666625120 0.271528350
0.672197190 0.499789630 0.456073960
0.838110510 0.666625120 0.390310440
0.671443850 0.499958460 0.330919400
0.835577170 0.664856450 0.511886400
0.671443850 0.499958460 0.212137310
0.844605280 0.676809490 0.631728160
0.664909600 0.829665510 0.584071570
0.838110510 0.999958460 0.271528350
0.672500540 0.833826690 0.457003630
0.838110510 0.999958460 0.390310440
0.671443850 0.833291790 0.330919400
0.838869000 0.001700970 0.510307660
0.671443850 0.833291790 0.212137310
0.825887140 0.991669180 0.630220750
0.100535530 0.266910790 0.570601040
0.265477180 0.239258460 0.271528350
0.077410510 0.093991790 0.271528350
0.235398900 0.065847560 0.571524670
0.105343980 0.267260940 0.451161340
0.265477180 0.239258460 0.390310440
0.077410510 0.093991790 0.390310440
0.237947270 0.066549570 0.450716610
0.098810510 0.260658460 0.330919400
0.270960350 0.232616520 0.511073220
0.070483960 0.100025800 0.509641840
0.244077180 0.072591790 0.330919400
0.098810510 0.260658460 0.212137310
0.268827260 0.237198190 0.630958920
0.075715010 0.100625750 0.629107300
0.244077180 0.072591790 0.212137310
0.102161700 0.605546560 0.570767720
0.265477180 0.572591790 0.271528350
0.077410510 0.427325120 0.271528350
0.235197620 0.397449340 0.572751670
0.106142980 0.601552550 0.450928420
0.265477180 0.572591790 0.390310440
0.077410510 0.427325120 0.390310440
0.237154520 0.399033510 0.451235780
0.098810510 0.593991790 0.330919400
0.270742260 0.565580360 0.510923380
0.071821140 0.435197170 0.510003270
0.244077180 0.405925120 0.330919400
0.098810510 0.593991790 0.212137310
0.269136600 0.574177230 0.630462010
0.083916630 0.439076040 0.627754360
0.244077180 0.405925120 0.212137310
0.104649540 0.935343660 0.569838250
0.265477180 0.905925120 0.271528350
0.077410510 0.760658460 0.271528350
0.238912200 0.733202490 0.571267410
0.105499170 0.934454070 0.450901630
0.265477180 0.905925120 0.390310440
0.077410510 0.760658460 0.390310440
0.238296100 0.733599670 0.450716910
0.098810510 0.927325120 0.330919400
0.272888770 0.900197230 0.509837620
0.071985100 0.768369610 0.509957100
0.244077180 0.739258460 0.330919400
0.098810510 0.927325120 0.212137310
0.272811490 0.909088850 0.627904080
0.082394270 0.773586170 0.629232780
0.244077180 0.739258460 0.212137310
0.438299420 0.263379580 0.571879090
0.598810510 0.239258460 0.271528350
0.410743850 0.093991790 0.271528350
0.573721080 0.069792570 0.572158250
0.438378680 0.267254800 0.450820280
0.598810510 0.239258460 0.390310440
0.410743850 0.093991790 0.390310440
0.571570210 0.066705590 0.450360310
0.432143850 0.260658460 0.330919400
0.606477820 0.234295410 0.510146890
0.404501920 0.100944690 0.510858860
0.577410510 0.072591790 0.330919400
0.432143850 0.260658460 0.212137310
0.612445080 0.251208580 0.627111710
0.401326550 0.087165330 0.631235610
0.577410510 0.072591790 0.212137310
0.435746780 0.598123630 0.570765300
0.598810510 0.572591790 0.271528350
0.410743850 0.427325120 0.271528350
0.567868510 0.400611530 0.570801380
0.438141210 0.599597370 0.450772510
0.598810510 0.572591790 0.390310440
0.410743850 0.427325120 0.390310440
0.570588440 0.399432810 0.451315550
0.432143850 0.593991790 0.330919400
0.605191520 0.565327080 0.510287820
0.402589970 0.432225470 0.510904870
0.577410510 0.405925120 0.330919400
0.432143850 0.593991790 0.212137310
0.607360460 0.576636530 0.628855590
0.410177060 0.432701820 0.631981450
0.577410510 0.405925120 0.212137310
0.440697520 0.936009320 0.568937300
0.598810510 0.905925120 0.271528350
0.410743850 0.760658460 0.271528350
0.567250580 0.729478790 0.571225280
0.439268820 0.934603130 0.451190820
0.598810510 0.905925120 0.390310440
0.410743850 0.760658460 0.390310440
0.570472580 0.731954790 0.451188950
0.432143850 0.927325120 0.330919400
0.604925330 0.898791530 0.510822600
0.404586600 0.766882430 0.509282790
0.577410510 0.739258460 0.330919400
0.432143850 0.927325120 0.212137310
0.590619300 0.896041010 0.630421650
0.414903040 0.770260420 0.628337580
0.577410510 0.739258460 0.212137310
0.775776230 0.270613400 0.570242150
0.932143850 0.239258460 0.271528350
0.744077180 0.093991790 0.271528350
0.902252970 0.062424290 0.569747060
0.772688970 0.267663360 0.450865030
0.932143850 0.239258460 0.390310440
0.744077180 0.093991790 0.390310440
0.903533820 0.065130980 0.451300020
0.765477180 0.260658460 0.330919400
0.938232750 0.231909260 0.509547930
0.737856670 0.101068470 0.510386170
0.910743850 0.072591790 0.330919400
0.765477180 0.260658460 0.212137310
0.923395430 0.227467150 0.627214020
0.749616670 0.105077840 0.630367180
0.910743850 0.072591790 0.212137310
0.774464730 0.599639150 0.570517540
0.932143850 0.572591790 0.271528350
0.744077180 0.427325120 0.271528350
0.908107630 0.399116880 0.570475770
0.772031480 0.600562780 0.451194900
0.932143850 0.572591790 0.390310440
0.744077180 0.427325120 0.390310440
0.904985850 0.400074230 0.450425590
0.765477180 0.593991790 0.330919400
0.939192590 0.567550450 0.509981310
0.738265720 0.434188330 0.510060050
0.910743850 0.405925120 0.330919400
0.765477180 0.593991790 0.212137310
0.926707930 0.563473160 0.629250200
0.737454020 0.426990960 0.629597800
0.910743850 0.405925120 0.212137310
0.766618150 0.931401430 0.572398140
0.932143850 0.905925120 0.271528350
0.744077180 0.760658460 0.271528350
0.904836140 0.735073000 0.572650100
0.771202820 0.933085140 0.450565570
0.932143850 0.905925120 0.390310440
0.744077180 0.760658460 0.390310440
0.904183690 0.733050310 0.450713950
0.765477180 0.927325120 0.330919400
0.937365650 0.898772450 0.510676580
0.736417250 0.765601240 0.510862990
0.910743850 0.739258460 0.330919400
0.765477180 0.927325120 0.212137310
0.939485290 0.912759470 0.630140590
0.734926960 0.755980940 0.631213580
0.910743850 0.739258460 0.212137310
0.467537760 0.630909260 0.699930070
0.117736750 0.304659640 0.699028440
0.127221970 0.638359930 0.700543020
0.148542130 0.970144850 0.702211170
0.471155730 0.270643310 0.696532570
0.562112790 0.055296550 0.695651870
0.880900390 0.357002920 0.700382350
0.897896500 0.714715550 0.696197660
0.786007000 0.951263570 0.697542860
0.561679570 0.634974890 0.780302580
0.431981360 0.638513230 0.829107890
0.370128340 0.519582650 0.832986500
0.489597270 0.665505420 0.894048400
0.349081380 0.738468450 0.809775470
0.640545120 0.573764170 0.795731110
0.337296130 0.501069380 0.794353700
0.417544990 0.460264350 0.844515460
0.310857110 0.520072290 0.863108090
0.538383800 0.607921300 0.906471150
0.527841400 0.734193750 0.891820780
0.434702100 0.671923300 0.926097580
0.288592820 0.743559180 0.839207720
0.383991120 0.808672610 0.808341870
0.316005810 0.725169240 0.770568320
0.527183530 0.627112330 0.725534070
0.068142030 0.349445890 0.712109790
0.155257230 0.580465150 0.717189360
0.191464210 0.925873130 0.721015530
0.500611030 0.209153070 0.707463200
0.624770590 0.031491570 0.708390270
0.902617160 0.299271470 0.719652120
0.962536790 0.693636890 0.707360780
0.812259370 0.891725770 0.712882310
0.623269080 0.498058030 0.792944330
0.701241820 0.589096380 0.767855740
0.665385190 0.597457700 0.835324860
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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126 126
127 127
128 128
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133 133
134 134
135 135
136 136
137 137
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140 140
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142 142
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144 144
145 145
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155 155
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162 162
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180 180
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182 182
183 183
184 184
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194 194
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196 196
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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)
0.99941766 0.16340007 0.58070080
0.17144385 0.33329179 0.27152835
0.00684056 0.16712472 0.45571099
0.17144385 0.33329179 0.39031044
0.00477718 0.16662512 0.33091940
0.17254929 0.33594364 0.51081463
0.00477718 0.16662512 0.21213731
0.16357092 0.32084301 0.62976193
0.00506787 0.50202198 0.58194085
0.17144385 0.66662512 0.27152835
0.00646474 0.50261771 0.45626961
0.17144385 0.66662512 0.39031044
0.00477718 0.49995846 0.33091940
0.17596203 0.67210386 0.51097838
0.00477718 0.49995846 0.21213731
0.16286496 0.66386175 0.62929744
0.00393063 0.83805888 0.58291086
0.17144385 0.99995846 0.27152835
0.00380043 0.83246869 0.45658897
0.17144385 0.99995846 0.39031044
0.00477718 0.83329179 0.33091940
0.17375902 0.00170598 0.50947570
0.00477718 0.83329179 0.21213731
0.16283289 0.99711786 0.62992676
0.33624332 0.16219357 0.58377873
0.50477718 0.33329179 0.27152835
0.33964854 0.16924408 0.45715917
0.50477718 0.33329179 0.39031044
0.33811051 0.16662512 0.33091940
0.50784436 0.33608140 0.51165818
0.33811051 0.16662512 0.21213731
0.49327823 0.32603380 0.63069012
0.33425339 0.49854857 0.58412532
0.50477718 0.66662512 0.27152835
0.33869093 0.50075080 0.45722954
0.50477718 0.66662512 0.39031044
0.33811051 0.49995846 0.33091940
0.50543434 0.66738446 0.51043940
0.33811051 0.49995846 0.21213731
0.49427730 0.65778839 0.62999463
0.33985752 0.83664089 0.58128224
0.50477718 0.99995846 0.27152835
0.33936293 0.83406535 0.45567714
0.50477718 0.99995846 0.39031044
0.33811051 0.83329179 0.33091940
0.50335853 0.99840991 0.51145245
0.33811051 0.83329179 0.21213731
0.51436539 0.01142240 0.63048983
0.67691964 0.17195101 0.58233248
0.83811051 0.33329179 0.27152835
0.66962125 0.16496411 0.45633323
0.83811051 0.33329179 0.39031044
0.67144385 0.16662512 0.33091940
0.83895271 0.33311215 0.50843838
0.67144385 0.16662512 0.21213731
0.84362514 0.34277826 0.62858338
0.67134785 0.50082693 0.58168985
0.83811051 0.66662512 0.27152835
0.67219719 0.49978963 0.45607396
0.83811051 0.66662512 0.39031044
0.67144385 0.49995846 0.33091940
0.83557717 0.66485645 0.51188640
0.67144385 0.49995846 0.21213731
0.84460528 0.67680949 0.63172816
0.66490960 0.82966551 0.58407157
0.83811051 0.99995846 0.27152835
0.67250054 0.83382669 0.45700363
0.83811051 0.99995846 0.39031044
0.67144385 0.83329179 0.33091940
0.83886900 0.00170097 0.51030766
0.67144385 0.83329179 0.21213731
0.82588714 0.99166918 0.63022075
0.10053553 0.26691079 0.57060104
0.26547718 0.23925846 0.27152835
0.07741051 0.09399179 0.27152835
0.23539890 0.06584756 0.57152467
0.10534398 0.26726094 0.45116134
0.26547718 0.23925846 0.39031044
0.07741051 0.09399179 0.39031044
0.23794727 0.06654957 0.45071661
0.09881051 0.26065846 0.33091940
0.27096035 0.23261652 0.51107322
0.07048396 0.10002580 0.50964184
0.24407718 0.07259179 0.33091940
0.09881051 0.26065846 0.21213731
0.26882726 0.23719819 0.63095892
0.07571501 0.10062575 0.62910730
0.24407718 0.07259179 0.21213731
0.10216170 0.60554656 0.57076772
0.26547718 0.57259179 0.27152835
0.07741051 0.42732512 0.27152835
0.23519762 0.39744934 0.57275167
0.10614298 0.60155255 0.45092842
0.26547718 0.57259179 0.39031044
0.07741051 0.42732512 0.39031044
0.23715452 0.39903351 0.45123578
0.09881051 0.59399179 0.33091940
0.27074226 0.56558036 0.51092338
0.07182114 0.43519717 0.51000327
0.24407718 0.40592512 0.33091940
0.09881051 0.59399179 0.21213731
0.26913660 0.57417723 0.63046201
0.08391663 0.43907604 0.62775436
0.24407718 0.40592512 0.21213731
0.10464954 0.93534366 0.56983825
0.26547718 0.90592512 0.27152835
0.07741051 0.76065846 0.27152835
0.23891220 0.73320249 0.57126741
0.10549917 0.93445407 0.45090163
0.26547718 0.90592512 0.39031044
0.07741051 0.76065846 0.39031044
0.23829610 0.73359967 0.45071691
0.09881051 0.92732512 0.33091940
0.27288877 0.90019723 0.50983762
0.07198510 0.76836961 0.50995710
0.24407718 0.73925846 0.33091940
0.09881051 0.92732512 0.21213731
0.27281149 0.90908885 0.62790408
0.08239427 0.77358617 0.62923278
0.24407718 0.73925846 0.21213731
0.43829942 0.26337958 0.57187909
0.59881051 0.23925846 0.27152835
0.41074385 0.09399179 0.27152835
0.57372108 0.06979257 0.57215825
0.43837868 0.26725480 0.45082028
0.59881051 0.23925846 0.39031044
0.41074385 0.09399179 0.39031044
0.57157021 0.06670559 0.45036031
0.43214385 0.26065846 0.33091940
0.60647782 0.23429541 0.51014689
0.40450192 0.10094469 0.51085886
0.57741051 0.07259179 0.33091940
0.43214385 0.26065846 0.21213731
0.61244508 0.25120858 0.62711171
0.40132655 0.08716533 0.63123561
0.57741051 0.07259179 0.21213731
0.43574678 0.59812363 0.57076530
0.59881051 0.57259179 0.27152835
0.41074385 0.42732512 0.27152835
0.56786851 0.40061153 0.57080138
0.43814121 0.59959737 0.45077251
0.59881051 0.57259179 0.39031044
0.41074385 0.42732512 0.39031044
0.57058844 0.39943281 0.45131555
0.43214385 0.59399179 0.33091940
0.60519152 0.56532708 0.51028782
0.40258997 0.43222547 0.51090487
0.57741051 0.40592512 0.33091940
0.43214385 0.59399179 0.21213731
0.60736046 0.57663653 0.62885559
0.41017706 0.43270182 0.63198145
0.57741051 0.40592512 0.21213731
0.44069752 0.93600932 0.56893730
0.59881051 0.90592512 0.27152835
0.41074385 0.76065846 0.27152835
0.56725058 0.72947879 0.57122528
0.43926882 0.93460313 0.45119082
0.59881051 0.90592512 0.39031044
0.41074385 0.76065846 0.39031044
0.57047258 0.73195479 0.45118895
0.43214385 0.92732512 0.33091940
0.60492533 0.89879153 0.51082260
0.40458660 0.76688243 0.50928279
0.57741051 0.73925846 0.33091940
0.43214385 0.92732512 0.21213731
0.59061930 0.89604101 0.63042165
0.41490304 0.77026042 0.62833758
0.57741051 0.73925846 0.21213731
0.77577623 0.27061340 0.57024215
0.93214385 0.23925846 0.27152835
0.74407718 0.09399179 0.27152835
0.90225297 0.06242429 0.56974706
0.77268897 0.26766336 0.45086503
0.93214385 0.23925846 0.39031044
0.74407718 0.09399179 0.39031044
0.90353382 0.06513098 0.45130002
0.76547718 0.26065846 0.33091940
0.93823275 0.23190926 0.50954793
0.73785667 0.10106847 0.51038617
0.91074385 0.07259179 0.33091940
0.76547718 0.26065846 0.21213731
0.92339543 0.22746715 0.62721402
0.74961667 0.10507784 0.63036718
0.91074385 0.07259179 0.21213731
0.77446473 0.59963915 0.57051754
0.93214385 0.57259179 0.27152835
0.74407718 0.42732512 0.27152835
0.90810763 0.39911688 0.57047577
0.77203148 0.60056278 0.45119490
0.93214385 0.57259179 0.39031044
0.74407718 0.42732512 0.39031044
0.90498585 0.40007423 0.45042559
0.76547718 0.59399179 0.33091940
0.93919259 0.56755045 0.50998131
0.73826572 0.43418833 0.51006005
0.91074385 0.40592512 0.33091940
0.76547718 0.59399179 0.21213731
0.92670793 0.56347316 0.62925020
0.73745402 0.42699096 0.62959780
0.91074385 0.40592512 0.21213731
0.76661815 0.93140143 0.57239814
0.93214385 0.90592512 0.27152835
0.74407718 0.76065846 0.27152835
0.90483614 0.73507300 0.57265010
0.77120282 0.93308514 0.45056557
0.93214385 0.90592512 0.39031044
0.74407718 0.76065846 0.39031044
0.90418369 0.73305031 0.45071395
0.76547718 0.92732512 0.33091940
0.93736565 0.89877245 0.51067658
0.73641725 0.76560124 0.51086299
0.91074385 0.73925846 0.33091940
0.76547718 0.92732512 0.21213731
0.93948529 0.91275947 0.63014059
0.73492696 0.75598094 0.63121358
0.91074385 0.73925846 0.21213731
0.46753776 0.63090926 0.69993007
0.11773675 0.30465964 0.69902844
0.12722197 0.63835993 0.70054302
0.14854213 0.97014485 0.70221117
0.47115573 0.27064331 0.69653257
0.56211279 0.05529655 0.69565187
0.88090039 0.35700292 0.70038235
0.89789650 0.71471555 0.69619766
0.78600700 0.95126357 0.69754286
0.56167957 0.63497489 0.78030258
0.43198136 0.63851323 0.82910789
0.37012834 0.51958265 0.83298650
0.48959727 0.66550542 0.89404840
0.34908138 0.73846845 0.80977547
0.64054512 0.57376417 0.79573111
0.33729613 0.50106938 0.79435370
0.41754499 0.46026435 0.84451546
0.31085711 0.52007229 0.86310809
0.53838380 0.60792130 0.90647115
0.52784140 0.73419375 0.89182078
0.43470210 0.67192330 0.92609758
0.28859282 0.74355918 0.83920772
0.38399112 0.80867261 0.80834187
0.31600581 0.72516924 0.77056832
0.52718353 0.62711233 0.72553407
0.06814203 0.34944589 0.71210979
0.15525723 0.58046515 0.71718936
0.19146421 0.92587313 0.72101553
0.50061103 0.20915307 0.70746320
0.62477059 0.03149157 0.70839027
0.90261716 0.29927147 0.71965212
0.96253679 0.69363689 0.70736078
0.81225937 0.89172577 0.71288231
0.62326908 0.49805803 0.79294433
0.70124182 0.58909638 0.76785574
0.66538519 0.59745770 0.83532486
position of ions in cartesian coordinates (Angst):
13.82728313 2.26069552 14.38277419
2.37198396 4.61120523 6.72520331
0.09464147 2.31222732 11.28703157
2.37198396 4.61120523 9.66719337
0.06609391 2.30531519 8.19619846
2.38727809 4.64789448 12.65183632
0.06609391 2.30531519 5.25420841
2.26305929 4.43897213 15.59791829
0.07011570 6.94564478 14.41348770
2.37198396 9.22298519 6.72520331
0.08944188 6.95388691 11.30086745
2.37198396 9.22298519 9.66719337
0.06609391 6.91709528 8.19619846
2.43449451 9.29878542 12.65589208
0.06609391 6.91709528 5.25420841
2.25329210 9.18475302 15.58641382
0.05438160 11.59482954 14.43751286
2.37198396 13.83476528 6.72520331
0.05258024 11.51748737 11.30877735
2.37198396 13.83476528 9.66719337
0.06609391 11.52887523 8.19619846
2.40401512 0.02360281 12.61867376
0.06609391 11.52887523 5.25420841
2.25284840 13.79546461 15.60200079
4.65204065 2.24400319 14.45900823
6.98376391 4.61120523 6.72520331
4.69915303 2.34154939 11.32290004
6.98376391 4.61120523 9.66719337
4.67787386 2.30531519 8.19619846
7.02619939 4.64980044 12.67272934
4.67787386 2.30531519 5.25420841
6.82467203 4.51078847 15.62090766
4.62450930 6.89758897 14.46759256
6.98376391 9.22298519 6.72520331
4.68590417 6.92805757 11.32464296
6.98376391 9.22298519 9.66719337
4.67787386 6.91709528 8.19619846
6.99285594 9.23349091 12.64254264
4.67787386 6.91709528 5.25420841
6.83849450 9.10072602 15.60368180
4.70204434 11.57521117 14.39717527
6.98376391 13.83476528 6.72520331
4.69520152 11.53957770 11.28619318
6.98376391 13.83476528 9.66719337
4.67787386 11.52887523 8.19619846
6.96413640 13.81334056 12.66763382
4.67787386 11.52887523 5.25420841
7.11642005 0.15803279 15.61594689
9.36541337 2.37900069 14.42318757
11.59554386 4.61120523 6.72520331
9.26443766 2.28233455 11.30244319
11.59554386 4.61120523 9.66719337
9.28965396 2.30531519 8.19619846
11.60719599 4.60871985 12.59298146
9.28965396 2.30531519 5.25420841
11.67184064 4.74245377 15.56872801
9.28832576 6.92911086 14.40727094
11.59554386 9.22298519 6.72520331
9.30007667 6.91475946 11.29602160
11.59554386 9.22298519 9.66719337
9.28965396 6.91709528 8.19619846
11.56049424 9.19851504 12.67838188
9.28965396 6.91709528 5.25420841
11.68540121 9.36388941 15.64661780
9.19925039 11.47870442 14.46626128
11.59554386 13.83476528 6.72520331
9.30427362 11.53627576 11.31904763
11.59554386 13.83476528 9.66719337
9.28965396 11.52887523 8.19619846
11.60603783 0.02353350 12.63927971
9.28965396 11.52887523 5.25420841
11.42642938 13.72008027 15.60928233
1.39094324 3.69280153 14.13262373
3.67296705 3.31022214 6.72520331
1.07100073 1.30040837 6.72520331
3.25682382 0.91102338 14.15550017
1.45746978 3.69764597 11.17434602
3.67296705 3.31022214 9.66719337
1.07100073 1.30040837 9.66719337
3.29208138 0.92073593 11.16333097
1.36707700 3.60629842 8.19619846
3.74882857 3.21832864 12.65824107
0.97516955 1.38389095 12.62278871
3.37689077 1.00433210 8.19619846
1.36707700 3.60629842 5.25420841
3.71931654 3.28171761 15.62756529
1.04754291 1.39219146 15.58170444
3.37689077 1.00433210 5.25420841
1.41344185 8.37794254 14.13675206
3.67296705 7.92200210 6.72520331
1.07100073 5.91218833 6.72520331
3.25403904 5.49884675 14.18589045
1.46852422 8.32268406 11.16857707
3.67296705 7.92200210 9.66719337
1.07100073 5.91218833 9.66719337
3.28111342 5.52076428 11.17618975
1.36707700 8.21807837 8.19619846
3.74581122 7.82499658 12.65452984
0.99366989 6.02110081 12.63174059
3.37689077 5.61611205 8.19619846
1.36707700 8.21807837 5.25420841
3.72359637 7.94393720 15.61525785
1.16101511 6.07476630 15.54819488
3.37689077 5.61611205 5.25420841
1.44786197 12.94079755 14.11373098
3.67296705 12.53378205 6.72520331
1.07100073 10.52396842 6.72520331
3.30543152 10.14410574 14.14912836
1.45961689 12.92848977 11.16791354
3.67296705 12.53378205 9.66719337
1.07100073 10.52396842 9.66719337
3.29690756 10.14960086 11.16333840
1.36707700 12.82985833 8.19619846
3.77550892 12.45453474 12.62763778
0.99593833 10.63065480 12.63059705
3.37689077 10.22789214 8.19619846
1.36707700 12.82985833 5.25420841
3.77443972 12.57755333 15.55190314
1.13995274 10.70282768 15.58481233
3.37689077 10.22789214 5.25420841
6.06402150 3.64394604 14.16427843
8.28474700 3.31022214 6.72520331
5.68278082 1.30040837 6.72520331
7.93762621 0.96560394 14.17119265
6.06511809 3.69756102 11.16589866
8.28474700 3.31022214 9.66719337
5.68278082 1.30040837 9.66719337
7.90786819 0.92289452 11.15450614
5.97885709 3.60629842 8.19619846
8.39082684 3.24155666 12.63529777
5.59642159 1.39660411 12.65293181
7.98867073 1.00433210 8.19619846
5.97885709 3.60629842 5.25420841
8.47338591 3.47555612 15.53227775
5.55248927 1.20596198 15.63441834
7.98867073 1.00433210 5.25420841
6.02870486 8.27524378 14.13669212
8.28474700 7.92200210 6.72520331
5.68278082 5.91218833 6.72520331
7.85665391 5.54259673 14.13758575
6.06183261 8.29563348 11.16471550
8.28474700 7.92200210 9.66719337
5.68278082 5.91218833 9.66719337
7.89428507 5.52628873 11.17816549
5.97885709 8.21807837 8.19619846
8.37303044 7.82149236 12.63878831
5.56996912 5.97998633 12.65407138
7.98867073 5.61611205 8.19619846
5.97885709 8.21807837 5.25420841
8.40303847 7.97796245 15.57547010
5.67493909 5.98657680 15.65289127
7.98867073 5.61611205 5.25420841
6.09720003 12.95000719 14.09141629
8.28474700 12.53378205 6.72520331
5.68278082 10.52396842 6.72520331
7.84810464 10.09258708 14.14808489
6.07743348 12.93055207 11.17507618
8.28474700 12.53378205 9.66719337
5.68278082 10.52396842 9.66719337
7.89268210 10.12684338 11.17502987
5.97885709 12.82985833 8.19619846
8.36934762 12.43508641 12.65203372
5.59759317 10.61007916 12.61389577
7.98867073 10.22789214 8.19619846
5.97885709 12.82985833 5.25420841
8.17141883 12.39703203 15.61425821
5.74032463 10.65681480 15.56264005
7.98867073 10.22789214 5.25420841
10.73312791 3.74402840 14.12373476
12.89652709 3.31022214 6.72520331
10.29456077 1.30040837 6.72520331
12.48297661 0.86366128 14.11147239
10.69041461 3.70321359 11.16700703
12.89652709 3.31022214 9.66719337
10.29456077 1.30040837 9.66719337
12.50069760 0.90110925 11.17778084
10.59063705 3.60629842 8.19619846
12.98076910 3.20854346 12.62046275
10.20849790 1.39831665 12.64122424
12.60045082 1.00433210 8.19619846
10.59063705 3.60629842 5.25420841
12.77548973 3.14708536 15.53481176
10.37120150 1.45378764 15.61290910
12.60045082 1.00433210 5.25420841
10.71498286 8.29621152 14.13055561
12.89652709 7.92200210 6.72520331
10.29456077 5.91218833 6.72520331
12.56397782 5.52191773 14.12952105
10.68131802 8.30899025 11.17517724
12.89652709 7.92200210 9.66719337
10.29456077 5.91218833 9.66719337
12.52078693 5.53516300 11.15612300
10.59063705 8.21807837 8.19619846
12.99404881 7.85225344 12.63119669
10.21415725 6.00714317 12.63314692
12.60045082 5.61611205 8.19619846
10.59063705 8.21807837 5.25420841
12.82131929 7.79584275 15.58524378
10.20292710 5.90756511 15.59385313
12.60045082 5.61611205 5.25420841
10.60642276 12.88625546 14.17713424
12.89652709 12.53378205 6.72520331
10.29456077 10.52396842 6.72520331
12.51871564 10.16998488 14.18337477
10.66985322 12.90955016 11.15959002
12.89652709 12.53378205 9.66719337
10.29456077 10.52396842 9.66719337
12.50968877 10.14200028 11.16326509
10.59063705 12.82985833 8.19619846
12.96877247 12.43482243 12.64841711
10.18858304 10.59235346 12.65303410
12.60045082 10.22789214 8.19619846
10.59063705 12.82985833 5.25420841
12.99809841 12.62833761 15.60729693
10.16796437 10.45925334 15.63387270
12.60045082 10.22789214 5.25420841
6.46854387 8.72884412 17.33583998
1.62892797 4.21506970 17.31350844
1.76015921 8.83192667 17.35102150
2.05513087 13.42228385 17.39233817
6.51859972 3.74444221 17.25169083
7.77702157 0.76504657 17.22987769
12.18755640 4.93925678 17.34704203
12.42270336 9.88833264 17.24339579
10.87467409 13.16105492 17.27671365
7.77102782 8.78509349 19.32650309
5.97660899 8.83404763 20.53531106
5.12085143 7.18860262 20.63137631
6.77374469 9.20749376 22.14375501
4.82965958 10.21696209 20.05648645
8.86215952 7.93822237 19.70863630
4.66660664 6.93246524 19.67452067
5.77687690 6.36791377 20.91692513
4.30081381 7.19537696 21.37742665
7.44872292 8.41079788 22.45144118
7.30286524 10.15782016 22.08858141
6.01425135 9.29628731 22.93754782
3.99277979 10.28739407 20.78546324
5.31264770 11.18826051 20.02097910
4.37204782 10.03296299 19.08540533
7.29376338 8.67631230 17.96999882
0.94276815 4.83470270 17.63750679
2.14803656 8.03093271 17.76331738
2.64897244 12.80976955 17.85808381
6.92612381 2.89370384 17.52242024
8.64391353 0.43569658 17.54538187
12.48801530 4.14052254 17.82431492
13.31702375 9.59670221 17.51988350
11.23788455 12.33732921 17.65664054
8.62313963 6.89080218 19.63961345
9.70191900 8.15034871 19.01822025
9.20583033 8.26603042 20.68929272
--------------------------------------------------------------------------------------------------------
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 808372. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 37265. kBytes
fftplans : 58450. kBytes
grid : 158269. kBytes
one-center: 3919. kBytes
wavefun : 520469. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 45 NGY = 45 NGZ = 81
(NGX =140 NGY =140 NGZ =252)
gives a total of 164025 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1829.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1408
Maximum index for augmentation-charges 1770 (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) : 0.2517527E+05 (-0.8050168E+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 = 612519.22868628
-Hartree energ DENC = -777118.10411666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.62949925
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = -0.02388426
eigenvalues EBANDS = -5767.15664150
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25175.27048204 eV
energy without entropy = 25175.29436631 energy(sigma->0) = 25175.27844346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2493
total energy-change (2. order) :-0.2284493E+05 (-0.2177760E+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 = 612519.22868628
-Hartree energ DENC = -777118.10411666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.62949925
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = -0.00513460
eigenvalues EBANDS = -28612.10224828
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2330.34362493 eV
energy without entropy = 2330.34875952 energy(sigma->0) = 2330.34533646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2637
total energy-change (2. order) :-0.4535867E+04 (-0.4482996E+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 = 612519.22868628
-Hartree energ DENC = -777118.10411666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.62949925
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.18545769
eigenvalues EBANDS = -33148.15936951
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2205.52290401 eV
energy without entropy = -2205.70836170 energy(sigma->0) = -2205.58472324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) :-0.4451187E+03 (-0.4438823E+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 = 612519.22868628
-Hartree energ DENC = -777118.10411666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.62949925
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.30932316
eigenvalues EBANDS = -33593.40195218
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2650.64162121 eV
energy without entropy = -2650.95094437 energy(sigma->0) = -2650.74472893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.6139114E+02 (-0.6137387E+02)
number of electron 1828.9998161 magnetization
augmentation part 367.3661297 magnetization
Broyden mixing:
rms(total) = 0.19165E+02 rms(broyden)= 0.19161E+02
rms(prec ) = 0.20007E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -777118.10411666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.62949925
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.30402477
eigenvalues EBANDS = -33654.78778963
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2712.03275705 eV
energy without entropy = -2712.33678182 energy(sigma->0) = -2712.13409864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) : 0.5901677E+03 (-0.4366701E+03)
number of electron 1828.9999042 magnetization
augmentation part 385.6043305 magnetization
Broyden mixing:
rms(total) = 0.10229E+02 rms(broyden)= 0.10217E+02
rms(prec ) = 0.11411E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7275
0.7275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -777852.61405918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8878.44716253
PAW double counting = 167521.65608447 -166641.53321047
entropy T*S EENTRO = 0.17286763
eigenvalues EBANDS = -32142.67360289
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2121.86504779 eV
energy without entropy = -2122.03791542 energy(sigma->0) = -2121.92267034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3294
total energy-change (2. order) :-0.3813954E+02 (-0.1643828E+03)
number of electron 1828.9998808 magnetization
augmentation part 369.9251392 magnetization
Broyden mixing:
rms(total) = 0.95420E+01 rms(broyden)= 0.95342E+01
rms(prec ) = 0.14641E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5391
0.7184 0.3598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -777993.91805214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8860.96818825
PAW double counting = 177799.32051104 -176879.38721443
entropy T*S EENTRO = 0.00700064
eigenvalues EBANDS = -32061.67473457
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2160.00459109 eV
energy without entropy = -2160.01159173 energy(sigma->0) = -2160.00692464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) : 0.2224073E+02 (-0.7188319E+02)
number of electron 1828.9998566 magnetization
augmentation part 353.5652492 magnetization
Broyden mixing:
rms(total) = 0.61052E+01 rms(broyden)= 0.60970E+01
rms(prec ) = 0.64323E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6601
1.2696 0.4865 0.2244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -778484.49275595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8859.17198482
PAW double counting = 180935.34036551 -179989.18155472
entropy T*S EENTRO = 0.27054168
eigenvalues EBANDS = -31573.55215170
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2137.76386024 eV
energy without entropy = -2138.03440192 energy(sigma->0) = -2137.85404080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3231
total energy-change (2. order) : 0.5971898E+02 (-0.2412193E+02)
number of electron 1828.9998594 magnetization
augmentation part 353.4766707 magnetization
Broyden mixing:
rms(total) = 0.33310E+01 rms(broyden)= 0.33273E+01
rms(prec ) = 0.36000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8014
1.7828 0.7043 0.4615 0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -778193.18166660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8857.03822356
PAW double counting = 190626.44373515 -189636.38416503
entropy T*S EENTRO = 0.04618125
eigenvalues EBANDS = -31846.68690320
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2078.04488475 eV
energy without entropy = -2078.09106601 energy(sigma->0) = -2078.06027850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3276
total energy-change (2. order) : 0.6245023E+01 (-0.1736023E+02)
number of electron 1828.9998738 magnetization
augmentation part 355.1272709 magnetization
Broyden mixing:
rms(total) = 0.29346E+01 rms(broyden)= 0.29298E+01
rms(prec ) = 0.31641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7656
1.9473 0.7758 0.4279 0.4279 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -778766.33414625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8857.16320602
PAW double counting = 199310.54823910 -198239.58500427
entropy T*S EENTRO = 0.08909631
eigenvalues EBANDS = -31348.36096309
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2071.79986206 eV
energy without entropy = -2071.88895838 energy(sigma->0) = -2071.82956084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3141
total energy-change (2. order) : 0.5422280E+01 (-0.5216434E+01)
number of electron 1828.9998703 magnetization
augmentation part 352.7094360 magnetization
Broyden mixing:
rms(total) = 0.15480E+01 rms(broyden)= 0.15451E+01
rms(prec ) = 0.17023E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8018
2.0290 1.0945 0.2516 0.4574 0.4890 0.4890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -778824.19242973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8858.11622336
PAW double counting = 202241.12150570 -201115.91202881
entropy T*S EENTRO = -0.03442259
eigenvalues EBANDS = -31340.15613996
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2066.37758193 eV
energy without entropy = -2066.34315934 energy(sigma->0) = -2066.36610773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3078
total energy-change (2. order) : 0.6509343E+00 (-0.2458201E+01)
number of electron 1828.9998690 magnetization
augmentation part 352.5542338 magnetization
Broyden mixing:
rms(total) = 0.14198E+01 rms(broyden)= 0.14167E+01
rms(prec ) = 0.15749E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7765
2.0210 1.2066 0.5789 0.5789 0.2512 0.3993 0.3993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -778880.62103625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8860.39463105
PAW double counting = 204157.34158115 -202956.94250876
entropy T*S EENTRO = -0.02428798
eigenvalues EBANDS = -31360.55473690
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.72664758 eV
energy without entropy = -2065.70235960 energy(sigma->0) = -2065.71855159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) : 0.9490737E+00 (-0.1196170E+01)
number of electron 1828.9998677 magnetization
augmentation part 351.7261193 magnetization
Broyden mixing:
rms(total) = 0.10186E+01 rms(broyden)= 0.10145E+01
rms(prec ) = 0.11971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7686
1.8371 1.6081 0.7374 0.5706 0.4244 0.4244 0.2517 0.2948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -778881.38840737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8862.23421230
PAW double counting = 204687.06339763 -203448.70686449
entropy T*S EENTRO = -0.01373357
eigenvalues EBANDS = -31398.64588848
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.77757387 eV
energy without entropy = -2064.76384029 energy(sigma->0) = -2064.77299601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) : 0.6898660E+00 (-0.8929956E+00)
number of electron 1828.9998663 magnetization
augmentation part 351.3163740 magnetization
Broyden mixing:
rms(total) = 0.60582E+00 rms(broyden)= 0.60205E+00
rms(prec ) = 0.71186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8177
2.0509 2.0509 0.8956 0.4838 0.4838 0.4433 0.4433 0.2538 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -778955.27998000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8864.04483228
PAW double counting = 205001.06314503 -203727.39196855
entropy T*S EENTRO = -0.06007998
eigenvalues EBANDS = -31361.14336680
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.08770790 eV
energy without entropy = -2064.02762791 energy(sigma->0) = -2064.06768124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3231
total energy-change (2. order) : 0.3445412E+00 (-0.4012165E+00)
number of electron 1828.9998659 magnetization
augmentation part 351.1420798 magnetization
Broyden mixing:
rms(total) = 0.51723E+00 rms(broyden)= 0.51584E+00
rms(prec ) = 0.58220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7966
2.0999 2.0999 0.8285 0.6053 0.6053 0.4359 0.4359 0.2518 0.3017 0.3017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779025.37083827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8866.74391422
PAW double counting = 205493.26220145 -204174.79942943
entropy T*S EENTRO = -0.09066102
eigenvalues EBANDS = -31338.16806372
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.74316666 eV
energy without entropy = -2063.65250564 energy(sigma->0) = -2063.71294632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3123
total energy-change (2. order) : 0.2830161E+00 (-0.1933666E+00)
number of electron 1828.9998662 magnetization
augmentation part 351.2329017 magnetization
Broyden mixing:
rms(total) = 0.41678E+00 rms(broyden)= 0.41486E+00
rms(prec ) = 0.47732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7736
2.1162 2.1162 0.8292 0.6834 0.6834 0.4425 0.4425 0.3508 0.3508 0.2535
0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779038.54450933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8867.69498028
PAW double counting = 205774.24014087 -204445.10030166
entropy T*S EENTRO = -0.10693883
eigenvalues EBANDS = -31336.32323198
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.46015052 eV
energy without entropy = -2063.35321170 energy(sigma->0) = -2063.42450425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3159
total energy-change (2. order) : 0.1248912E+00 (-0.1377030E+00)
number of electron 1828.9998664 magnetization
augmentation part 351.1989833 magnetization
Broyden mixing:
rms(total) = 0.25356E+00 rms(broyden)= 0.25130E+00
rms(prec ) = 0.28730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7632
2.4103 1.7621 1.1936 0.6454 0.6454 0.4313 0.4313 0.4483 0.4483 0.2532
0.2724 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779077.28281365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.33611915
PAW double counting = 205982.93878818 -204646.41778172
entropy T*S EENTRO = -0.10454598
eigenvalues EBANDS = -31305.48473537
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.33525928 eV
energy without entropy = -2063.23071330 energy(sigma->0) = -2063.30041062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3204
total energy-change (2. order) : 0.4865488E-01 (-0.4771588E-01)
number of electron 1828.9998672 magnetization
augmentation part 351.2207791 magnetization
Broyden mixing:
rms(total) = 0.17691E+00 rms(broyden)= 0.17581E+00
rms(prec ) = 0.19940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7498
2.3720 1.8875 1.1981 0.7469 0.7469 0.4193 0.4193 0.4516 0.4516 0.3148
0.2509 0.2720 0.2161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779091.65518054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.75943708
PAW double counting = 206097.39482781 -204756.91738066
entropy T*S EENTRO = -0.13901946
eigenvalues EBANDS = -31295.40899874
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.28660440 eV
energy without entropy = -2063.14758494 energy(sigma->0) = -2063.24026458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3186
total energy-change (2. order) : 0.1346321E-01 (-0.1921144E-01)
number of electron 1828.9998664 magnetization
augmentation part 351.1528750 magnetization
Broyden mixing:
rms(total) = 0.12353E+00 rms(broyden)= 0.12263E+00
rms(prec ) = 0.14093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7619
2.2390 2.2390 1.2382 0.7225 0.7225 0.7245 0.5410 0.4159 0.4159 0.4284
0.2717 0.2534 0.2534 0.2013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779114.63759359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.97052385
PAW double counting = 206098.87872948 -204755.63036792
entropy T*S EENTRO = -0.12080019
eigenvalues EBANDS = -31275.41334293
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.27314119 eV
energy without entropy = -2063.15234100 energy(sigma->0) = -2063.23287446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3204
total energy-change (2. order) : 0.4344847E-02 (-0.1148962E-01)
number of electron 1828.9998669 magnetization
augmentation part 351.1539230 magnetization
Broyden mixing:
rms(total) = 0.10010E+00 rms(broyden)= 0.99583E-01
rms(prec ) = 0.11464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7985
2.4987 2.4987 1.2076 1.2076 0.6690 0.6690 0.6231 0.4726 0.4116 0.4116
0.3446 0.2825 0.2528 0.2343 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779136.11823937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.29301363
PAW double counting = 206093.55437136 -204746.50185138
entropy T*S EENTRO = -0.13294952
eigenvalues EBANDS = -31258.04285118
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.26879635 eV
energy without entropy = -2063.13584682 energy(sigma->0) = -2063.22447984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3141
total energy-change (2. order) : 0.1114461E-02 (-0.5848459E-02)
number of electron 1828.9998668 magnetization
augmentation part 351.1029787 magnetization
Broyden mixing:
rms(total) = 0.69686E-01 rms(broyden)= 0.69276E-01
rms(prec ) = 0.84787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8276
2.6930 2.6930 1.3411 1.3411 0.7600 0.7600 0.6549 0.4260 0.4260 0.4432
0.4432 0.2909 0.2909 0.2506 0.2334 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779173.54050675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.52534129
PAW double counting = 206065.93247124 -204715.06363203
entropy T*S EENTRO = -0.12967172
eigenvalues EBANDS = -31224.67139403
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.26768188 eV
energy without entropy = -2063.13801017 energy(sigma->0) = -2063.22445798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3051
total energy-change (2. order) :-0.3727650E-03 (-0.3936416E-02)
number of electron 1828.9998668 magnetization
augmentation part 351.1191131 magnetization
Broyden mixing:
rms(total) = 0.65686E-01 rms(broyden)= 0.65327E-01
rms(prec ) = 0.78154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8271
2.7285 2.7285 1.4463 1.4463 0.7888 0.7888 0.6991 0.5018 0.5018 0.4111
0.4111 0.3636 0.2850 0.2850 0.2515 0.2299 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779207.07758911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.67999697
PAW double counting = 206075.32082449 -204722.09785074
entropy T*S EENTRO = -0.14087311
eigenvalues EBANDS = -31193.63227327
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.26805465 eV
energy without entropy = -2063.12718154 energy(sigma->0) = -2063.22109695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3132
total energy-change (2. order) : 0.7304593E-04 (-0.2585945E-02)
number of electron 1828.9998669 magnetization
augmentation part 351.1112384 magnetization
Broyden mixing:
rms(total) = 0.49437E-01 rms(broyden)= 0.49047E-01
rms(prec ) = 0.57045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8048
2.7447 2.3887 1.7238 1.1721 1.1721 0.7671 0.6243 0.6243 0.4112 0.4112
0.4436 0.4436 0.3269 0.2794 0.2794 0.2513 0.2288 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779227.20020041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.69317721
PAW double counting = 206080.66425608 -204727.27136787
entropy T*S EENTRO = -0.12544959
eigenvalues EBANDS = -31173.70810714
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.26798160 eV
energy without entropy = -2063.14253202 energy(sigma->0) = -2063.22616507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3285
total energy-change (2. order) :-0.1001949E-02 (-0.1982904E-02)
number of electron 1828.9998669 magnetization
augmentation part 351.1159854 magnetization
Broyden mixing:
rms(total) = 0.55403E-01 rms(broyden)= 0.55112E-01
rms(prec ) = 0.64396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7778
2.6666 2.3283 1.7459 1.2375 1.2375 0.7561 0.6508 0.6508 0.4481 0.4481
0.4163 0.4163 0.3505 0.2864 0.2864 0.2511 0.2305 0.1957 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779234.04314821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.69549595
PAW double counting = 206094.13906094 -204740.97649406
entropy T*S EENTRO = -0.13741975
eigenvalues EBANDS = -31166.62618853
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.26898355 eV
energy without entropy = -2063.13156380 energy(sigma->0) = -2063.22317697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3114
total energy-change (2. order) : 0.1077653E-02 (-0.5800054E-03)
number of electron 1828.9998669 magnetization
augmentation part 351.1027098 magnetization
Broyden mixing:
rms(total) = 0.20292E-01 rms(broyden)= 0.20136E-01
rms(prec ) = 0.27184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7802
2.7126 2.1552 1.9022 1.2655 1.2655 0.8925 0.6887 0.6887 0.4744 0.4744
0.4854 0.4105 0.4105 0.3322 0.2838 0.2838 0.2519 0.2312 0.1938 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779240.55447083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.68902846
PAW double counting = 206093.82264862 -204740.78959495
entropy T*S EENTRO = -0.13416409
eigenvalues EBANDS = -31159.98106322
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.26790590 eV
energy without entropy = -2063.13374181 energy(sigma->0) = -2063.22318454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) :-0.2590362E-02 (-0.2368280E-03)
number of electron 1828.9998668 magnetization
augmentation part 351.0936886 magnetization
Broyden mixing:
rms(total) = 0.21647E-01 rms(broyden)= 0.21615E-01
rms(prec ) = 0.28311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7984
2.7174 2.1637 1.6462 1.6462 1.3136 1.3136 0.7215 0.7215 0.5983 0.4881
0.4881 0.4120 0.4120 0.3843 0.3075 0.2855 0.2855 0.2516 0.2300 0.1953
0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779254.62327737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.72118604
PAW double counting = 206092.57985607 -204739.45309017
entropy T*S EENTRO = -0.13304253
eigenvalues EBANDS = -31146.04183842
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.27049626 eV
energy without entropy = -2063.13745374 energy(sigma->0) = -2063.22614875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2961
total energy-change (2. order) :-0.3827456E-02 (-0.3518941E-03)
number of electron 1828.9998668 magnetization
augmentation part 351.0782760 magnetization
Broyden mixing:
rms(total) = 0.13710E-01 rms(broyden)= 0.13561E-01
rms(prec ) = 0.18417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8260
2.8631 2.2386 2.2386 1.5059 1.5059 1.3178 0.7140 0.7140 0.6981 0.4935
0.4935 0.4587 0.4123 0.4123 0.3538 0.3214 0.2836 0.2836 0.2517 0.2300
0.1952 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779279.08406123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.76172519
PAW double counting = 206088.15094607 -204734.91725995
entropy T*S EENTRO = -0.13152465
eigenvalues EBANDS = -31121.73385925
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.27432372 eV
energy without entropy = -2063.14279906 energy(sigma->0) = -2063.23048217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2772
total energy-change (2. order) :-0.4256619E-02 (-0.1668453E-03)
number of electron 1828.9998668 magnetization
augmentation part 351.0770467 magnetization
Broyden mixing:
rms(total) = 0.14643E-01 rms(broyden)= 0.14608E-01
rms(prec ) = 0.18087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8443
3.0178 2.4342 2.4342 1.6086 1.6086 1.1572 0.7183 0.7183 0.6873 0.6873
0.5179 0.4650 0.4650 0.4114 0.4114 0.3254 0.3218 0.2838 0.2838 0.2516
0.2300 0.1953 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779302.01582029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.79985717
PAW double counting = 206087.69100744 -204734.47545356
entropy T*S EENTRO = -0.13123084
eigenvalues EBANDS = -31098.82665038
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.27858034 eV
energy without entropy = -2063.14734950 energy(sigma->0) = -2063.23483673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2790
total energy-change (2. order) :-0.2911330E-02 (-0.9114804E-04)
number of electron 1828.9998668 magnetization
augmentation part 351.0822189 magnetization
Broyden mixing:
rms(total) = 0.12232E-01 rms(broyden)= 0.12221E-01
rms(prec ) = 0.14731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8651
2.9270 2.9270 2.4501 1.5976 1.5976 1.1413 1.1413 0.7175 0.7175 0.7288
0.5061 0.5061 0.4131 0.4131 0.4527 0.4527 0.3211 0.3211 0.2839 0.2839
0.2516 0.2300 0.1952 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779317.59755447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.81808841
PAW double counting = 206085.92190715 -204732.88783038
entropy T*S EENTRO = -0.13170957
eigenvalues EBANDS = -31083.08410291
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.28149167 eV
energy without entropy = -2063.14978209 energy(sigma->0) = -2063.23758848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2637
total energy-change (2. order) :-0.3040333E-02 (-0.6394484E-04)
number of electron 1828.9998668 magnetization
augmentation part 351.0811761 magnetization
Broyden mixing:
rms(total) = 0.93263E-02 rms(broyden)= 0.93104E-02
rms(prec ) = 0.11199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8903
3.7846 2.8409 2.0417 2.0417 1.4763 1.4763 0.9929 0.8891 0.7076 0.7076
0.5100 0.5100 0.5154 0.4134 0.4134 0.4330 0.4330 0.3210 0.3210 0.2836
0.2836 0.2516 0.2300 0.1952 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779332.48514103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.82049100
PAW double counting = 206079.85576637 -204727.09532602
entropy T*S EENTRO = -0.13266654
eigenvalues EBANDS = -31067.92736590
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.28453200 eV
energy without entropy = -2063.15186546 energy(sigma->0) = -2063.24030982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2682
total energy-change (2. order) :-0.1408401E-02 (-0.3652294E-04)
number of electron 1828.9998668 magnetization
augmentation part 351.0832216 magnetization
Broyden mixing:
rms(total) = 0.60805E-02 rms(broyden)= 0.60637E-02
rms(prec ) = 0.72801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9430
4.7462 2.8921 2.2851 2.2851 1.5193 1.5193 1.0059 0.8401 0.8401 0.6899
0.6899 0.5344 0.4941 0.4941 0.4126 0.4126 0.3949 0.3949 0.3188 0.3188
0.2837 0.2837 0.2516 0.2300 0.1952 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779339.81102562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.82965885
PAW double counting = 206075.85458630 -204723.05782222
entropy T*S EENTRO = -0.13271811
eigenvalues EBANDS = -31060.64832973
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.28594040 eV
energy without entropy = -2063.15322229 energy(sigma->0) = -2063.24170103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2412
total energy-change (2. order) :-0.1240482E-02 (-0.2640963E-04)
number of electron 1828.9998668 magnetization
augmentation part 351.0819845 magnetization
Broyden mixing:
rms(total) = 0.52022E-02 rms(broyden)= 0.51844E-02
rms(prec ) = 0.63976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9704
5.4625 2.7636 2.4090 2.4090 1.5844 1.5844 1.0292 1.0292 0.7744 0.7137
0.7137 0.5505 0.5505 0.4861 0.4861 0.4123 0.4123 0.3835 0.3835 0.3168
0.3168 0.2839 0.2839 0.2516 0.2300 0.1952 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779346.63468961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.82851924
PAW double counting = 206074.28101869 -204721.50088891
entropy T*S EENTRO = -0.13303370
eigenvalues EBANDS = -31053.80781670
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.28718088 eV
energy without entropy = -2063.15414718 energy(sigma->0) = -2063.24283631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2466
total energy-change (2. order) :-0.6525065E-03 (-0.1199053E-04)
number of electron 1828.9998668 magnetization
augmentation part 351.0849600 magnetization
Broyden mixing:
rms(total) = 0.31129E-02 rms(broyden)= 0.31040E-02
rms(prec ) = 0.36306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0003
6.2564 2.8402 2.3931 2.3931 1.6607 1.6607 1.1087 0.9957 0.9957 0.7126
0.7126 0.5844 0.5844 0.5390 0.4692 0.4692 0.4119 0.4119 0.3749 0.3749
0.3146 0.3146 0.2836 0.2836 0.2516 0.2300 0.1952 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779348.82913975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.82744812
PAW double counting = 206074.77024762 -204721.97569346
entropy T*S EENTRO = -0.13266141
eigenvalues EBANDS = -31051.62774462
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.28783339 eV
energy without entropy = -2063.15517198 energy(sigma->0) = -2063.24361292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) :-0.5524617E-03 (-0.5305052E-05)
number of electron 1828.9998668 magnetization
augmentation part 351.0848671 magnetization
Broyden mixing:
rms(total) = 0.15693E-02 rms(broyden)= 0.15526E-02
rms(prec ) = 0.20495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0242
6.9189 2.8348 2.4141 2.4141 1.6335 1.6335 1.3110 1.0974 1.0974 0.7098
0.7098 0.7210 0.5885 0.5287 0.5287 0.4681 0.4681 0.4122 0.4122 0.3716
0.3716 0.3135 0.3135 0.2836 0.2836 0.2516 0.2300 0.1952 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779350.58962863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.82427043
PAW double counting = 206074.73812984 -204721.98958556
entropy T*S EENTRO = -0.13318685
eigenvalues EBANDS = -31049.81809520
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.28838585 eV
energy without entropy = -2063.15519900 energy(sigma->0) = -2063.24399023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.4679015E-03 (-0.2677097E-05)
number of electron 1828.9998669 magnetization
augmentation part 351.0858303 magnetization
Broyden mixing:
rms(total) = 0.10714E-02 rms(broyden)= 0.10629E-02
rms(prec ) = 0.14130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0410
7.3278 2.9214 2.4594 2.4594 1.6552 1.5552 1.5552 1.1456 1.1456 0.7107
0.7107 0.6709 0.6526 0.6526 0.5182 0.5182 0.4745 0.4745 0.4123 0.4123
0.3711 0.3711 0.3132 0.3132 0.2836 0.2836 0.2516 0.2300 0.1952 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779351.31475165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.82397655
PAW double counting = 206074.88641075 -204722.14965732
entropy T*S EENTRO = -0.13310888
eigenvalues EBANDS = -31049.08143332
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.28885375 eV
energy without entropy = -2063.15574487 energy(sigma->0) = -2063.24448413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1791
total energy-change (2. order) :-0.3962831E-03 (-0.1641577E-05)
number of electron 1828.9998669 magnetization
augmentation part 351.0854892 magnetization
Broyden mixing:
rms(total) = 0.10411E-02 rms(broyden)= 0.10405E-02
rms(prec ) = 0.12766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0672
7.6658 2.7652 2.7652 2.3254 2.3254 1.5909 1.5909 1.0622 1.0622 0.8622
0.7160 0.7160 0.7463 0.7463 0.5589 0.5165 0.5165 0.4649 0.4649 0.4123
0.4123 0.3704 0.3704 0.3133 0.3133 0.2836 0.2836 0.2516 0.2300 0.1952
0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779351.67765433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.82302917
PAW double counting = 206074.87799344 -204722.15154442
entropy T*S EENTRO = -0.13310818
eigenvalues EBANDS = -31048.70767583
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.28925004 eV
energy without entropy = -2063.15614186 energy(sigma->0) = -2063.24488064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1854
total energy-change (2. order) :-0.3492255E-03 (-0.1864627E-05)
number of electron 1828.9998669 magnetization
augmentation part 351.0857000 magnetization
Broyden mixing:
rms(total) = 0.75458E-03 rms(broyden)= 0.75308E-03
rms(prec ) = 0.91002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0929
7.9351 3.0948 3.0948 2.3389 2.3389 1.6317 1.6317 1.1279 1.1279 1.0482
0.7116 0.7116 0.6962 0.6699 0.6699 0.5352 0.5214 0.5214 0.4719 0.4719
0.4122 0.4122 0.3702 0.3702 0.3132 0.3132 0.2836 0.2836 0.2516 0.2300
0.1952 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779351.77783905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.82240703
PAW double counting = 206075.74912760 -204723.00134001
entropy T*S EENTRO = -0.13300596
eigenvalues EBANDS = -31048.62865899
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.28959926 eV
energy without entropy = -2063.15659330 energy(sigma->0) = -2063.24526394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1683
total energy-change (2. order) :-0.1748032E-03 (-0.9187111E-06)
number of electron 1828.9998669 magnetization
augmentation part 351.0851003 magnetization
Broyden mixing:
rms(total) = 0.45322E-03 rms(broyden)= 0.45099E-03
rms(prec ) = 0.53138E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1070
8.0940 3.6332 2.9471 2.3854 2.3854 1.6310 1.6310 1.1950 1.1950 1.0801
0.7911 0.7911 0.7104 0.7104 0.7286 0.5374 0.5200 0.5200 0.4123 0.4123
0.4699 0.4699 0.4836 0.3700 0.3700 0.3132 0.3132 0.2836 0.2836 0.2516
0.2300 0.1952 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779351.80861149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.82115919
PAW double counting = 206075.83025254 -204723.08090451
entropy T*S EENTRO = -0.13292757
eigenvalues EBANDS = -31048.59845234
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.28977406 eV
energy without entropy = -2063.15684649 energy(sigma->0) = -2063.24546487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1602
total energy-change (2. order) :-0.6879345E-04 (-0.4921376E-06)
number of electron 1828.9998669 magnetization
augmentation part 351.0848067 magnetization
Broyden mixing:
rms(total) = 0.27697E-03 rms(broyden)= 0.27619E-03
rms(prec ) = 0.33471E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1207
8.1684 4.0487 2.9247 2.4705 2.4705 1.6097 1.6097 1.2411 1.2411 1.0625
0.9394 0.9394 0.7138 0.7138 0.6779 0.6166 0.6166 0.5122 0.5122 0.4712
0.4712 0.4123 0.4123 0.4511 0.3701 0.3701 0.3132 0.3132 0.2836 0.2836
0.2516 0.2300 0.1952 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779351.81861968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.82034576
PAW double counting = 206075.95263438 -204723.19976005
entropy T*S EENTRO = -0.13296529
eigenvalues EBANDS = -31048.59118809
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.28984286 eV
energy without entropy = -2063.15687756 energy(sigma->0) = -2063.24552109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) :-0.3631448E-04 (-0.3807094E-06)
number of electron 1828.9998669 magnetization
augmentation part 351.0847275 magnetization
Broyden mixing:
rms(total) = 0.18517E-03 rms(broyden)= 0.18490E-03
rms(prec ) = 0.22885E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1494
8.2806 4.7217 2.8356 2.5560 2.5560 1.7746 1.5952 1.5952 1.1053 1.1053
1.0982 0.8468 0.8468 0.7104 0.7104 0.6566 0.6566 0.5288 0.5158 0.5158
0.4123 0.4123 0.4698 0.4698 0.4566 0.3701 0.3701 0.3132 0.3132 0.2836
0.2836 0.2516 0.2300 0.1952 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779351.82345001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.81993423
PAW double counting = 206076.06599500 -204723.30869581
entropy T*S EENTRO = -0.13297042
eigenvalues EBANDS = -31048.59040227
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.28987917 eV
energy without entropy = -2063.15690875 energy(sigma->0) = -2063.24555570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) :-0.2033354E-04 (-0.2625742E-06)
number of electron 1828.9998669 magnetization
augmentation part 351.0846578 magnetization
Broyden mixing:
rms(total) = 0.15166E-03 rms(broyden)= 0.15085E-03
rms(prec ) = 0.18389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1729
8.4899 5.4071 2.7576 2.5001 2.5001 2.1570 1.6054 1.6054 1.1577 1.1577
1.0070 1.0070 0.8371 0.8371 0.7128 0.7128 0.5835 0.5835 0.5877 0.4123
0.4123 0.5052 0.5052 0.4707 0.4707 0.4461 0.3701 0.3701 0.3132 0.3132
0.2836 0.2836 0.2516 0.2300 0.1952 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779351.83611908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.81995751
PAW double counting = 206076.00535441 -204723.24458095
entropy T*S EENTRO = -0.13295198
eigenvalues EBANDS = -31048.58126954
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.28989951 eV
energy without entropy = -2063.15694752 energy(sigma->0) = -2063.24558218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1350
total energy-change (2. order) :-0.7873605E-05 (-0.1513737E-06)
number of electron 1828.9998669 magnetization
augmentation part 351.0846578 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 612519.22868628
-Hartree energ DENC = -779351.84572748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.82013330
PAW double counting = 206075.96236180 -204723.19975381
entropy T*S EENTRO = -0.13294871
eigenvalues EBANDS = -31048.57368259
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.28990738 eV
energy without entropy = -2063.15695867 energy(sigma->0) = -2063.24559114
--------------------------------------------------------------------------------------------------------
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 -80.8346 2 -81.5410 3 -81.3870 4 -81.2718 5 -81.5462
6 -81.5392 7 -81.8927 8 -80.9002 9 -80.8145 10 -81.5393
11 -81.3516 12 -81.2514 13 -81.5411 14 -81.4903 15 -81.8932
16 -80.9776 17 -80.8634 18 -81.5361 19 -81.3394 20 -81.2566
21 -81.5380 22 -81.4796 23 -81.8927 24 -80.9920 25 -80.9549
26 -81.5410 27 -81.3577 28 -81.2688 29 -81.5327 30 -81.4972
31 -81.8926 32 -80.8943 33 -80.9072 34 -81.5390 35 -81.3748
36 -81.2798 37 -81.5336 38 -81.5003 39 -81.8932 40 -80.7773
41 -80.7864 42 -81.5401 43 -81.4219 44 -81.2494 45 -81.5439
46 -81.4603 47 -81.8922 48 -80.9238 49 -80.8465 50 -81.5373
51 -81.3716 52 -81.2470 53 -81.5403 54 -81.4632 55 -81.8927
56 -80.9797 57 -80.8954 58 -81.5401 59 -81.4285 60 -81.2627
61 -81.5445 62 -81.5139 63 -81.8932 64 -81.0032 65 -80.9110
66 -81.5400 67 -81.3870 68 -81.2615 69 -81.5370 70 -81.4820
71 -81.8930 72 -80.8954 73 -74.7093 74 -75.0954 75 -75.0928
76 -74.7307 77 -74.7263 78 -74.4789 79 -74.5229 80 -74.7313
81 -74.7623 82 -74.5911 83 -74.6072 84 -74.7408 85 -74.2721
86 -74.2713 87 -74.3267 88 -74.2677 89 -74.8461 90 -75.0939
91 -75.0968 92 -74.7653 93 -74.6660 94 -74.4678 95 -74.4873
96 -74.7754 97 -74.7658 98 -74.5777 99 -74.5785 100 -74.7566
101 -74.2735 102 -74.2416 103 -74.3511 104 -74.2722 105 -74.8053
106 -75.0937 107 -75.0951 108 -74.6559 109 -74.6570 110 -74.5008
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-.277E+02 0.658E+02 -.363E+03 0.309E+02 -.728E+02 0.366E+03 -.328E+01 0.699E+01 -.226E+01 0.116E-04 -.525E-04 0.924E-06
-.697E+02 0.179E+02 -.367E+03 0.768E+02 -.206E+02 0.370E+03 -.716E+01 0.266E+01 -.265E+01 0.390E-04 0.812E-04 0.257E-04
-.224E+02 0.719E+02 -.373E+03 0.248E+02 -.783E+02 0.377E+03 -.250E+01 0.655E+01 -.399E+01 0.670E-04 -.610E-04 0.131E-04
-.684E+02 0.180E+02 -.363E+03 0.758E+02 -.204E+02 0.365E+03 -.737E+01 0.233E+01 -.232E+01 0.497E-04 -.231E-04 -.146E-04
-.283E+02 0.620E+02 -.369E+03 0.312E+02 -.689E+02 0.372E+03 -.297E+01 0.686E+01 -.321E+01 0.754E-04 0.111E-03 0.384E-04
-.103E+02 0.745E+02 -.219E+03 0.882E+01 -.812E+02 0.218E+03 0.126E+01 0.585E+01 0.498E+00 0.200E-03 -.527E-03 0.234E-04
-.626E+02 0.250E+00 -.224E+03 0.667E+02 0.734E+00 0.220E+03 -.425E+01 -.106E+01 0.342E+01 0.530E-03 -.907E-04 -.166E-03
-.471E+02 -.633E+01 -.214E+03 0.491E+02 0.782E+01 0.220E+03 -.187E+01 -.185E+01 -.508E+01 0.400E-03 -.879E-04 0.262E-03
-----------------------------------------------------------------------------------------------
-.128E+03 0.137E+03 0.371E+03 0.261E-11 0.739E-12 -.369E-12 0.128E+03 -.136E+03 -.371E+03 -.226E-02 -.121E-02 -.443E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.82728 2.26070 14.38277 -0.000811 -0.002603 0.008540
2.37198 4.61121 6.72520 0.003743 0.008661 -2.179422
0.09464 2.31223 11.28703 0.004717 0.000596 -0.006219
2.37198 4.61121 9.66719 -0.007009 -0.017500 0.591744
0.06609 2.30532 8.19620 -0.028436 0.004987 1.541176
2.38728 4.64789 12.65184 0.005184 -0.000042 -0.018034
0.06609 2.30532 5.25421 0.004098 -0.014938 3.237327
2.26306 4.43897 15.59792 0.019913 0.000943 -0.031098
0.07012 6.94564 14.41349 -0.007010 0.003547 0.025335
2.37198 9.22299 6.72520 0.012767 0.002824 -2.168790
0.08944 6.95389 11.30087 0.006580 -0.001990 -0.004801
2.37198 9.22299 9.66719 -0.078757 -0.145258 0.583182
0.06609 6.91710 8.19620 -0.012173 -0.047627 1.608961
2.43449 9.29879 12.65589 0.007436 -0.001674 -0.025146
0.06609 6.91710 5.25421 -0.005925 -0.007096 3.247597
2.25329 9.18475 15.58641 0.016157 0.017411 -0.036640
0.05438 11.59483 14.43751 0.035659 0.031231 0.024247
2.37198 13.83477 6.72520 0.004275 0.007147 -2.158933
0.05258 11.51749 11.30878 0.005731 -0.002247 -0.003122
2.37198 13.83477 9.66719 -0.007319 -0.089504 0.593834
0.06609 11.52888 8.19620 0.023895 0.023213 1.639014
2.40402 0.02360 12.61867 0.006933 0.003220 -0.013670
0.06609 11.52888 5.25421 0.015448 0.018322 3.242990
2.25285 13.79546 15.60200 -0.003712 0.001598 0.027432
4.65204 2.24400 14.45901 0.001473 -0.003928 0.005061
6.98376 4.61121 6.72520 0.009550 0.012868 -2.179850
4.69915 2.34155 11.32290 0.002363 -0.000671 -0.009688
6.98376 4.61121 9.66719 -0.128020 -0.032025 0.656095
4.67787 2.30532 8.19620 -0.031857 -0.066416 1.697687
7.02620 4.64980 12.67273 0.000477 0.005024 -0.018935
4.67787 2.30532 5.25421 -0.023531 -0.023184 3.242780
6.82467 4.51079 15.62091 -0.008038 -0.014704 0.003555
4.62451 6.89759 14.46759 -0.000228 0.001408 0.016935
6.98376 9.22299 6.72520 0.007551 -0.007645 -2.171946
4.68590 6.92806 11.32464 0.008664 0.007945 -0.003359
6.98376 9.22299 9.66719 0.027831 -0.072808 0.594150
4.67787 6.91710 8.19620 -0.008407 -0.003178 1.706348
6.99286 9.23349 12.64254 0.014361 0.008454 -0.025701
4.67787 6.91710 5.25421 -0.005931 -0.004152 3.259348
6.83849 9.10073 15.60368 -0.116511 -0.048085 -0.084094
4.70204 11.57521 14.39718 -0.008108 0.012528 0.018831
6.98376 13.83477 6.72520 0.007383 0.000876 -2.173241
4.69520 11.53958 11.28619 -0.002767 0.003417 -0.000665
6.98376 13.83477 9.66719 0.094592 0.128939 0.590277
4.67787 11.52888 8.19620 -0.050551 -0.001845 1.528881
6.96414 13.81334 12.66763 -0.019944 -0.000666 -0.013452
4.67787 11.52888 5.25421 -0.013009 0.010775 3.250771
7.11642 0.15803 15.61595 0.008953 0.002429 0.008769
9.36541 2.37900 14.42319 -0.002220 -0.000992 0.007558
11.59554 4.61121 6.72520 -0.005031 0.006744 -2.168607
9.26444 2.28233 11.30244 -0.002744 0.004634 -0.002039
11.59554 4.61121 9.66719 0.081602 0.017735 0.468248
9.28965 2.30532 8.19620 0.015251 0.002182 1.618418
11.60720 4.60872 12.59298 -0.006844 0.004932 -0.001259
9.28965 2.30532 5.25421 0.007914 0.003022 3.240710
11.67184 4.74245 15.56873 -0.001857 0.010448 0.000340
9.28833 6.92911 14.40727 -0.041937 0.050615 0.085351
11.59554 9.22299 6.72520 -0.012739 -0.008528 -2.177939
9.30008 6.91476 11.29602 -0.005077 -0.011038 0.006414
11.59554 9.22299 9.66719 0.076552 0.141129 0.719975
9.28965 6.91710 8.19620 -0.006931 0.011282 1.558081
11.56049 9.19852 12.67838 -0.047295 -0.036887 -0.131073
9.28965 6.91710 5.25421 0.006874 0.006407 3.242428
11.68540 9.36389 15.64662 0.101950 0.129591 -0.239550
9.19925 11.47870 14.46626 -0.021430 -0.010427 0.027699
11.59554 13.83477 6.72520 -0.007204 -0.002336 -2.176670
9.30427 11.53628 11.31905 0.000425 -0.005009 -0.011190
11.59554 13.83477 9.66719 -0.054058 -0.078637 0.575814
9.28965 11.52888 8.19620 -0.006338 0.019523 1.682165
11.60604 0.02353 12.63928 -0.000434 -0.001048 -0.021380
9.28965 11.52888 5.25421 0.005105 0.005024 3.246844
11.42643 13.72008 15.60928 -0.009429 -0.000872 0.016048
1.39094 3.69280 14.13262 -0.009726 -0.004654 -0.010061
3.67297 3.31022 6.72520 2.276077 -2.282286 -0.928784
1.07100 1.30041 6.72520 -2.281176 2.281224 -0.916866
3.25682 0.91102 14.15550 -0.000270 -0.002265 -0.001974
1.45747 3.69765 11.17435 0.005347 -0.000709 0.001617
3.67297 3.31022 9.66719 1.891630 -1.884593 -0.293378
1.07100 1.30041 9.66719 -1.988181 1.991767 -0.305902
3.29208 0.92074 11.16333 -0.004988 0.000446 0.003905
1.36708 3.60630 8.19620 1.726400 1.734230 -0.138608
3.74883 3.21833 12.65824 -0.000437 0.000485 -0.003776
0.97517 1.38389 12.62279 -0.006834 -0.001604 0.001642
3.37689 1.00433 8.19620 -1.719728 -1.708867 -0.182440
1.36708 3.60630 5.25421 -0.357616 -0.346767 -0.239205
3.71932 3.28172 15.62757 0.011939 -0.007206 -0.004601
1.04754 1.39219 15.58170 -0.005009 0.000689 0.006697
3.37689 1.00433 5.25421 0.366165 0.365947 -0.246819
1.41344 8.37794 14.13675 -0.020669 -0.001095 -0.028439
3.67297 7.92200 6.72520 2.274259 -2.280013 -0.928143
1.07100 5.91219 6.72520 -2.277019 2.283378 -0.917538
3.25404 5.49885 14.18589 0.015544 0.006756 -0.005040
1.46852 8.32268 11.16858 0.004304 0.003892 0.000169
3.67297 7.92200 9.66719 1.906074 -1.905643 -0.299538
1.07100 5.91219 9.66719 -1.879270 1.943676 -0.339394
3.28111 5.52076 11.17619 -0.002420 0.000116 0.009716
1.36708 8.21808 8.19620 1.735909 1.738550 -0.143953
3.74581 7.82500 12.65453 -0.007124 0.000247 -0.002558
0.99367 6.02110 12.63174 -0.002866 0.000142 0.004880
3.37689 5.61611 8.19620 -1.739804 -1.735290 -0.147433
1.36708 8.21808 5.25421 -0.355825 -0.359411 -0.243948
3.72360 7.94394 15.61526 0.025549 -0.014250 0.018064
1.16102 6.07477 15.54819 -0.011046 0.005631 -0.011162
3.37689 5.61611 5.25421 0.359891 0.362312 -0.243856
1.44786 12.94080 14.11373 -0.004013 -0.000037 -0.004564
3.67297 12.53378 6.72520 2.283563 -2.281491 -0.917310
1.07100 10.52397 6.72520 -2.279774 2.287636 -0.922332
3.30543 10.14411 14.14913 0.004139 0.010273 -0.014771
1.45962 12.92849 11.16791 0.004024 -0.000103 0.006778
3.67297 12.53378 9.66719 1.983045 -1.931462 -0.325259
1.07100 10.52397 9.66719 -1.915476 1.964009 -0.324402
3.29691 10.14960 11.16334 -0.006354 0.001763 0.004369
1.36708 12.82986 8.19620 1.724563 1.725452 -0.162238
3.77551 12.45453 12.62764 -0.005477 -0.001246 -0.002779
0.99594 10.63065 12.63060 -0.008480 -0.001913 0.006790
3.37689 10.22789 8.19620 -1.698524 -1.707890 -0.181490
1.36708 12.82986 5.25421 -0.363279 -0.364951 -0.244259
3.77444 12.57755 15.55190 -0.000046 -0.011395 0.005995
1.13995 10.70283 15.58481 -0.035092 0.028670 -0.021498
3.37689 10.22789 5.25421 0.363613 0.350862 -0.251579
6.06402 3.64395 14.16428 -0.002343 -0.003143 -0.009139
8.28475 3.31022 6.72520 2.275590 -2.291278 -0.915484
5.68278 1.30041 6.72520 -2.286076 2.279490 -0.927213
7.93763 0.96560 14.17119 0.010261 0.004502 -0.007532
6.06512 3.69756 11.16590 0.006639 0.001396 0.000380
8.28475 3.31022 9.66719 1.946306 -1.900533 -0.307032
5.68278 1.30041 9.66719 -1.917128 1.899020 -0.322238
7.90787 0.92289 11.15451 -0.003246 -0.007134 -0.001375
5.97886 3.60630 8.19620 1.756788 1.755575 -0.147686
8.39083 3.24156 12.63530 0.002702 -0.001736 0.007938
5.59642 1.39660 12.65293 -0.002121 0.007728 -0.002074
7.98867 1.00433 8.19620 -1.717153 -1.722535 -0.172851
5.97886 3.60630 5.25421 -0.345965 -0.345802 -0.239944
8.47339 3.47556 15.53228 0.001246 -0.004913 0.001031
5.55249 1.20596 15.63442 -0.006145 0.001529 -0.007084
7.98867 1.00433 5.25421 0.357789 0.354671 -0.239552
6.02870 8.27524 14.13669 -0.057630 -0.038916 -0.142433
8.28475 7.92200 6.72520 2.281687 -2.283226 -0.916562
5.68278 5.91219 6.72520 -2.287281 2.275421 -0.927309
7.85665 5.54260 14.13759 -0.009221 -0.008392 0.007195
6.06183 8.29563 11.16472 -0.002703 0.001364 0.001914
8.28475 7.92200 9.66719 1.941826 -1.937762 -0.304345
5.68278 5.91219 9.66719 -1.906161 1.886500 -0.301714
7.89429 5.52629 11.17817 0.001854 0.002069 0.005475
5.97886 8.21808 8.19620 1.737478 1.731081 -0.156089
8.37303 7.82149 12.63879 0.003618 -0.001444 -0.001472
5.56997 5.97999 12.65407 -0.001302 0.002382 -0.004485
7.98867 5.61611 8.19620 -1.721064 -1.722495 -0.152819
5.97886 8.21808 5.25421 -0.353581 -0.362326 -0.250767
8.40304 7.97796 15.57547 0.020869 -0.007303 -0.008607
5.67494 5.98658 15.65289 -0.004970 -0.012198 -0.009558
7.98867 5.61611 5.25421 0.360072 0.360423 -0.243179
6.09720 12.95001 14.09142 -0.000457 0.001406 -0.008710
8.28475 12.53378 6.72520 2.280899 -2.276645 -0.922604
5.68278 10.52397 6.72520 -2.290047 2.292327 -0.914988
7.84810 10.09259 14.14808 0.091125 0.056826 -0.096655
6.07743 12.93055 11.17508 0.000314 0.000940 0.001744
8.28475 12.53378 9.66719 1.889521 -1.959817 -0.304792
5.68278 10.52397 9.66719 -1.942159 1.990215 -0.290379
7.89268 10.12684 11.17503 -0.000448 0.003565 0.000311
5.97886 12.82986 8.19620 1.732276 1.720744 -0.162243
8.36935 12.43509 12.65203 0.010415 -0.004025 0.008611
5.59759 10.61008 12.61390 0.002891 0.001354 -0.000043
7.98867 10.22789 8.19620 -1.740651 -1.751669 -0.142086
5.97886 12.82986 5.25421 -0.350399 -0.362333 -0.242813
8.17142 12.39703 15.61426 0.017938 -0.002396 -0.017294
5.74032 10.65681 15.56264 -0.046764 -0.000167 0.021774
7.98867 10.22789 5.25421 0.362375 0.351722 -0.246236
10.73313 3.74403 14.12373 0.000528 0.005740 0.008131
12.89653 3.31022 6.72520 2.297402 -2.295109 -0.914322
10.29456 1.30041 6.72520 -2.283894 2.277368 -0.920144
12.48298 0.86366 14.11147 0.000457 -0.001513 -0.000285
10.69041 3.70321 11.16701 0.000490 -0.001532 0.000149
12.89653 3.31022 9.66719 1.969805 -1.992126 -0.356811
10.29456 1.30041 9.66719 -1.904651 1.949458 -0.320416
12.50070 0.90111 11.17778 -0.000132 -0.004039 0.006461
10.59064 3.60630 8.19620 1.716303 1.729493 -0.164877
12.98077 3.20854 12.62046 0.000103 -0.004001 0.000578
10.20850 1.39832 12.64122 -0.001000 -0.001016 0.000022
12.60045 1.00433 8.19620 -1.734444 -1.726135 -0.150234
10.59064 3.60630 5.25421 -0.366381 -0.355995 -0.240605
12.77549 3.14709 15.53481 0.002939 -0.002141 0.003422
10.37120 1.45379 15.61291 -0.006996 0.005353 -0.004581
12.60045 1.00433 5.25421 0.349882 0.361607 -0.237439
10.71498 8.29621 14.13056 0.032464 0.022563 0.015242
12.89653 7.92200 6.72520 2.292059 -2.275739 -0.918470
10.29456 5.91219 6.72520 -2.284357 2.283693 -0.916494
12.56398 5.52192 14.12952 0.008336 0.003810 -0.000404
10.68132 8.30899 11.17518 0.015155 0.018985 0.040372
12.89653 7.92200 9.66719 1.947821 -1.912137 -0.316270
10.29456 5.91219 9.66719 -2.000273 1.982977 -0.287849
12.52079 5.53516 11.15612 0.009681 -0.000918 -0.001301
10.59064 8.21808 8.19620 1.719494 1.715281 -0.159803
12.99405 7.85225 12.63120 0.001959 0.005478 0.006785
10.21416 6.00714 12.63315 0.000472 -0.004669 -0.011376
12.60045 5.61611 8.19620 -1.712952 -1.700611 -0.177722
10.59064 8.21808 5.25421 -0.363476 -0.363204 -0.243293
12.82132 7.79584 15.58524 -0.017780 -0.056397 0.016313
10.20293 5.90757 15.59385 0.010662 0.005819 0.018066
12.60045 5.61611 5.25421 0.355484 0.365892 -0.244237
10.60642 12.88626 14.17713 -0.001484 -0.010075 -0.005076
12.89653 12.53378 6.72520 2.288119 -2.278193 -0.923186
10.29456 10.52397 6.72520 -2.275908 2.287972 -0.924413
12.51872 10.16998 14.18337 -0.008519 -0.015643 0.042856
10.66985 12.90955 11.15959 -0.004564 0.000647 0.003843
12.89653 12.53378 9.66719 1.928236 -1.885691 -0.338689
10.29456 10.52397 9.66719 -1.940322 1.883633 -0.297476
12.50969 10.14200 11.16327 -0.004251 -0.003385 0.015337
10.59064 12.82986 8.19620 1.720239 1.723119 -0.164941
12.96877 12.43482 12.64842 0.003690 -0.012133 0.002285
10.18858 10.59235 12.65303 0.023147 0.002489 -0.005820
12.60045 10.22789 8.19620 -1.746435 -1.744946 -0.153755
10.59064 12.82986 5.25421 -0.361776 -0.359769 -0.240280
12.99810 12.62834 15.60730 0.003714 -0.015049 -0.014329
10.16796 10.45925 15.63387 -0.026675 -0.073832 0.077003
12.60045 10.22789 5.25421 0.348310 0.347445 -0.241673
6.46854 8.72884 17.33584 0.044424 -0.050211 -0.686993
1.62893 4.21507 17.31351 -0.099970 0.114572 0.119680
1.76016 8.83193 17.35102 0.140699 -0.275589 0.245720
2.05513 13.42228 17.39234 -0.025174 0.048576 -0.024700
6.51860 3.74444 17.25169 -0.002949 0.030225 0.013108
7.77702 0.76505 17.22988 -0.032893 -0.001705 -0.013754
12.18756 4.93926 17.34704 0.049015 -0.100260 0.106195
12.42270 9.88833 17.24340 -0.110187 -0.023330 -0.005363
10.87467 13.16105 17.27671 0.005044 0.004153 0.001547
7.77103 8.78509 19.32650 -1.793450 -0.180376 1.508816
5.97661 8.83405 20.53531 1.645852 -0.121364 -0.904108
5.12085 7.18860 20.63138 -0.224143 -0.121280 -0.206561
6.77374 9.20749 22.14376 -0.014866 0.118006 0.483055
4.82966 10.21696 20.05649 -0.223933 -0.197484 -0.174487
8.86216 7.93822 19.70864 0.127624 1.439263 -0.402682
4.66661 6.93247 19.67452 -0.108865 -0.165977 -0.331016
5.77688 6.36791 20.91693 0.329671 -0.215632 0.013843
4.30081 7.19538 21.37743 0.185434 0.309619 -0.080015
7.44872 8.41080 22.45144 0.355885 -0.157209 0.098222
7.30287 10.15782 22.08858 0.305512 0.234357 0.085287
6.01425 9.29629 22.93755 -0.098265 0.019010 -0.066370
3.99278 10.28739 20.78546 0.344039 -0.196926 -0.026314
5.31265 11.18826 20.02098 0.292955 0.364299 -0.015592
4.37205 10.03296 19.08541 -0.104860 -0.042241 -0.368021
7.29376 8.67631 17.97000 -0.663383 0.197146 0.571596
0.94277 4.83470 17.63751 0.091923 -0.107012 -0.084817
2.14804 8.03093 17.76332 -0.134998 0.230710 -0.159136
2.64897 12.80977 17.85808 0.027699 -0.028603 -0.007728
6.92612 2.89370 17.52242 0.008838 -0.009209 -0.014917
8.64391 0.43570 17.54538 0.012289 -0.011066 -0.006930
12.48802 4.14052 17.82431 -0.049187 0.098598 -0.073003
13.31702 9.59670 17.51988 0.031823 -0.011983 0.002827
11.23788 12.33733 17.65664 0.004150 -0.005129 -0.009023
8.62314 6.89080 19.63961 -0.210397 -0.825845 0.218730
9.70192 8.15035 19.01822 -0.181829 -0.071940 -0.037002
9.20583 8.26603 20.68929 0.151029 -0.364131 0.575451
-----------------------------------------------------------------------------------
total drift: -0.001223 0.024751 0.127550
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2063.2899073789 eV
energy without entropy= -2063.1569586687 energy(sigma->0) = -2063.24559114
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volume of typ 1: 19.4 %
volume of typ 2: 5.3 %
volume of typ 3: 0.1 %
volume of typ 4: 0.2 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 2.280 6.556 2.223 11.059
2 2.267 6.575 2.113 10.955
3 2.270 6.543 2.123 10.936
4 2.282 6.621 2.177 11.080
5 2.269 6.587 2.130 10.986
6 2.265 6.566 2.084 10.915
7 2.207 6.433 2.140 10.780
8 2.279 6.561 2.247 11.087
9 2.281 6.555 2.238 11.074
10 2.267 6.575 2.113 10.955
11 2.269 6.541 2.123 10.933
12 2.283 6.624 2.181 11.088
13 2.269 6.587 2.129 10.985
14 2.267 6.570 2.098 10.934
15 2.207 6.433 2.140 10.780
16 2.280 6.568 2.227 11.075
17 2.279 6.550 2.224 11.053
18 2.267 6.575 2.113 10.955
19 2.269 6.537 2.120 10.926
20 2.283 6.624 2.181 11.088
21 2.269 6.587 2.129 10.985
22 2.269 6.577 2.100 10.945
23 2.207 6.433 2.140 10.780
24 2.272 6.562 2.216 11.050
25 2.275 6.540 2.197 11.012
26 2.267 6.575 2.113 10.955
27 2.269 6.536 2.122 10.926
28 2.282 6.621 2.175 11.078
29 2.269 6.587 2.128 10.984
30 2.266 6.565 2.092 10.923
31 2.207 6.433 2.140 10.780
32 2.280 6.558 2.248 11.085
33 2.274 6.536 2.203 11.013
34 2.267 6.575 2.113 10.955
35 2.268 6.535 2.122 10.925
36 2.282 6.621 2.176 11.080
37 2.269 6.587 2.128 10.984
38 2.268 6.573 2.096 10.936
39 2.207 6.433 2.141 10.781
40 2.280 6.568 2.271 11.120
41 2.278 6.548 2.227 11.054
42 2.267 6.575 2.113 10.955
43 2.271 6.547 2.123 10.940
44 2.283 6.624 2.180 11.087
45 2.269 6.587 2.130 10.987
46 2.268 6.572 2.105 10.945
47 2.207 6.433 2.140 10.780
48 2.284 6.557 2.243 11.084
49 2.278 6.548 2.223 11.049
50 2.267 6.575 2.113 10.955
51 2.269 6.540 2.123 10.932
52 2.284 6.626 2.186 11.095
53 2.269 6.587 2.129 10.985
54 2.271 6.581 2.111 10.964
55 2.207 6.433 2.140 10.780
56 2.279 6.564 2.242 11.085
57 2.274 6.542 2.201 11.017
58 2.267 6.575 2.113 10.955
59 2.269 6.541 2.117 10.927
60 2.283 6.622 2.176 11.080
61 2.269 6.587 2.130 10.986
62 2.265 6.565 2.088 10.919
63 2.207 6.433 2.140 10.780
64 2.279 6.554 2.232 11.065
65 2.274 6.537 2.203 11.014
66 2.267 6.575 2.113 10.955
67 2.268 6.536 2.119 10.922
68 2.283 6.623 2.179 11.085
69 2.269 6.587 2.128 10.984
70 2.268 6.571 2.100 10.939
71 2.207 6.433 2.140 10.780
72 2.284 6.562 2.244 11.090
73 1.265 2.859 0.004 4.127
74 1.267 2.849 0.003 4.119
75 1.267 2.849 0.003 4.119
76 1.266 2.848 0.003 4.117
77 1.265 2.852 0.003 4.120
78 1.267 2.842 0.003 4.113
79 1.267 2.846 0.003 4.116
80 1.265 2.853 0.003 4.122
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 2.859 0.003 4.128
85 1.274 2.792 0.003 4.070
86 1.276 2.828 0.004 4.108
87 1.278 2.821 0.004 4.103
88 1.274 2.792 0.003 4.070
89 1.265 2.863 0.004 4.133
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 4.109
93 1.265 2.848 0.003 4.116
94 1.267 2.842 0.003 4.112
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 2.846 0.003 4.117
100 1.267 2.858 0.003 4.128
101 1.274 2.792 0.003 4.070
102 1.276 2.823 0.004 4.103
103 1.279 2.806 0.004 4.089
104 1.274 2.792 0.003 4.070
105 1.266 2.862 0.004 4.131
106 1.267 2.849 0.003 4.119
107 1.267 2.849 0.003 4.119
108 1.266 2.843 0.003 4.112
109 1.265 2.848 0.003 4.116
110 1.267 2.845 0.003 4.115
111 1.268 2.842 0.003 4.113
112 1.265 2.859 0.003 4.127
113 1.267 2.858 0.003 4.128
114 1.267 2.846 0.003 4.117
115 1.269 2.841 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 2.812 0.004 4.095
119 1.277 2.825 0.004 4.106
120 1.274 2.793 0.003 4.070
121 1.265 2.858 0.004 4.127
122 1.267 2.849 0.003 4.119
123 1.267 2.849 0.003 4.119
124 1.264 2.859 0.004 4.126
125 1.265 2.850 0.003 4.118
126 1.267 2.844 0.003 4.114
127 1.268 2.840 0.003 4.111
128 1.265 2.854 0.003 4.122
129 1.267 2.858 0.003 4.128
130 1.267 2.844 0.003 4.115
131 1.267 2.843 0.003 4.113
132 1.267 2.858 0.003 4.128
133 1.274 2.792 0.003 4.070
134 1.280 2.807 0.004 4.091
135 1.276 2.827 0.004 4.107
136 1.274 2.792 0.003 4.070
137 1.265 2.862 0.004 4.130
138 1.267 2.849 0.003 4.119
139 1.267 2.849 0.003 4.119
140 1.269 2.833 0.003 4.105
141 1.265 2.854 0.003 4.121
142 1.267 2.844 0.003 4.114
143 1.267 2.841 0.003 4.112
144 1.265 2.855 0.003 4.123
145 1.267 2.858 0.003 4.128
146 1.268 2.843 0.003 4.114
147 1.268 2.839 0.003 4.111
148 1.267 2.859 0.003 4.128
149 1.274 2.793 0.003 4.070
150 1.278 2.814 0.004 4.096
151 1.275 2.825 0.004 4.104
152 1.274 2.792 0.003 4.070
153 1.269 2.841 0.003 4.114
154 1.267 2.849 0.003 4.119
155 1.267 2.849 0.003 4.119
156 1.268 2.843 0.003 4.115
157 1.265 2.858 0.003 4.126
158 1.267 2.842 0.003 4.112
159 1.267 2.846 0.003 4.116
160 1.265 2.853 0.003 4.121
161 1.267 2.859 0.003 4.128
162 1.267 2.843 0.003 4.114
163 1.268 2.846 0.003 4.117
164 1.267 2.858 0.003 4.128
165 1.274 2.792 0.003 4.070
166 1.276 2.823 0.004 4.103
167 1.279 2.811 0.004 4.094
168 1.274 2.793 0.003 4.070
169 1.269 2.842 0.003 4.115
170 1.267 2.849 0.003 4.119
171 1.267 2.849 0.003 4.119
172 1.268 2.844 0.003 4.116
173 1.265 2.853 0.003 4.122
174 1.267 2.844 0.003 4.114
175 1.267 2.843 0.003 4.114
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 2.823 0.004 4.104
184 1.274 2.792 0.003 4.070
185 1.269 2.835 0.003 4.106
186 1.267 2.849 0.003 4.119
187 1.267 2.849 0.003 4.119
188 1.265 2.865 0.004 4.133
189 1.265 2.854 0.003 4.122
190 1.267 2.844 0.003 4.114
191 1.267 2.846 0.003 4.116
192 1.265 2.852 0.003 4.120
193 1.267 2.859 0.003 4.128
194 1.267 2.846 0.003 4.117
195 1.268 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 1.278 2.811 0.004 4.092
199 1.278 2.822 0.004 4.104
200 1.274 2.792 0.003 4.070
201 1.264 2.856 0.004 4.124
202 1.267 2.849 0.003 4.119
203 1.267 2.849 0.003 4.119
204 1.264 2.861 0.003 4.128
205 1.265 2.853 0.003 4.121
206 1.267 2.843 0.003 4.113
207 1.267 2.842 0.003 4.112
208 1.265 2.847 0.003 4.115
209 1.267 2.858 0.003 4.128
210 1.267 2.845 0.003 4.115
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 2.821 0.004 4.102
215 1.275 2.826 0.004 4.105
216 1.274 2.792 0.003 4.070
217 1.269 2.863 0.007 4.139
218 1.260 2.880 0.009 4.149
219 1.258 2.883 0.009 4.149
220 1.259 2.886 0.009 4.154
221 1.258 2.885 0.008 4.151
222 1.256 2.891 0.008 4.155
223 1.260 2.878 0.009 4.147
224 1.256 2.888 0.008 4.153
225 1.256 2.891 0.009 4.155
226 1.259 2.821 0.010 4.090
227 0.706 0.896 0.165 1.767
228 0.672 1.512 0.017 2.202
229 0.675 1.523 0.018 2.216
230 0.672 1.511 0.017 2.201
231 0.672 1.464 0.040 2.175
232 0.162 0.002 0.000 0.165
233 0.163 0.002 0.000 0.166
234 0.159 0.002 0.000 0.161
235 0.164 0.002 0.000 0.166
236 0.163 0.002 0.000 0.166
237 0.161 0.002 0.000 0.163
238 0.158 0.002 0.000 0.160
239 0.164 0.002 0.000 0.166
240 0.162 0.002 0.000 0.165
241 0.130 0.006 0.000 0.136
242 0.152 0.006 0.000 0.158
243 0.153 0.005 0.000 0.159
244 0.154 0.006 0.000 0.161
245 0.148 0.006 0.000 0.154
246 0.150 0.006 0.000 0.156
247 0.153 0.006 0.000 0.159
248 0.149 0.006 0.000 0.155
249 0.151 0.006 0.000 0.157
250 0.171 0.002 0.000 0.173
251 0.164 0.002 0.000 0.166
252 0.169 0.002 0.000 0.171
--------------------------------------------------
tot 365.08 916.43 155.94 1437.46
total amount of memory used by VASP MPI-rank0 808372. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 37265. 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): 3898.562
User time (sec): 3418.262
System time (sec): 480.299
Elapsed time (sec): 3895.932
Maximum memory used (kb): 1430904.
Average memory used (kb): N/A
Minor page faults: 990794
Major page faults: 0
Voluntary context switches: 45553