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 04:57:11
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 0.582- 182 1.80 87 1.82 172 1.96 73 2.02 178 2.17 83 2.19 3 3.10 8 3.37
24 3.45
2 0.170 0.333 0.273- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.006 0.167 0.457- 83 1.85 178 1.87 77 1.95 176 2.01 79 2.14 174 2.16 5 3.09 1 3.10
4 0.170 0.333 0.391- 78 1.84 95 1.84 96 1.98 77 1.98 100 2.05 81 2.05 2 2.94 6 2.98
5 0.004 0.167 0.332- 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 0.172 0.336 0.512- 96 1.93 92 1.95 99 1.96 82 1.97 77 1.99 73 2.03 8 2.96 4 2.98
7 0.004 0.167 0.213- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.162 0.321 0.631- 218 1.84 73 1.86 86 1.86 103 1.97 92 2.03 6 2.96 1 3.37 25 3.44
9 0.004 0.502 0.583- 103 1.80 198 1.81 188 1.98 89 1.98 194 2.20 99 2.20 11 3.11 16 3.33
56 3.34
10 0.170 0.667 0.273- 90 1.84 107 1.84 101 2.05 120 2.05 97 2.05 116 2.05 12 2.94
11 0.005 0.503 0.457- 194 1.85 99 1.86 93 1.95 192 2.00 190 2.16 95 2.17 13 3.10 9 3.11
12 0.170 0.667 0.391- 94 1.84 111 1.84 93 1.97 112 1.99 97 2.05 116 2.05 10 2.94 14 2.99
13 0.004 0.500 0.332- 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 0.175 0.672 0.512- 112 1.92 108 1.92 115 1.96 98 1.97 89 2.02 93 2.02 16 2.93 12 2.99
43 3.46
15 0.004 0.500 0.213- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.162 0.663 0.630- 89 1.85 219 1.87 119 1.89 102 1.92 108 2.02 14 2.93 9 3.33 17 3.46
33 3.47
17 0.003 0.837 0.584- 214 1.80 119 1.81 105 1.97 204 1.99 210 2.18 115 2.25 19 3.13 24 3.32
64 3.37 16 3.46 72 3.46
18 0.170 1.000 0.273- 75 1.84 106 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.002 0.832 0.458- 115 1.85 210 1.87 208 1.94 109 2.00 206 2.17 111 2.17 21 3.11 17 3.13
20 0.170 1.000 0.391- 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 0.004 0.833 0.332- 212 1.84 113 1.84 111 2.05 206 2.05 107 2.05 202 2.05 23 2.94 19 3.11
22 0.172 0.001 0.511- 80 1.93 109 1.96 114 1.96 83 1.97 76 1.97 105 1.99 20 2.95 24 2.99
23 0.004 0.833 0.213- 216 1.84 117 1.84 107 2.05 202 2.05 21 2.94
24 0.162 0.997 0.631- 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 0.335 0.162 0.585- 135 1.81 86 1.82 76 1.95 121 2.01 131 2.21 82 2.24 27 3.14 32 3.34
48 3.43 8 3.44
26 0.504 0.333 0.273- 122 1.84 139 1.84 133 2.05 152 2.05 129 2.05 148 2.05 28 2.94
27 0.338 0.169 0.458- 82 1.86 131 1.86 125 1.93 80 2.00 78 2.18 127 2.19 29 3.13 25 3.14
28 0.504 0.333 0.391- 126 1.84 143 1.84 125 1.98 144 1.99 129 2.05 148 2.05 26 2.94 30 3.00
29 0.337 0.167 0.332- 84 1.84 129 1.84 127 2.05 78 2.05 123 2.05 74 2.05 31 2.94 27 3.13
30 0.507 0.336 0.513- 140 1.91 144 1.93 130 1.96 147 1.97 125 2.02 121 2.05 32 2.96 28 3.00
31 0.337 0.167 0.213- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.492 0.326 0.632- 221 1.83 121 1.85 151 1.87 134 1.95 140 2.08 30 2.96 25 3.34 33 3.44
33 0.333 0.499 0.585- 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 3.47
34 0.504 0.667 0.273- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.338 0.501 0.458- 147 1.86 98 1.86 141 1.95 96 2.00 94 2.18 143 2.19 37 3.13 33 3.14
36 0.504 0.667 0.391- 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 0.337 0.500 0.332- 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 0.512- 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 0.337 0.500 0.213- 149 1.84 104 1.84 90 2.05 139 2.05 37 2.94
40 0.493 0.658 0.631- 217 1.81 137 1.87 167 1.90 150 1.93 156 2.04 38 2.97 33 3.32
41 0.339 0.837 0.582- 118 1.79 167 1.81 153 1.98 108 2.01 114 2.18 163 2.21 43 3.11
42 0.504 1.000 0.273- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.338 0.834 0.457- 163 1.85 114 1.87 157 1.96 112 1.98 159 2.15 110 2.16 45 3.09 41 3.11
14 3.46
44 0.504 1.000 0.391- 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 0.337 0.833 0.332- 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 0.502 0.998 0.513- 153 1.88 157 1.95 162 1.97 131 1.97 128 2.02 124 2.04 48 2.96 44 3.00
47 0.337 0.833 0.213- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.513 0.011 0.632- 124 1.85 222 1.85 135 1.88 166 1.91 153 2.11 46 2.96 49 3.38 25 3.43
65 3.46
49 0.676 0.172 0.583- 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 0.837 0.333 0.273- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.668 0.165 0.457- 130 1.86 179 1.86 128 1.93 173 2.02 126 2.16 175 2.17 53 3.11 49 3.12
52 0.837 0.333 0.391- 191 1.84 174 1.84 173 1.97 192 1.98 177 2.05 196 2.05 54 2.92 50 2.94
53 0.670 0.167 0.332- 132 1.84 177 1.84 175 2.05 126 2.05 171 2.05 122 2.05 55 2.94 51 3.11
54 0.838 0.333 0.509- 173 1.92 192 1.94 178 1.96 169 1.96 195 1.97 188 2.03 52 2.92 56 2.98
55 0.670 0.167 0.213- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94
56 0.843 0.342 0.629- 188 1.86 223 1.87 199 1.88 182 1.94 169 1.99 54 2.98 9 3.34 57 3.44
57 0.670 0.500 0.583- 150 1.81 199 1.81 185 1.99 140 2.01 146 2.18 195 2.20 59 3.11 56 3.44
58 0.837 0.667 0.273- 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 0.457- 195 1.86 146 1.87 189 1.95 144 1.99 191 2.15 142 2.17 61 3.10 57 3.11
60 0.837 0.667 0.391- 190 1.84 207 1.84 208 1.98 189 1.99 193 2.05 212 2.05 58 2.94 62 3.04
61 0.670 0.500 0.332- 193 1.84 148 1.84 142 2.05 191 2.05 138 2.05 187 2.05 63 2.94 59 3.10
62 0.835 0.665 0.514- 185 1.90 211 1.96 194 1.97 189 1.98 204 2.01 208 2.04 64 2.98 60 3.04
63 0.670 0.500 0.213- 197 1.84 152 1.84 138 2.05 187 2.05 61 2.94
64 0.844 0.676 0.634- 224 1.83 215 1.87 204 1.88 198 1.93 185 2.12 62 2.98 17 3.37
65 0.664 0.830 0.585- 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
66 0.837 1.000 0.273- 171 1.84 202 1.84 184 2.05 213 2.05 180 2.05 209 2.05 68 2.94
67 0.672 0.834 0.458- 211 1.86 162 1.86 205 1.94 160 2.00 207 2.17 158 2.18 69 3.12 65 3.15
68 0.837 1.000 0.391- 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 0.670 0.833 0.332- 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 0.838 0.002 0.511- 172 1.91 176 1.92 179 1.96 210 1.97 205 1.99 201 2.07 68 2.97 72 2.98
71 0.670 0.833 0.213- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.825 0.992 0.631- 225 1.85 201 1.85 183 1.89 214 1.91 172 2.07 70 2.98 65 3.36 49 3.45
17 3.46
73 0.099 0.267 0.572- 8 1.86 1 2.02 6 2.03
74 0.264 0.239 0.273- 2 1.84 31 2.05 29 2.05
75 0.076 0.094 0.273- 18 1.84 7 2.05 5 2.05
76 0.234 0.066 0.573- 25 1.95 22 1.97 24 2.00
77 0.104 0.267 0.452- 3 1.95 4 1.98 6 1.99
78 0.264 0.239 0.391- 4 1.84 29 2.05 27 2.18
79 0.076 0.094 0.391- 20 1.84 5 2.05 3 2.14
80 0.237 0.067 0.452- 22 1.93 20 1.98 27 2.00
81 0.098 0.261 0.332- 5 1.84 4 2.05 2 2.05
82 0.270 0.233 0.512- 27 1.86 6 1.97 25 2.24
83 0.069 0.100 0.511- 3 1.85 22 1.97 1 2.19
84 0.243 0.073 0.332- 29 1.84 20 2.05 18 2.05
85 0.098 0.261 0.213- 7 1.84 2 2.05
86 0.268 0.237 0.632- 25 1.82 8 1.86
87 0.075 0.100 0.630- 1 1.82 24 1.87
88 0.243 0.073 0.213- 31 1.84 18 2.05
89 0.101 0.606 0.572- 16 1.85 9 1.98 14 2.02
90 0.264 0.573 0.273- 10 1.84 39 2.05 37 2.05
91 0.076 0.427 0.273- 2 1.84 15 2.05 13 2.05
92 0.234 0.398 0.574- 6 1.95 33 1.98 8 2.03
93 0.105 0.602 0.452- 11 1.95 12 1.97 14 2.02
94 0.264 0.573 0.391- 12 1.84 37 2.05 35 2.18
95 0.076 0.427 0.391- 4 1.84 13 2.05 11 2.17
96 0.236 0.399 0.452- 6 1.93 4 1.98 35 2.00
97 0.098 0.594 0.332- 13 1.84 12 2.05 10 2.05
98 0.270 0.566 0.512- 35 1.86 14 1.97 33 2.22
99 0.071 0.435 0.511- 11 1.86 6 1.96 9 2.20
100 0.243 0.406 0.332- 37 1.84 4 2.05 2 2.05
101 0.098 0.594 0.213- 15 1.84 10 2.05
102 0.268 0.574 0.632- 33 1.80 16 1.92
103 0.083 0.439 0.629- 9 1.80 8 1.97
104 0.243 0.406 0.213- 39 1.84 2 2.05
105 0.103 0.935 0.571- 24 1.90 17 1.97 22 1.99
106 0.264 0.906 0.273- 18 1.84 47 2.05 45 2.05
107 0.076 0.761 0.273- 10 1.84 23 2.05 21 2.05
108 0.238 0.733 0.572- 14 1.92 41 2.01 16 2.02
109 0.104 0.934 0.452- 22 1.96 20 1.98 19 2.00
110 0.264 0.906 0.391- 20 1.84 45 2.05 43 2.16
111 0.076 0.761 0.391- 12 1.84 21 2.05 19 2.17
112 0.237 0.734 0.452- 14 1.92 43 1.98 12 1.99
113 0.098 0.927 0.332- 21 1.84 20 2.05 18 2.05
114 0.272 0.900 0.511- 43 1.87 22 1.96 41 2.18
115 0.071 0.768 0.511- 19 1.85 14 1.96 17 2.25
116 0.243 0.739 0.332- 45 1.84 12 2.05 10 2.05
117 0.098 0.927 0.213- 23 1.84 18 2.05
118 0.272 0.909 0.629- 41 1.79 24 1.95
119 0.083 0.774 0.630- 17 1.81 16 1.89
120 0.243 0.739 0.213- 47 1.84 10 2.05
121 0.437 0.263 0.573- 32 1.85 25 2.01 30 2.05
122 0.598 0.239 0.273- 26 1.84 55 2.05 53 2.05
123 0.410 0.094 0.273- 42 1.84 31 2.05 29 2.05
124 0.573 0.070 0.573- 48 1.85 49 2.02 46 2.04
125 0.437 0.267 0.452- 27 1.93 28 1.98 30 2.02
126 0.598 0.239 0.391- 28 1.84 53 2.05 51 2.16
127 0.410 0.094 0.391- 44 1.84 29 2.05 27 2.19
128 0.570 0.067 0.451- 51 1.93 44 1.98 46 2.02
129 0.431 0.261 0.332- 29 1.84 28 2.05 26 2.05
130 0.605 0.234 0.511- 51 1.86 30 1.96 49 2.21
131 0.403 0.101 0.512- 27 1.86 46 1.97 25 2.21
132 0.576 0.073 0.332- 53 1.84 44 2.05 42 2.05
133 0.431 0.261 0.213- 31 1.84 26 2.05
134 0.611 0.251 0.628- 49 1.80 32 1.95
135 0.400 0.087 0.632- 25 1.81 48 1.88
136 0.576 0.073 0.213- 55 1.84 42 2.05
137 0.435 0.598 0.572- 40 1.87 33 1.99 38 2.02
138 0.598 0.573 0.273- 34 1.84 63 2.05 61 2.05
139 0.410 0.427 0.273- 26 1.84 39 2.05 37 2.05
140 0.567 0.401 0.572- 30 1.91 57 2.01 32 2.08
141 0.437 0.600 0.452- 35 1.95 38 1.98 36 1.99
142 0.598 0.573 0.391- 36 1.84 61 2.05 59 2.17
143 0.410 0.427 0.391- 28 1.84 37 2.05 35 2.19
144 0.570 0.399 0.452- 30 1.93 28 1.99 59 1.99
145 0.431 0.594 0.332- 37 1.84 36 2.05 34 2.05
146 0.604 0.565 0.511- 59 1.87 38 1.97 57 2.18
147 0.401 0.432 0.512- 35 1.86 30 1.97 33 2.24
148 0.576 0.406 0.332- 61 1.84 28 2.05 26 2.05
149 0.431 0.594 0.213- 39 1.84 34 2.05
150 0.606 0.576 0.630- 57 1.81 40 1.93
151 0.409 0.433 0.633- 33 1.83 32 1.87
152 0.576 0.406 0.213- 63 1.84 26 2.05
153 0.440 0.936 0.570- 46 1.88 41 1.98 48 2.11
154 0.598 0.906 0.273- 42 1.84 71 2.05 69 2.05
155 0.410 0.761 0.273- 34 1.84 47 2.05 45 2.05
156 0.567 0.729 0.572- 38 1.93 65 1.96 40 2.04
157 0.438 0.935 0.452- 46 1.95 43 1.96 44 1.98
158 0.598 0.906 0.391- 44 1.84 69 2.05 67 2.18
159 0.410 0.761 0.391- 36 1.84 45 2.05 43 2.15
160 0.570 0.732 0.452- 38 1.94 36 1.98 67 2.00
161 0.431 0.927 0.332- 45 1.84 44 2.05 42 2.05
162 0.604 0.899 0.512- 67 1.86 46 1.97 65 2.21
163 0.404 0.767 0.510- 43 1.85 38 1.96 41 2.21
164 0.576 0.739 0.332- 69 1.84 36 2.05 34 2.05
165 0.431 0.927 0.213- 47 1.84 42 2.05
166 0.590 0.896 0.632- 65 1.79 48 1.91
167 0.414 0.770 0.630- 41 1.81 40 1.90
168 0.576 0.739 0.213- 71 1.84 34 2.05
169 0.775 0.270 0.571- 49 1.96 54 1.96 56 1.99
170 0.931 0.239 0.273- 50 1.84 7 2.05 5 2.05
171 0.743 0.094 0.273- 66 1.84 55 2.05 53 2.05
172 0.901 0.062 0.571- 70 1.91 1 1.96 72 2.07
173 0.772 0.268 0.452- 54 1.92 52 1.97 51 2.02
174 0.931 0.239 0.391- 52 1.84 5 2.05 3 2.16
175 0.743 0.094 0.391- 68 1.84 53 2.05 51 2.17
176 0.903 0.065 0.452- 70 1.92 68 1.98 3 2.01
177 0.764 0.261 0.332- 53 1.84 52 2.05 50 2.05
178 0.937 0.232 0.511- 3 1.87 54 1.96 1 2.17
179 0.737 0.101 0.511- 51 1.86 70 1.96 49 2.20
180 0.910 0.073 0.332- 5 1.84 68 2.05 66 2.05
181 0.764 0.261 0.213- 55 1.84 50 2.05
182 0.922 0.227 0.628- 1 1.80 56 1.94
183 0.748 0.105 0.631- 49 1.81 72 1.89
184 0.910 0.073 0.213- 7 1.84 66 2.05
185 0.773 0.599 0.572- 62 1.90 57 1.99 64 2.12
186 0.931 0.573 0.273- 58 1.84 15 2.05 13 2.05
187 0.743 0.427 0.273- 50 1.84 63 2.05 61 2.05
188 0.907 0.399 0.572- 56 1.86 9 1.98 54 2.03
189 0.771 0.600 0.452- 59 1.95 62 1.98 60 1.99
190 0.931 0.573 0.391- 60 1.84 13 2.05 11 2.16
191 0.743 0.427 0.391- 52 1.84 61 2.05 59 2.15
192 0.904 0.400 0.452- 54 1.94 52 1.98 11 2.00
193 0.764 0.594 0.332- 61 1.84 60 2.05 58 2.05
194 0.938 0.567 0.511- 11 1.85 62 1.97 9 2.20
195 0.737 0.434 0.511- 59 1.86 54 1.97 57 2.20
196 0.910 0.406 0.332- 13 1.84 52 2.05 50 2.05
197 0.764 0.594 0.213- 63 1.84 58 2.05
198 0.926 0.563 0.630- 9 1.81 64 1.93
199 0.736 0.426 0.630- 57 1.81 56 1.88
200 0.910 0.406 0.213- 15 1.84 50 2.05
201 0.765 0.932 0.573- 72 1.85 65 2.01 70 2.07
202 0.931 0.906 0.273- 66 1.84 23 2.05 21 2.05
203 0.743 0.761 0.273- 58 1.84 71 2.05 69 2.05
204 0.904 0.734 0.574- 64 1.88 17 1.99 62 2.01
205 0.770 0.933 0.452- 67 1.94 68 1.98 70 1.99
206 0.931 0.906 0.391- 68 1.84 21 2.05 19 2.17
207 0.743 0.761 0.391- 60 1.84 69 2.05 67 2.17
208 0.903 0.733 0.452- 19 1.94 60 1.98 62 2.04
209 0.764 0.927 0.332- 69 1.84 68 2.05 66 2.05
210 0.936 0.899 0.512- 19 1.87 70 1.97 17 2.18
211 0.736 0.766 0.512- 67 1.86 62 1.96 65 2.25
212 0.910 0.739 0.332- 21 1.84 60 2.05 58 2.05
213 0.764 0.927 0.213- 71 1.84 66 2.05
214 0.938 0.913 0.631- 17 1.80 72 1.91
215 0.736 0.757 0.632- 65 1.83 64 1.87
216 0.910 0.739 0.213- 23 1.84 58 2.05
217 0.468 0.632 0.702- 40 1.81
218 0.115 0.303 0.700- 242 0.98 8 1.84
219 0.122 0.638 0.701- 243 0.99 16 1.87
220 0.148 0.970 0.703- 244 0.97 24 1.84
221 0.470 0.271 0.698- 245 0.98 32 1.83
222 0.561 0.055 0.697- 246 0.98 48 1.85
223 0.880 0.356 0.701- 247 0.98 56 1.87
224 0.902 0.715 0.697- 248 0.98 64 1.83
225 0.786 0.953 0.699- 249 0.98 72 1.85
226 0.604 0.631 0.757- 241 1.16 231 1.45
227 0.429 0.642 0.814- 230 1.82 229 1.83 228 1.83
228 0.367 0.526 0.822- 233 1.08 232 1.09 234 1.11 227 1.83
229 0.503 0.666 0.874- 235 1.08 236 1.08 237 1.11 227 1.83
230 0.351 0.745 0.800- 239 1.08 240 1.09 238 1.11 227 1.82
231 0.671 0.564 0.783- 250 1.05 252 1.10 251 1.12 226 1.45
232 0.325 0.509 0.786- 228 1.09
233 0.413 0.464 0.831- 228 1.08
234 0.314 0.529 0.856- 228 1.11
235 0.549 0.606 0.884- 229 1.08
236 0.542 0.733 0.869- 229 1.08
237 0.454 0.676 0.909- 229 1.11
238 0.298 0.753 0.834- 230 1.11
239 0.388 0.814 0.796- 230 1.08
240 0.309 0.734 0.764- 230 1.09
241 0.566 0.618 0.716- 226 1.16
242 0.062 0.345 0.712- 218 0.98
243 0.145 0.577 0.717- 219 0.99
244 0.191 0.927 0.722- 220 0.97
245 0.499 0.209 0.709- 221 0.98
246 0.624 0.032 0.709- 222 0.98
247 0.899 0.298 0.721- 223 0.98
248 0.968 0.694 0.707- 224 0.98
249 0.814 0.894 0.715- 225 0.98
250 0.650 0.491 0.779- 231 1.05
251 0.742 0.575 0.762- 231 1.12
252 0.684 0.594 0.823- 231 1.10
LATTYP: Found a simple tetragonal cell.
ALAT = 13.8353400000
C/A-ratio = 1.7901952536
Lattice vectors:
A1 = ( 13.8353400000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 13.8353400000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 24.7679600000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4740.9995
direct lattice vectors reciprocal lattice vectors
13.835340000 0.000000000 0.000000000 0.072278672 0.000000000 0.000000000
0.000000000 13.835340000 0.000000000 0.000000000 0.072278672 0.000000000
0.000000000 0.000000000 24.767960000 0.000000000 0.000000000 0.040374742
length of vectors
13.835340000 13.835340000 24.767960000 0.072278672 0.072278672 0.040374742
position of ions in fractional coordinates (direct lattice)
0.998615420 0.163174180 0.581655940
0.170413800 0.333250240 0.272631880
0.005876820 0.167197670 0.456744860
0.170413800 0.333250240 0.391413970
0.003747130 0.166583570 0.332022930
0.171767120 0.336107490 0.511910690
0.003747130 0.166583570 0.213240840
0.162216090 0.320587810 0.630851040
0.004283720 0.501646200 0.582866110
0.170413800 0.666583570 0.272631880
0.005388020 0.502668320 0.457321350
0.170413800 0.666583570 0.391413970
0.003747130 0.499916910 0.332022930
0.175017580 0.672345220 0.511912900
0.003747130 0.499916910 0.213240840
0.161675390 0.663244040 0.630027800
0.002789540 0.837445720 0.583931950
0.170413800 0.999916910 0.272631880
0.002299750 0.832193840 0.457612720
0.170413800 0.999916910 0.391413970
0.003747130 0.833250240 0.332022930
0.172457440 0.001355220 0.510524800
0.003747130 0.833250240 0.213240840
0.161774290 0.996734300 0.630882300
0.335036590 0.162145010 0.584959800
0.503747130 0.333250240 0.272631880
0.338487050 0.169076030 0.458286610
0.503747130 0.333250240 0.391413970
0.337080460 0.166583570 0.332022930
0.506781770 0.336271950 0.512507410
0.337080460 0.166583570 0.213240840
0.491998700 0.325930120 0.631604700
0.333100070 0.498637590 0.585306390
0.503747130 0.666583570 0.272631880
0.337686460 0.500939270 0.458364340
0.503747130 0.666583570 0.391413970
0.337080460 0.499916910 0.332022930
0.504694720 0.667482060 0.511598280
0.337080460 0.499916910 0.213240840
0.493084750 0.657711980 0.631408090
0.338843700 0.836583540 0.582272800
0.503747130 0.999916910 0.272631880
0.338496940 0.834062840 0.456760380
0.503747130 0.999916910 0.391413970
0.337080460 0.833250240 0.332022930
0.502333070 0.998354150 0.512549340
0.337080460 0.833250240 0.213240840
0.513406180 0.011353150 0.631536800
0.675617510 0.172026840 0.583330470
0.837080460 0.333250240 0.272631880
0.668432820 0.164954820 0.457398010
0.837080460 0.333250240 0.391413970
0.670413800 0.166583570 0.332022930
0.837854880 0.332965310 0.509408790
0.670413800 0.166583570 0.213240840
0.842877810 0.342266320 0.629407110
0.670207430 0.500288860 0.582710510
0.837080460 0.666583570 0.272631880
0.671747800 0.500359310 0.457122860
0.837080460 0.666583570 0.391413970
0.670413800 0.499916910 0.332022930
0.834833520 0.665023690 0.514002470
0.670413800 0.499916910 0.213240840
0.843652020 0.676094550 0.634109950
0.664008640 0.829910950 0.585058860
0.837080460 0.999916910 0.272631880
0.671605650 0.833748200 0.458085430
0.837080460 0.999916910 0.391413970
0.670413800 0.833250240 0.332022930
0.837772440 0.001722070 0.511323660
0.670413800 0.833250240 0.213240840
0.825134870 0.991903680 0.631140310
0.099441740 0.266951260 0.571696950
0.264447130 0.239216910 0.272631880
0.076380460 0.093950240 0.272631880
0.234264190 0.065734380 0.572713630
0.104354000 0.267260670 0.452241660
0.264447130 0.239216910 0.391413970
0.076380460 0.093950240 0.391413970
0.236909370 0.066516210 0.451790170
0.097780460 0.260616910 0.332022930
0.269847520 0.232524630 0.512189340
0.069473390 0.100047120 0.510731360
0.243047130 0.072550240 0.332022930
0.097780460 0.260616910 0.213240840
0.267685620 0.237289070 0.632197910
0.074579050 0.100194660 0.630093880
0.243047130 0.072550240 0.213240840
0.101092560 0.605552210 0.571665620
0.264447130 0.572550240 0.272631880
0.076380460 0.427283570 0.272631880
0.234207080 0.397547220 0.573785480
0.105148420 0.601537170 0.451973050
0.264447130 0.572550240 0.391413970
0.076380460 0.427283570 0.391413970
0.236181070 0.399037340 0.452330600
0.097780460 0.593950240 0.332022930
0.269732050 0.565643440 0.512026080
0.070788700 0.435214050 0.511069640
0.243047130 0.405883570 0.332022930
0.097780460 0.593950240 0.213240840
0.267899390 0.574332150 0.631871630
0.083110790 0.439321900 0.628896160
0.243047130 0.405883570 0.213240840
0.103420450 0.935261320 0.570760750
0.264447130 0.905883570 0.272631880
0.076380460 0.760616910 0.272631880
0.237983050 0.733102700 0.572211540
0.104471900 0.934428680 0.451994660
0.264447130 0.905883570 0.391413970
0.076380460 0.760616910 0.391413970
0.237312440 0.733639060 0.451742000
0.097780460 0.927283570 0.332022930
0.271948570 0.900177400 0.510918540
0.070875380 0.768326290 0.511031640
0.243047130 0.739216910 0.332022930
0.097780460 0.927283570 0.213240840
0.271802030 0.908885890 0.628904500
0.082632500 0.774327040 0.630081410
0.243047130 0.739216910 0.213240840
0.437039350 0.263292080 0.572964750
0.597780460 0.239216910 0.272631880
0.409713800 0.093950240 0.272631880
0.572609530 0.069733990 0.573211840
0.437286570 0.267204300 0.451926720
0.597780460 0.239216910 0.391413970
0.409713800 0.093950240 0.391413970
0.570477740 0.066663550 0.451474030
0.431113800 0.260616910 0.332022930
0.605392270 0.234247150 0.511248120
0.403377570 0.100799100 0.511972820
0.576380460 0.072550240 0.332022930
0.431113800 0.260616910 0.213240840
0.611198980 0.251171530 0.628182100
0.400294850 0.087083820 0.632337390
0.576380460 0.072550240 0.213240840
0.434714790 0.598027520 0.571889430
0.597780460 0.572550240 0.272631880
0.409713800 0.427283570 0.272631880
0.566687880 0.400540530 0.571875530
0.437201140 0.599632440 0.451926300
0.597780460 0.572550240 0.391413970
0.409713800 0.427283570 0.391413970
0.569507750 0.399383410 0.452411330
0.431113800 0.593950240 0.332022930
0.604158990 0.565205390 0.511431450
0.401492030 0.432303150 0.512060010
0.576380460 0.405883570 0.332022930
0.431113800 0.593950240 0.213240840
0.606199170 0.575822630 0.630496600
0.408979840 0.432772310 0.633111520
0.576380460 0.405883570 0.213240840
0.439778820 0.935822900 0.570091960
0.597780460 0.905883570 0.272631880
0.409713800 0.760616910 0.272631880
0.566603560 0.729322320 0.572413820
0.438257650 0.934554310 0.452270820
0.597780460 0.905883570 0.391413970
0.409713800 0.760616910 0.391413970
0.569520920 0.731899230 0.452303370
0.431113800 0.927283570 0.332022930
0.603948770 0.898785250 0.511834710
0.403644640 0.766879640 0.510390750
0.576380460 0.739216910 0.332022930
0.431113800 0.927283570 0.213240840
0.589845230 0.896120850 0.631550580
0.413894890 0.770070470 0.629502930
0.576380460 0.739216910 0.213240840
0.774779380 0.270479770 0.571252050
0.931113800 0.239216910 0.272631880
0.743047130 0.093950240 0.272631880
0.901287140 0.062315150 0.570824530
0.771594510 0.267641370 0.451924210
0.931113800 0.239216910 0.391413970
0.743047130 0.093950240 0.391413970
0.902559970 0.065063760 0.452360520
0.764447130 0.260616910 0.332022930
0.937173650 0.231798230 0.510570800
0.736832380 0.101101600 0.511392500
0.909713800 0.072550240 0.332022930
0.764447130 0.260616910 0.213240840
0.922085420 0.226831520 0.628161920
0.748401450 0.105040500 0.631284620
0.909713800 0.072550240 0.213240840
0.772945750 0.599442460 0.571659680
0.931113800 0.572550240 0.272631880
0.743047130 0.427283570 0.272631880
0.907344740 0.398721010 0.571516880
0.770963900 0.600491250 0.452286390
0.931113800 0.572550240 0.391413970
0.743047130 0.427283570 0.391413970
0.903942450 0.399997210 0.451505560
0.764447130 0.593950240 0.332022930
0.938056440 0.567446340 0.511005320
0.737195340 0.434105020 0.511221980
0.909713800 0.405883570 0.332022930
0.764447130 0.593950240 0.213240840
0.925600420 0.563182130 0.630177900
0.736478430 0.426439500 0.630474100
0.909713800 0.405883570 0.213240840
0.765493360 0.931827800 0.573347480
0.931113800 0.905883570 0.272631880
0.743047130 0.760616910 0.272631880
0.903910490 0.734184910 0.574106710
0.770192580 0.933072280 0.451638100
0.931113800 0.905883570 0.391413970
0.743047130 0.760616910 0.391413970
0.903216130 0.733069570 0.451755980
0.764447130 0.927283570 0.332022930
0.936193820 0.898594540 0.511800570
0.735593460 0.765628980 0.511936800
0.909713800 0.739216910 0.332022930
0.764447130 0.927283570 0.213240840
0.938369050 0.912500860 0.631078460
0.735834750 0.757393790 0.632132020
0.909713800 0.739216910 0.213240840
0.468067470 0.632431380 0.701884200
0.114572510 0.303169240 0.699581220
0.121848700 0.638335520 0.700884190
0.147853140 0.970385170 0.703391450
0.469913970 0.271036400 0.697716900
0.560967140 0.055334600 0.696812330
0.880331950 0.356204580 0.701411770
0.902473250 0.715152350 0.696715380
0.786117350 0.952973730 0.699010630
0.604309440 0.631108030 0.756883700
0.428707530 0.642150730 0.814178810
0.367268490 0.525878060 0.822058620
0.502741030 0.665840640 0.873720710
0.351209920 0.745425610 0.800203330
0.670877660 0.564379270 0.782790690
0.325296790 0.509277690 0.786099130
0.413035750 0.464267850 0.830572860
0.314416650 0.528621570 0.855917260
0.549150740 0.605849700 0.883925040
0.542429260 0.732552450 0.868697360
0.453952660 0.675691930 0.908954680
0.297762450 0.752694100 0.833646560
0.387560180 0.814028210 0.796065890
0.308608260 0.733633430 0.763831890
0.566136290 0.618134250 0.715975780
0.061781840 0.345414760 0.711663070
0.144788280 0.577218320 0.716771750
0.191368860 0.926952360 0.722318630
0.499102590 0.209397320 0.708569590
0.623792750 0.031866990 0.709455870
0.898508360 0.297554960 0.721088840
0.967882560 0.693697290 0.706533800
0.813648900 0.894423130 0.714782610
0.649787430 0.491399960 0.779485870
0.741537830 0.574764570 0.761700130
0.683664590 0.593951190 0.823222580
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
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125 125
126 126
127 127
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142 142
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182 182
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184 184
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194 194
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196 196
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223 223
224 224
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226 226
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230 230
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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)
0.99861542 0.16317418 0.58165594
0.17041380 0.33325024 0.27263188
0.00587682 0.16719767 0.45674486
0.17041380 0.33325024 0.39141397
0.00374713 0.16658357 0.33202293
0.17176712 0.33610749 0.51191069
0.00374713 0.16658357 0.21324084
0.16221609 0.32058781 0.63085104
0.00428372 0.50164620 0.58286611
0.17041380 0.66658357 0.27263188
0.00538802 0.50266832 0.45732135
0.17041380 0.66658357 0.39141397
0.00374713 0.49991691 0.33202293
0.17501758 0.67234522 0.51191290
0.00374713 0.49991691 0.21324084
0.16167539 0.66324404 0.63002780
0.00278954 0.83744572 0.58393195
0.17041380 0.99991691 0.27263188
0.00229975 0.83219384 0.45761272
0.17041380 0.99991691 0.39141397
0.00374713 0.83325024 0.33202293
0.17245744 0.00135522 0.51052480
0.00374713 0.83325024 0.21324084
0.16177429 0.99673430 0.63088230
0.33503659 0.16214501 0.58495980
0.50374713 0.33325024 0.27263188
0.33848705 0.16907603 0.45828661
0.50374713 0.33325024 0.39141397
0.33708046 0.16658357 0.33202293
0.50678177 0.33627195 0.51250741
0.33708046 0.16658357 0.21324084
0.49199870 0.32593012 0.63160470
0.33310007 0.49863759 0.58530639
0.50374713 0.66658357 0.27263188
0.33768646 0.50093927 0.45836434
0.50374713 0.66658357 0.39141397
0.33708046 0.49991691 0.33202293
0.50469472 0.66748206 0.51159828
0.33708046 0.49991691 0.21324084
0.49308475 0.65771198 0.63140809
0.33884370 0.83658354 0.58227280
0.50374713 0.99991691 0.27263188
0.33849694 0.83406284 0.45676038
0.50374713 0.99991691 0.39141397
0.33708046 0.83325024 0.33202293
0.50233307 0.99835415 0.51254934
0.33708046 0.83325024 0.21324084
0.51340618 0.01135315 0.63153680
0.67561751 0.17202684 0.58333047
0.83708046 0.33325024 0.27263188
0.66843282 0.16495482 0.45739801
0.83708046 0.33325024 0.39141397
0.67041380 0.16658357 0.33202293
0.83785488 0.33296531 0.50940879
0.67041380 0.16658357 0.21324084
0.84287781 0.34226632 0.62940711
0.67020743 0.50028886 0.58271051
0.83708046 0.66658357 0.27263188
0.67174780 0.50035931 0.45712286
0.83708046 0.66658357 0.39141397
0.67041380 0.49991691 0.33202293
0.83483352 0.66502369 0.51400247
0.67041380 0.49991691 0.21324084
0.84365202 0.67609455 0.63410995
0.66400864 0.82991095 0.58505886
0.83708046 0.99991691 0.27263188
0.67160565 0.83374820 0.45808543
0.83708046 0.99991691 0.39141397
0.67041380 0.83325024 0.33202293
0.83777244 0.00172207 0.51132366
0.67041380 0.83325024 0.21324084
0.82513487 0.99190368 0.63114031
0.09944174 0.26695126 0.57169695
0.26444713 0.23921691 0.27263188
0.07638046 0.09395024 0.27263188
0.23426419 0.06573438 0.57271363
0.10435400 0.26726067 0.45224166
0.26444713 0.23921691 0.39141397
0.07638046 0.09395024 0.39141397
0.23690937 0.06651621 0.45179017
0.09778046 0.26061691 0.33202293
0.26984752 0.23252463 0.51218934
0.06947339 0.10004712 0.51073136
0.24304713 0.07255024 0.33202293
0.09778046 0.26061691 0.21324084
0.26768562 0.23728907 0.63219791
0.07457905 0.10019466 0.63009388
0.24304713 0.07255024 0.21324084
0.10109256 0.60555221 0.57166562
0.26444713 0.57255024 0.27263188
0.07638046 0.42728357 0.27263188
0.23420708 0.39754722 0.57378548
0.10514842 0.60153717 0.45197305
0.26444713 0.57255024 0.39141397
0.07638046 0.42728357 0.39141397
0.23618107 0.39903734 0.45233060
0.09778046 0.59395024 0.33202293
0.26973205 0.56564344 0.51202608
0.07078870 0.43521405 0.51106964
0.24304713 0.40588357 0.33202293
0.09778046 0.59395024 0.21324084
0.26789939 0.57433215 0.63187163
0.08311079 0.43932190 0.62889616
0.24304713 0.40588357 0.21324084
0.10342045 0.93526132 0.57076075
0.26444713 0.90588357 0.27263188
0.07638046 0.76061691 0.27263188
0.23798305 0.73310270 0.57221154
0.10447190 0.93442868 0.45199466
0.26444713 0.90588357 0.39141397
0.07638046 0.76061691 0.39141397
0.23731244 0.73363906 0.45174200
0.09778046 0.92728357 0.33202293
0.27194857 0.90017740 0.51091854
0.07087538 0.76832629 0.51103164
0.24304713 0.73921691 0.33202293
0.09778046 0.92728357 0.21324084
0.27180203 0.90888589 0.62890450
0.08263250 0.77432704 0.63008141
0.24304713 0.73921691 0.21324084
0.43703935 0.26329208 0.57296475
0.59778046 0.23921691 0.27263188
0.40971380 0.09395024 0.27263188
0.57260953 0.06973399 0.57321184
0.43728657 0.26720430 0.45192672
0.59778046 0.23921691 0.39141397
0.40971380 0.09395024 0.39141397
0.57047774 0.06666355 0.45147403
0.43111380 0.26061691 0.33202293
0.60539227 0.23424715 0.51124812
0.40337757 0.10079910 0.51197282
0.57638046 0.07255024 0.33202293
0.43111380 0.26061691 0.21324084
0.61119898 0.25117153 0.62818210
0.40029485 0.08708382 0.63233739
0.57638046 0.07255024 0.21324084
0.43471479 0.59802752 0.57188943
0.59778046 0.57255024 0.27263188
0.40971380 0.42728357 0.27263188
0.56668788 0.40054053 0.57187553
0.43720114 0.59963244 0.45192630
0.59778046 0.57255024 0.39141397
0.40971380 0.42728357 0.39141397
0.56950775 0.39938341 0.45241133
0.43111380 0.59395024 0.33202293
0.60415899 0.56520539 0.51143145
0.40149203 0.43230315 0.51206001
0.57638046 0.40588357 0.33202293
0.43111380 0.59395024 0.21324084
0.60619917 0.57582263 0.63049660
0.40897984 0.43277231 0.63311152
0.57638046 0.40588357 0.21324084
0.43977882 0.93582290 0.57009196
0.59778046 0.90588357 0.27263188
0.40971380 0.76061691 0.27263188
0.56660356 0.72932232 0.57241382
0.43825765 0.93455431 0.45227082
0.59778046 0.90588357 0.39141397
0.40971380 0.76061691 0.39141397
0.56952092 0.73189923 0.45230337
0.43111380 0.92728357 0.33202293
0.60394877 0.89878525 0.51183471
0.40364464 0.76687964 0.51039075
0.57638046 0.73921691 0.33202293
0.43111380 0.92728357 0.21324084
0.58984523 0.89612085 0.63155058
0.41389489 0.77007047 0.62950293
0.57638046 0.73921691 0.21324084
0.77477938 0.27047977 0.57125205
0.93111380 0.23921691 0.27263188
0.74304713 0.09395024 0.27263188
0.90128714 0.06231515 0.57082453
0.77159451 0.26764137 0.45192421
0.93111380 0.23921691 0.39141397
0.74304713 0.09395024 0.39141397
0.90255997 0.06506376 0.45236052
0.76444713 0.26061691 0.33202293
0.93717365 0.23179823 0.51057080
0.73683238 0.10110160 0.51139250
0.90971380 0.07255024 0.33202293
0.76444713 0.26061691 0.21324084
0.92208542 0.22683152 0.62816192
0.74840145 0.10504050 0.63128462
0.90971380 0.07255024 0.21324084
0.77294575 0.59944246 0.57165968
0.93111380 0.57255024 0.27263188
0.74304713 0.42728357 0.27263188
0.90734474 0.39872101 0.57151688
0.77096390 0.60049125 0.45228639
0.93111380 0.57255024 0.39141397
0.74304713 0.42728357 0.39141397
0.90394245 0.39999721 0.45150556
0.76444713 0.59395024 0.33202293
0.93805644 0.56744634 0.51100532
0.73719534 0.43410502 0.51122198
0.90971380 0.40588357 0.33202293
0.76444713 0.59395024 0.21324084
0.92560042 0.56318213 0.63017790
0.73647843 0.42643950 0.63047410
0.90971380 0.40588357 0.21324084
0.76549336 0.93182780 0.57334748
0.93111380 0.90588357 0.27263188
0.74304713 0.76061691 0.27263188
0.90391049 0.73418491 0.57410671
0.77019258 0.93307228 0.45163810
0.93111380 0.90588357 0.39141397
0.74304713 0.76061691 0.39141397
0.90321613 0.73306957 0.45175598
0.76444713 0.92728357 0.33202293
0.93619382 0.89859454 0.51180057
0.73559346 0.76562898 0.51193680
0.90971380 0.73921691 0.33202293
0.76444713 0.92728357 0.21324084
0.93836905 0.91250086 0.63107846
0.73583475 0.75739379 0.63213202
0.90971380 0.73921691 0.21324084
0.46806747 0.63243138 0.70188420
0.11457251 0.30316924 0.69958122
0.12184870 0.63833552 0.70088419
0.14785314 0.97038517 0.70339145
0.46991397 0.27103640 0.69771690
0.56096714 0.05533460 0.69681233
0.88033195 0.35620458 0.70141177
0.90247325 0.71515235 0.69671538
0.78611735 0.95297373 0.69901063
0.60430944 0.63110803 0.75688370
0.42870753 0.64215073 0.81417881
0.36726849 0.52587806 0.82205862
0.50274103 0.66584064 0.87372071
0.35120992 0.74542561 0.80020333
0.67087766 0.56437927 0.78279069
0.32529679 0.50927769 0.78609913
0.41303575 0.46426785 0.83057286
0.31441665 0.52862157 0.85591726
0.54915074 0.60584970 0.88392504
0.54242926 0.73255245 0.86869736
0.45395266 0.67569193 0.90895468
0.29776245 0.75269410 0.83364656
0.38756018 0.81402821 0.79606589
0.30860826 0.73363343 0.76383189
0.56613629 0.61813425 0.71597578
0.06178184 0.34541476 0.71166307
0.14478828 0.57721832 0.71677175
0.19136886 0.92695236 0.72231863
0.49910259 0.20939732 0.70856959
0.62379275 0.03186699 0.70945587
0.89850836 0.29755496 0.72108884
0.96788256 0.69369729 0.70653380
0.81364890 0.89442313 0.71478261
0.64978743 0.49139996 0.77948587
0.74153783 0.57476457 0.76170013
0.68366459 0.59395119 0.82322258
position of ions in cartesian coordinates (Angst):
13.81618386 2.25757026 14.40643106
2.35773286 4.61063038 6.75253550
0.08130780 2.31323661 11.31263842
2.35773286 4.61063038 9.69452555
0.05184282 2.30474033 8.22353065
2.37645651 4.65016140 12.67898349
0.05184282 2.30474033 5.28154060
2.24431476 4.43544135 15.62489332
0.05926672 6.94044574 14.43640450
2.35773286 9.22241033 6.75253550
0.07454509 6.95458711 11.32691690
2.35773286 9.22241033 9.69452555
0.05184282 6.91652042 8.22353065
2.42142773 9.30212472 12.67903823
0.05184282 6.91652042 5.28154060
2.23683399 9.17620680 15.60450335
0.03859423 11.58634627 14.46280318
2.35773286 13.83419042 6.75253550
0.03181782 11.51368472 11.33413354
2.35773286 13.83419042 9.69452555
0.05184282 11.52830038 8.22353065
2.38600732 0.01874993 12.64465783
0.05184282 11.52830038 5.28154060
2.23820231 13.79015793 15.62566757
4.63534514 2.24333134 14.48826093
6.96951282 4.61063038 6.75253550
4.68308342 2.33922436 11.35082443
6.96951282 4.61063038 9.69452555
4.66362277 2.30474033 8.22353065
7.01149809 4.65243676 12.69376303
4.66362277 2.30474033 5.28154060
6.80696929 4.50935403 15.64355995
4.60855272 6.89882059 14.49684526
6.96951282 9.22241033 6.75253550
4.67200699 6.93066512 11.35274964
6.96951282 9.22241033 9.69452555
4.66362277 6.91652042 8.22353065
6.98262305 9.23484124 12.67124574
4.66362277 6.91652042 5.28154060
6.82199517 9.09966887 15.63869032
4.68801780 11.57441771 14.42170942
6.96951282 13.83419042 6.75253550
4.68322025 11.53954297 11.31302282
6.96951282 13.83419042 9.69452555
4.66362277 11.52830038 8.22353065
6.94994882 13.81256911 12.69480155
4.66362277 11.52830038 5.28154060
7.10314906 0.15707469 15.64187820
9.34739796 2.38004982 14.44790575
11.58129277 4.61063038 6.75253550
9.24799533 2.28220602 11.32881562
11.58129277 4.61063038 9.69452555
9.27540286 2.30474033 8.22353065
11.59200714 4.60668827 12.61701653
9.27540286 2.30474033 5.28154060
11.66150108 4.73537091 15.58913012
9.27254766 6.92166648 14.43255060
11.58129277 9.22241033 6.75253550
9.29385921 6.92264118 11.32200071
11.58129277 9.22241033 9.69452555
9.27540286 6.91652042 8.22353065
11.55020559 9.20082886 12.73079262
9.27540286 6.91652042 5.28154060
11.67221254 9.35399797 15.70560988
9.18678530 11.48210016 14.49071444
11.58129277 13.83419042 6.75253550
9.29189251 11.53518982 11.34584161
11.58129277 13.83419042 9.69452555
9.27540286 11.52830038 8.22353065
11.59086655 0.02382542 12.66444396
9.27540286 11.52830038 5.28154060
11.41602147 13.72332466 15.63205795
1.37581028 3.69336145 14.15976719
3.65871596 3.30964728 6.75253550
1.05674963 1.29983351 6.75253550
3.24112472 0.90945750 14.18494828
1.44377307 3.69764224 11.20110335
3.65871596 3.30964728 9.69452555
1.05674963 1.29983351 9.69452555
3.27772168 0.92027438 11.18992086
1.35282591 3.60572356 8.22353065
3.73343219 3.21705731 12.68588509
0.96118797 1.38418592 12.64977390
3.36263968 1.00375724 8.22353065
1.35282591 3.60572356 5.28154060
3.70352157 3.28297496 15.65825255
1.03182651 1.38622719 15.60614002
3.36263968 1.00375724 5.28154060
1.39864994 8.37802071 14.15899121
3.65871596 7.92142724 6.75253550
1.05674963 5.91161347 6.75253550
3.24033458 5.50020095 14.21149582
1.45476414 8.32247127 11.19445042
3.65871596 7.92142724 9.69452555
1.05674963 5.91161347 9.69452555
3.26764541 5.52081727 11.20330621
1.35282591 8.21750351 8.22353065
3.73183462 7.82586931 12.68184147
0.97938573 6.02133435 12.65815240
3.36263968 5.61553719 8.22353065
1.35282591 8.21750351 5.28154060
3.70647915 7.94608057 15.65017126
1.14986604 6.07816786 15.57647494
3.36263968 5.61553719 5.28154060
1.43085709 12.93965835 14.13657943
3.65871596 12.53320719 6.75253550
1.05674963 10.52339356 6.75253550
3.29257641 10.14272511 14.17251253
1.44540426 12.92813849 11.19498566
3.65871596 12.53320719 9.69452555
1.05674963 10.52339356 9.69452555
3.28329829 10.15014583 11.18872779
1.35282591 12.82928347 8.22353065
3.76250093 12.45426039 12.65440996
0.98058498 10.63005545 12.65721122
3.36263968 10.22731728 8.22353065
1.35282591 12.82928347 5.28154060
3.76047350 12.57474531 15.57668150
1.14324873 10.71307787 15.60583116
3.36263968 10.22731728 5.28154060
6.04658800 3.64273545 14.19116801
8.27049591 3.30964728 6.75253550
5.66852973 1.29983351 6.75253550
7.92224753 0.96479346 14.19728792
6.05000837 3.69686234 11.19330292
8.27049591 3.30964728 9.69452555
5.66852973 1.29983351 9.69452555
7.89275350 0.92231288 11.18209072
5.96460600 3.60572356 8.22353065
8.37580789 3.24088896 12.66257299
5.58086583 1.39458982 12.68052233
7.97441963 1.00375724 8.22353065
5.96460600 3.60572356 5.28154060
8.45614570 3.47504352 15.55878913
5.53821535 1.20483426 15.66170718
7.97441963 1.00375724 5.28154060
6.01442692 8.27391407 14.16453453
8.27049591 7.92142724 6.75253550
5.66852973 5.91161347 6.75253550
7.84031949 5.54161442 14.16419025
6.04882642 8.29611868 11.19329252
8.27049591 7.92142724 9.69452555
5.66852973 5.91161347 9.69452555
7.87933335 5.52560527 11.20530572
5.96460600 8.21750351 8.22353065
8.35874504 7.81980874 12.66711370
5.55477874 5.98106106 12.68268185
7.97441963 5.61553719 8.22353065
5.96460600 8.21750351 5.28154060
8.38697162 7.96670187 15.61611457
5.65837514 5.98755205 15.68088080
7.97441963 5.61553719 5.28154060
6.08448950 12.94742800 14.12001486
8.27049591 12.53320719 6.75253550
5.66852973 10.52339356 6.75253550
7.83915290 10.09042227 14.17752260
6.06344360 12.92987663 11.20182558
8.27049591 12.53320719 9.69452555
5.66852973 10.52339356 9.69452555
7.87951557 10.12607469 11.20263178
5.96460600 12.82928347 8.22353065
8.35583658 12.43499952 12.67710162
5.58456083 10.61004056 12.64133768
7.97441963 10.22731728 8.22353065
5.96460600 12.82928347 5.28154060
8.16070930 12.39813664 15.64221950
5.72637653 10.65418678 15.59150339
7.97441963 10.22731728 5.28154060
10.71933615 3.74217958 14.14874792
12.88227600 3.30964728 6.75253550
10.28030968 1.29983351 6.75253550
12.46961402 0.86215129 14.13815913
10.67527239 3.70290935 11.19324076
12.88227600 3.30964728 9.69452555
10.28030968 1.29983351 9.69452555
12.48722406 0.90017924 11.20404726
10.57638596 3.60572356 8.22353065
12.96611609 3.20700732 12.64579715
10.19432650 1.39877501 12.66614898
12.58619973 1.00375724 8.22353065
10.57638596 3.60572356 5.28154060
12.75736529 3.13829120 15.55828931
10.35438852 1.45327103 15.63563222
12.58619973 1.00375724 5.28154060
10.69396725 8.29349024 14.15884409
12.88227600 7.92142724 6.75253550
10.28030968 5.91161347 6.75253550
12.55342298 5.51644074 14.15530722
10.66654768 8.30800061 11.20221122
12.88227600 7.92142724 9.69452555
10.28030968 5.91161347 9.69452555
12.50635114 5.53409740 11.18287165
10.57638596 8.21750351 8.22353065
12.97832979 7.85081305 12.65655933
10.19934818 6.00599055 12.66192555
12.58619973 5.61553719 8.22353065
10.57638596 8.21750351 5.28154060
12.80599651 7.79181625 15.60822102
10.18942948 5.89993547 15.61555729
12.58619973 5.61553719 5.28154060
10.59086090 12.89215443 14.20064745
12.88227600 12.53320719 6.75253550
10.28030968 10.52339356 6.75253550
12.50590896 10.15769785 14.21945203
10.65587621 12.90937224 11.18615440
12.88227600 12.53320719 9.69452555
10.28030968 10.52339356 9.69452555
12.49630225 10.14226674 11.18907404
10.57638596 12.82928347 8.22353065
12.95255981 12.43236098 12.67625605
10.17718562 10.59273725 12.67963018
12.58619973 10.22731728 8.22353065
10.57638596 12.82928347 5.28154060
12.98265485 12.62475965 15.63052605
10.18052395 10.47880060 15.65662059
12.58619973 10.22731728 5.28154060
6.47587259 8.74990317 17.38423979
1.58514963 4.19444951 17.32719967
1.68581819 8.83158895 17.35947158
2.04559846 13.42560876 17.42157130
6.50141955 3.74988075 17.28102427
7.76117111 0.76557300 17.25861992
12.17969184 4.92821147 17.37253866
12.48602425 9.89437591 17.25621866
10.87620082 13.18471557 17.31306732
8.36082657 8.73159417 18.74646521
5.93131444 8.88437368 20.16554820
5.08128443 7.27570176 20.36071502
6.95559308 9.21213164 21.64027960
4.85910865 10.31321676 19.81940407
9.28182052 7.80837909 19.38812850
4.50059169 7.04603000 19.47007181
5.71449003 6.42330356 20.57159537
4.35006125 7.31365915 21.19932446
7.59768720 8.38213659 21.89302003
7.50469324 10.13511221 21.51586146
6.28058940 9.34842759 22.51295316
4.11964473 10.41377879 20.64772465
5.36202686 11.26235705 19.71692812
4.26970020 10.15006794 18.91855770
7.83268806 8.55209751 17.73325948
0.85477276 4.77893065 17.62644245
2.00319508 7.98601171 17.75297403
2.64765324 12.82470106 17.89035894
6.90525403 2.89708312 17.54982326
8.63038479 0.44089064 17.57177461
12.43116865 4.11677404 17.85989955
13.39098430 9.59753786 17.49940090
11.25710917 12.37464811 17.70370709
8.99003002 6.79868552 19.30627485
10.25942800 7.95206325 18.86575835
9.45873205 8.21751666 20.38954393
--------------------------------------------------------------------------------------------------------
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 808344. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 37237. 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 1405
Maximum index for augmentation-charges 1763 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.106
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.2517309E+05 (-0.8051527E+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 = 615346.63119238
-Hartree energ DENC = -779950.53200574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.37416839
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = -0.02815180
eigenvalues EBANDS = -5764.04899072
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25173.09315144 eV
energy without entropy = 25173.12130324 energy(sigma->0) = 25173.10253538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2493
total energy-change (2. order) :-0.2283069E+05 (-0.2175706E+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 = 615346.63119238
-Hartree energ DENC = -779950.53200574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.37416839
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.02562441
eigenvalues EBANDS = -28594.79221762
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2342.40370076 eV
energy without entropy = 2342.37807635 energy(sigma->0) = 2342.39515929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2646
total energy-change (2. order) :-0.4548502E+04 (-0.4495031E+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 = 615346.63119238
-Hartree energ DENC = -779950.53200574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.37416839
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.15567271
eigenvalues EBANDS = -33143.42466040
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2206.09869372 eV
energy without entropy = -2206.25436643 energy(sigma->0) = -2206.15058463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3204
total energy-change (2. order) :-0.4433565E+03 (-0.4421597E+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 = 615346.63119238
-Hartree energ DENC = -779950.53200574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.37416839
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.31194336
eigenvalues EBANDS = -33586.93738259
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2649.45514526 eV
energy without entropy = -2649.76708862 energy(sigma->0) = -2649.55912638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3636
total energy-change (2. order) :-0.6172496E+02 (-0.6170798E+02)
number of electron 1829.0000160 magnetization
augmentation part 367.2977630 magnetization
Broyden mixing:
rms(total) = 0.19208E+02 rms(broyden)= 0.19204E+02
rms(prec ) = 0.20055E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -779950.53200574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.37416839
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.30441798
eigenvalues EBANDS = -33648.65482106
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2711.18010911 eV
energy without entropy = -2711.48452710 energy(sigma->0) = -2711.28158177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3132
total energy-change (2. order) : 0.5891097E+03 (-0.4668519E+03)
number of electron 1829.0000039 magnetization
augmentation part 383.1751360 magnetization
Broyden mixing:
rms(total) = 0.94546E+01 rms(broyden)= 0.94426E+01
rms(prec ) = 0.10079E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7469
0.7469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -780691.35111547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8878.28651645
PAW double counting = 167511.37472860 -166630.87803190
entropy T*S EENTRO = -0.20923474
eigenvalues EBANDS = -32131.37548408
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2122.07040492 eV
energy without entropy = -2121.86117018 energy(sigma->0) = -2122.00066001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3213
total energy-change (2. order) : 0.1788681E+02 (-0.1373641E+03)
number of electron 1829.0000015 magnetization
augmentation part 353.4284422 magnetization
Broyden mixing:
rms(total) = 0.51663E+01 rms(broyden)= 0.51633E+01
rms(prec ) = 0.55407E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0368
1.4582 0.6154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -780726.25266729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8857.72740579
PAW double counting = 177928.66559393 -177008.84319674
entropy T*S EENTRO = 0.02324771
eigenvalues EBANDS = -32097.58619885
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2104.18359922 eV
energy without entropy = -2104.20684693 energy(sigma->0) = -2104.19134846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3294
total energy-change (2. order) : 0.3204413E+02 (-0.1945992E+02)
number of electron 1829.0000136 magnetization
augmentation part 356.0655288 magnetization
Broyden mixing:
rms(total) = 0.38075E+01 rms(broyden)= 0.38049E+01
rms(prec ) = 0.41902E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9035
1.5563 0.5772 0.5772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -780948.69078814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8850.70007286
PAW double counting = 190419.16326944 -189416.35220860
entropy T*S EENTRO = 0.07992784
eigenvalues EBANDS = -31919.12196103
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2072.13947141 eV
energy without entropy = -2072.21939926 energy(sigma->0) = -2072.16611403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) : 0.9983240E+00 (-0.3632521E+02)
number of electron 1829.0000040 magnetization
augmentation part 353.5379100 magnetization
Broyden mixing:
rms(total) = 0.22654E+01 rms(broyden)= 0.22621E+01
rms(prec ) = 0.24248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9695
1.9926 0.8968 0.4943 0.4943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -781351.97825240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8851.31481497
PAW double counting = 195577.42534052 -194527.23653753
entropy T*S EENTRO = -0.04533485
eigenvalues EBANDS = -31562.70339436
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2071.14114744 eV
energy without entropy = -2071.09581259 energy(sigma->0) = -2071.12603582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3213
total energy-change (2. order) : 0.1805998E+01 (-0.5936771E+01)
number of electron 1829.0000057 magnetization
augmentation part 354.5900375 magnetization
Broyden mixing:
rms(total) = 0.22952E+01 rms(broyden)= 0.22935E+01
rms(prec ) = 0.24950E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9067
2.1450 0.9336 0.5068 0.5068 0.4413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -781480.24599956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8856.11367809
PAW double counting = 202323.19703312 -201166.26673821
entropy T*S EENTRO = 0.01680392
eigenvalues EBANDS = -31544.23214302
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2069.33514944 eV
energy without entropy = -2069.35195336 energy(sigma->0) = -2069.34075075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3177
total energy-change (2. order) : 0.4797043E+01 (-0.2652315E+01)
number of electron 1829.0000055 magnetization
augmentation part 352.5569815 magnetization
Broyden mixing:
rms(total) = 0.12298E+01 rms(broyden)= 0.12274E+01
rms(prec ) = 0.13688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8968
2.1190 1.1476 0.6050 0.6050 0.5274 0.3768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -781676.13262472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8858.05648692
PAW double counting = 203987.28703234 -202785.83136297
entropy T*S EENTRO = -0.01423394
eigenvalues EBANDS = -31389.98562000
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.53810616 eV
energy without entropy = -2064.52387222 energy(sigma->0) = -2064.53336151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3285
total energy-change (2. order) : 0.1415718E+01 (-0.2094701E+01)
number of electron 1829.0000052 magnetization
augmentation part 351.6110246 magnetization
Broyden mixing:
rms(total) = 0.82338E+00 rms(broyden)= 0.82032E+00
rms(prec ) = 0.93840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8978
1.8771 1.8771 0.6737 0.5596 0.5596 0.3687 0.3687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -781781.78833215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8860.95289971
PAW double counting = 204521.89510271 -203273.68146858
entropy T*S EENTRO = -0.06203409
eigenvalues EBANDS = -31332.52077172
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.12238790 eV
energy without entropy = -2063.06035381 energy(sigma->0) = -2063.10170987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3051
total energy-change (2. order) : 0.1254287E+01 (-0.5392143E+00)
number of electron 1829.0000068 magnetization
augmentation part 351.1812300 magnetization
Broyden mixing:
rms(total) = 0.59020E+00 rms(broyden)= 0.58848E+00
rms(prec ) = 0.63788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8665
2.1523 1.7659 0.7441 0.5258 0.5258 0.5127 0.3528 0.3528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -781814.46443582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8864.27169624
PAW double counting = 204937.29783139 -203646.54811087
entropy T*S EENTRO = -0.08832072
eigenvalues EBANDS = -31344.41897740
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.86810096 eV
energy without entropy = -2061.77978024 energy(sigma->0) = -2061.83866072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3015
total energy-change (2. order) : 0.2512928E-02 (-0.3986664E+00)
number of electron 1829.0000072 magnetization
augmentation part 351.2529826 magnetization
Broyden mixing:
rms(total) = 0.59056E+00 rms(broyden)= 0.58914E+00
rms(prec ) = 0.67588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8456
2.2987 1.7445 0.8212 0.5854 0.5854 0.5705 0.3546 0.3546 0.2951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -781877.52989103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8865.65606227
PAW double counting = 205373.04377163 -204063.43595091
entropy T*S EENTRO = -0.08117272
eigenvalues EBANDS = -31301.60062350
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.86558803 eV
energy without entropy = -2061.78441532 energy(sigma->0) = -2061.83853046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) : 0.2097267E+00 (-0.2176272E+00)
number of electron 1829.0000067 magnetization
augmentation part 351.2260384 magnetization
Broyden mixing:
rms(total) = 0.34986E+00 rms(broyden)= 0.34703E+00
rms(prec ) = 0.42986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8356
2.5565 1.4600 1.1889 0.5907 0.5907 0.6191 0.3720 0.3720 0.3686 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -781918.82951325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8866.67081555
PAW double counting = 205575.50245699 -204253.89219602
entropy T*S EENTRO = -0.05940141
eigenvalues EBANDS = -31273.13023945
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.65586137 eV
energy without entropy = -2061.59645996 energy(sigma->0) = -2061.63606090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) : 0.6407573E-01 (-0.1745642E+00)
number of electron 1829.0000068 magnetization
augmentation part 351.3587380 magnetization
Broyden mixing:
rms(total) = 0.34448E+00 rms(broyden)= 0.34263E+00
rms(prec ) = 0.39420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8306
2.6559 1.4224 1.4224 0.7236 0.5457 0.5457 0.4531 0.4531 0.3593 0.3593
0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -781974.36493196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8867.72049031
PAW double counting = 205964.53091672 -204630.08923645
entropy T*S EENTRO = -0.11365075
eigenvalues EBANDS = -31231.35758973
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.59178564 eV
energy without entropy = -2061.47813489 energy(sigma->0) = -2061.55390205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3069
total energy-change (2. order) : 0.9581932E-01 (-0.5479722E-01)
number of electron 1829.0000066 magnetization
augmentation part 351.2748254 magnetization
Broyden mixing:
rms(total) = 0.21247E+00 rms(broyden)= 0.21137E+00
rms(prec ) = 0.23838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8213
2.6828 1.4706 1.4706 0.8627 0.5656 0.5656 0.5275 0.5275 0.3302 0.3302
0.3207 0.2012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -782015.18404553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.43367531
PAW double counting = 206070.96473432 -204728.49078744
entropy T*S EENTRO = -0.12162437
eigenvalues EBANDS = -31199.18013481
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.49596631 eV
energy without entropy = -2061.37434194 energy(sigma->0) = -2061.45542486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3123
total energy-change (2. order) : 0.2677592E-01 (-0.2635743E-01)
number of electron 1829.0000066 magnetization
augmentation part 351.1698616 magnetization
Broyden mixing:
rms(total) = 0.15166E+00 rms(broyden)= 0.15080E+00
rms(prec ) = 0.17131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8113
2.6919 1.7126 1.2846 1.0245 0.5871 0.5871 0.5574 0.5574 0.3679 0.3679
0.3417 0.2730 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -782053.59024967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.71949589
PAW double counting = 206072.23487090 -204725.35021294
entropy T*S EENTRO = -0.11731677
eigenvalues EBANDS = -31165.44799403
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.46919040 eV
energy without entropy = -2061.35187363 energy(sigma->0) = -2061.43008481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3132
total energy-change (2. order) : 0.1799735E-01 (-0.1255031E-01)
number of electron 1829.0000067 magnetization
augmentation part 351.1104556 magnetization
Broyden mixing:
rms(total) = 0.87412E-01 rms(broyden)= 0.86987E-01
rms(prec ) = 0.10329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7960
2.6916 1.8025 1.1772 1.1772 0.5753 0.5753 0.5978 0.5978 0.3901 0.3901
0.3545 0.3545 0.2621 0.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -782087.07753073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.83420710
PAW double counting = 206055.95002898 -204706.45697535
entropy T*S EENTRO = -0.12655538
eigenvalues EBANDS = -31134.65658388
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.45119305 eV
energy without entropy = -2061.32463767 energy(sigma->0) = -2061.40900792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3213
total energy-change (2. order) : 0.4268349E-02 (-0.6434391E-02)
number of electron 1829.0000065 magnetization
augmentation part 351.0890129 magnetization
Broyden mixing:
rms(total) = 0.62911E-01 rms(broyden)= 0.62527E-01
rms(prec ) = 0.75726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7928
2.7170 1.5973 1.5973 0.9670 0.9670 0.5768 0.5768 0.6046 0.4241 0.4241
0.3662 0.3662 0.2561 0.2561 0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -782107.33024728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.91005303
PAW double counting = 206047.93400584 -204697.04809319
entropy T*S EENTRO = -0.12161017
eigenvalues EBANDS = -31115.87324915
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.44692470 eV
energy without entropy = -2061.32531453 energy(sigma->0) = -2061.40638798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3132
total energy-change (2. order) : 0.2351776E-02 (-0.3373532E-02)
number of electron 1829.0000066 magnetization
augmentation part 351.0828475 magnetization
Broyden mixing:
rms(total) = 0.42647E-01 rms(broyden)= 0.42320E-01
rms(prec ) = 0.55763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8129
2.7133 1.8254 1.8254 1.0449 1.0449 0.5877 0.5877 0.6516 0.4632 0.4632
0.3933 0.3588 0.3588 0.2762 0.1983 0.2132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -782130.66005779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.94663927
PAW double counting = 206052.50080311 -204700.90180950
entropy T*S EENTRO = -0.12214990
eigenvalues EBANDS = -31093.29021433
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.44457292 eV
energy without entropy = -2061.32242302 energy(sigma->0) = -2061.40385629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3060
total energy-change (2. order) : 0.1559532E-02 (-0.1091520E-02)
number of electron 1829.0000066 magnetization
augmentation part 351.0784797 magnetization
Broyden mixing:
rms(total) = 0.30639E-01 rms(broyden)= 0.30531E-01
rms(prec ) = 0.40432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8349
2.6129 2.0703 2.0703 1.1707 1.1707 0.5839 0.5839 0.5923 0.5923 0.5836
0.3617 0.3617 0.3853 0.3644 0.2734 0.1976 0.2182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -782159.93372671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.99757593
PAW double counting = 206044.83529298 -204692.88181352
entropy T*S EENTRO = -0.12569626
eigenvalues EBANDS = -31064.41686202
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.44301339 eV
energy without entropy = -2061.31731713 energy(sigma->0) = -2061.40111464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3006
total energy-change (2. order) :-0.1745558E-04 (-0.6519827E-03)
number of electron 1829.0000066 magnetization
augmentation part 351.0644294 magnetization
Broyden mixing:
rms(total) = 0.22670E-01 rms(broyden)= 0.22583E-01
rms(prec ) = 0.31958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8425
2.5829 2.5829 1.9006 1.1157 1.1157 0.9368 0.5869 0.5869 0.5827 0.5150
0.5150 0.3685 0.3685 0.3603 0.3603 0.2730 0.1979 0.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -782198.93789059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.09058231
PAW double counting = 206024.95758133 -204672.37829018
entropy T*S EENTRO = -0.12328686
eigenvalues EBANDS = -31026.13394307
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.44303085 eV
energy without entropy = -2061.31974398 energy(sigma->0) = -2061.40193522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3078
total energy-change (2. order) :-0.1008606E-02 (-0.5913121E-03)
number of electron 1829.0000066 magnetization
augmentation part 351.0706307 magnetization
Broyden mixing:
rms(total) = 0.23376E-01 rms(broyden)= 0.23274E-01
rms(prec ) = 0.31325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8592
2.7927 2.7927 1.6125 1.6125 0.9303 0.8597 0.8597 0.5827 0.5827 0.5362
0.5362 0.5044 0.3626 0.3626 0.3672 0.3381 0.2779 0.1980 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -782223.54549684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.16680205
PAW double counting = 206018.89236201 -204666.04425735
entropy T*S EENTRO = -0.12446573
eigenvalues EBANDS = -31001.87119981
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.44403945 eV
energy without entropy = -2061.31957372 energy(sigma->0) = -2061.40255088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2988
total energy-change (2. order) :-0.2366069E-02 (-0.4987017E-03)
number of electron 1829.0000066 magnetization
augmentation part 351.0654522 magnetization
Broyden mixing:
rms(total) = 0.17965E-01 rms(broyden)= 0.17811E-01
rms(prec ) = 0.23243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8403
2.8877 2.8051 1.5879 1.5879 0.9220 0.9220 0.8498 0.5853 0.5853 0.5602
0.5602 0.4929 0.3654 0.3654 0.3491 0.3491 0.3407 0.2775 0.1980 0.2157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -782249.19647467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.23014804
PAW double counting = 206013.27102414 -204660.10508286
entropy T*S EENTRO = -0.12445758
eigenvalues EBANDS = -30976.60377881
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.44640552 eV
energy without entropy = -2061.32194794 energy(sigma->0) = -2061.40491966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2889
total energy-change (2. order) :-0.1587789E-02 (-0.2555481E-03)
number of electron 1829.0000066 magnetization
augmentation part 351.0645500 magnetization
Broyden mixing:
rms(total) = 0.18079E-01 rms(broyden)= 0.17978E-01
rms(prec ) = 0.22928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8546
3.1185 2.7529 1.7180 1.7180 1.0503 1.0503 0.7491 0.7491 0.5770 0.5770
0.6009 0.4558 0.4558 0.3602 0.3602 0.3427 0.3108 0.3108 0.2752 0.1980
0.2156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -782259.63727249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.24131992
PAW double counting = 206014.25324553 -204661.05394868
entropy T*S EENTRO = -0.12528525
eigenvalues EBANDS = -30966.20826855
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.44799331 eV
energy without entropy = -2061.32270806 energy(sigma->0) = -2061.40623156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2817
total energy-change (2. order) :-0.2736676E-02 (-0.1591186E-03)
number of electron 1829.0000066 magnetization
augmentation part 351.0661717 magnetization
Broyden mixing:
rms(total) = 0.92905E-02 rms(broyden)= 0.92019E-02
rms(prec ) = 0.13127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8845
3.5319 2.7339 1.8575 1.8575 1.1489 1.1489 0.8062 0.8062 0.5839 0.5839
0.6263 0.4921 0.4921 0.4390 0.3604 0.3604 0.3570 0.1980 0.2158 0.2954
0.2954 0.2682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -782275.66532942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.25650423
PAW double counting = 206010.86908141 -204657.83005287
entropy T*S EENTRO = -0.12535933
eigenvalues EBANDS = -30950.03779022
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.45072998 eV
energy without entropy = -2061.32537065 energy(sigma->0) = -2061.40894354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2772
total energy-change (2. order) :-0.3634990E-02 (-0.1266150E-03)
number of electron 1829.0000066 magnetization
augmentation part 351.0631589 magnetization
Broyden mixing:
rms(total) = 0.82291E-02 rms(broyden)= 0.81896E-02
rms(prec ) = 0.10571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9215
4.2618 2.7072 1.9700 1.9700 1.2060 1.2060 0.9043 0.9043 0.5856 0.5856
0.5755 0.5755 0.4868 0.4868 0.4253 0.3606 0.3606 0.3587 0.1980 0.2158
0.2910 0.2910 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -782295.53234599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.25615990
PAW double counting = 206007.01726386 -204654.17855436
entropy T*S EENTRO = -0.12490234
eigenvalues EBANDS = -30929.97420227
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.45436497 eV
energy without entropy = -2061.32946264 energy(sigma->0) = -2061.41273086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2709
total energy-change (2. order) :-0.2519556E-02 (-0.6892661E-04)
number of electron 1829.0000066 magnetization
augmentation part 351.0656803 magnetization
Broyden mixing:
rms(total) = 0.61223E-02 rms(broyden)= 0.60955E-02
rms(prec ) = 0.74907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9378
4.8749 2.7530 1.9994 1.9994 1.2478 1.2478 0.8612 0.8612 0.7896 0.5834
0.5834 0.5188 0.5188 0.4803 0.4803 0.3606 0.3606 0.3925 0.3410 0.1980
0.2158 0.2837 0.2837 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -782307.94788177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.25239309
PAW double counting = 206006.38740158 -204653.79596550
entropy T*S EENTRO = -0.12566410
eigenvalues EBANDS = -30917.30938404
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.45688453 eV
energy without entropy = -2061.33122043 energy(sigma->0) = -2061.41499650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2565
total energy-change (2. order) :-0.1213173E-02 (-0.2933164E-04)
number of electron 1829.0000066 magnetization
augmentation part 351.0653121 magnetization
Broyden mixing:
rms(total) = 0.35599E-02 rms(broyden)= 0.35293E-02
rms(prec ) = 0.46581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9745
5.5603 2.7914 2.2576 1.7273 1.7273 0.9393 0.9393 0.9540 0.9540 0.7049
0.5848 0.5848 0.5245 0.5245 0.4628 0.4628 0.3607 0.3607 0.3498 0.3412
0.1980 0.2158 0.2821 0.2821 0.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -782313.64915966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.24880227
PAW double counting = 206005.00049626 -204652.50787915
entropy T*S EENTRO = -0.12530170
eigenvalues EBANDS = -30911.50727195
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.45809770 eV
energy without entropy = -2061.33279600 energy(sigma->0) = -2061.41633047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2403
total energy-change (2. order) :-0.1410749E-02 (-0.1347258E-04)
number of electron 1829.0000066 magnetization
augmentation part 351.0664527 magnetization
Broyden mixing:
rms(total) = 0.34179E-02 rms(broyden)= 0.34101E-02
rms(prec ) = 0.43558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0162
6.3117 2.8894 2.1489 1.9789 1.9789 1.1233 1.1233 0.9070 0.9070 0.7024
0.5838 0.5838 0.5688 0.5688 0.4743 0.4743 0.3609 0.3609 0.4177 0.3764
0.3358 0.1980 0.2158 0.2726 0.2793 0.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -782317.99704030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.24434984
PAW double counting = 206005.08080479 -204652.67825384
entropy T*S EENTRO = -0.12542623
eigenvalues EBANDS = -30907.06615894
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.45950845 eV
energy without entropy = -2061.33408223 energy(sigma->0) = -2061.41769971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2169
total energy-change (2. order) :-0.1187618E-02 (-0.6893582E-05)
number of electron 1829.0000066 magnetization
augmentation part 351.0666786 magnetization
Broyden mixing:
rms(total) = 0.17964E-02 rms(broyden)= 0.17909E-02
rms(prec ) = 0.23922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0440
6.9717 2.9792 2.3265 2.3265 1.6385 1.0957 1.0957 0.9776 0.8454 0.8454
0.5837 0.5837 0.6700 0.6700 0.5535 0.4709 0.4709 0.3609 0.3609 0.4132
0.3634 0.3361 0.1980 0.2158 0.2722 0.2807 0.2807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -782320.72329559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.24364350
PAW double counting = 206004.91104003 -204652.54178231
entropy T*S EENTRO = -0.12530782
eigenvalues EBANDS = -30904.30721010
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.46069607 eV
energy without entropy = -2061.33538825 energy(sigma->0) = -2061.41892680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1953
total energy-change (2. order) :-0.7589545E-03 (-0.3390131E-05)
number of electron 1829.0000066 magnetization
augmentation part 351.0663173 magnetization
Broyden mixing:
rms(total) = 0.10313E-02 rms(broyden)= 0.10246E-02
rms(prec ) = 0.13805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0658
7.3297 3.0212 2.6066 2.2410 1.5865 1.5865 1.0328 1.0328 0.9350 0.8070
0.8070 0.5837 0.5837 0.5673 0.5534 0.5534 0.4678 0.4678 0.3609 0.3609
0.4088 0.3663 0.3354 0.1980 0.2158 0.2723 0.2804 0.2804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -782321.94326041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.24377333
PAW double counting = 206004.99142024 -204652.60615282
entropy T*S EENTRO = -0.12533488
eigenvalues EBANDS = -30903.10411671
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.46145502 eV
energy without entropy = -2061.33612015 energy(sigma->0) = -2061.41967673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1827
total energy-change (2. order) :-0.5416417E-03 (-0.2454328E-05)
number of electron 1829.0000066 magnetization
augmentation part 351.0660583 magnetization
Broyden mixing:
rms(total) = 0.11968E-02 rms(broyden)= 0.11915E-02
rms(prec ) = 0.14707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0878
7.6500 3.2249 2.8403 1.9603 1.9603 1.5864 1.0465 1.0465 1.0408 0.8137
0.7748 0.7748 0.5836 0.5836 0.5822 0.5822 0.4772 0.4772 0.3609 0.3609
0.4447 0.4273 0.3657 0.3360 0.1980 0.2158 0.2723 0.2803 0.2803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -782322.37322121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.24386298
PAW double counting = 206005.66738502 -204653.24775671
entropy T*S EENTRO = -0.12522266
eigenvalues EBANDS = -30902.70926031
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.46199667 eV
energy without entropy = -2061.33677401 energy(sigma->0) = -2061.42025578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) :-0.4153302E-03 (-0.1831210E-05)
number of electron 1829.0000066 magnetization
augmentation part 351.0661977 magnetization
Broyden mixing:
rms(total) = 0.62141E-03 rms(broyden)= 0.61667E-03
rms(prec ) = 0.77607E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1163
7.8893 3.7372 2.7458 2.1226 2.1226 1.6836 1.1234 1.1234 0.9354 0.9354
0.8317 0.8317 0.5838 0.5838 0.6308 0.5449 0.5449 0.5149 0.4654 0.4654
0.3608 0.3608 0.4014 0.3680 0.3357 0.1980 0.2158 0.2723 0.2803 0.2803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -782322.57329794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.24247360
PAW double counting = 206006.24372290 -204653.80849781
entropy T*S EENTRO = -0.12523120
eigenvalues EBANDS = -30902.52379777
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.46241200 eV
energy without entropy = -2061.33718080 energy(sigma->0) = -2061.42066826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1755
total energy-change (2. order) :-0.2473014E-03 (-0.1217234E-05)
number of electron 1829.0000066 magnetization
augmentation part 351.0660738 magnetization
Broyden mixing:
rms(total) = 0.42644E-03 rms(broyden)= 0.42446E-03
rms(prec ) = 0.52981E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1381
8.1447 4.2882 2.7303 2.3356 2.1318 1.6241 1.2027 1.2027 0.9542 0.9542
0.8412 0.8412 0.5838 0.5838 0.6604 0.6095 0.6095 0.4727 0.4727 0.4818
0.4818 0.3608 0.3608 0.4038 0.3677 0.3356 0.1980 0.2158 0.2723 0.2804
0.2804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -782322.58170603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.24124389
PAW double counting = 206006.00551073 -204653.56620244
entropy T*S EENTRO = -0.12522471
eigenvalues EBANDS = -30902.51849694
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.46265930 eV
energy without entropy = -2061.33743458 energy(sigma->0) = -2061.42091773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1602
total energy-change (2. order) :-0.1021294E-03 (-0.5361856E-06)
number of electron 1829.0000066 magnetization
augmentation part 351.0661414 magnetization
Broyden mixing:
rms(total) = 0.22378E-03 rms(broyden)= 0.22296E-03
rms(prec ) = 0.29669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1538
8.2688 4.6542 2.8101 2.3525 2.2142 1.5426 1.5426 1.0968 1.0968 0.9272
0.9272 0.7952 0.7952 0.5838 0.5838 0.6051 0.5567 0.5567 0.4974 0.4974
0.4692 0.4692 0.3609 0.3609 0.4058 0.3676 0.3357 0.1980 0.2158 0.2723
0.2804 0.2804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -782322.55581042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.24062349
PAW double counting = 206005.93010711 -204653.48897420
entropy T*S EENTRO = -0.12522204
eigenvalues EBANDS = -30902.54570158
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.46276143 eV
energy without entropy = -2061.33753939 energy(sigma->0) = -2061.42102075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1611
total energy-change (2. order) :-0.5119049E-04 (-0.3893822E-06)
number of electron 1829.0000066 magnetization
augmentation part 351.0662311 magnetization
Broyden mixing:
rms(total) = 0.30321E-03 rms(broyden)= 0.30197E-03
rms(prec ) = 0.35375E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1641
8.3559 4.9717 2.7438 2.6500 1.9067 1.9067 1.4503 1.0981 1.0981 0.9924
0.8935 0.8935 0.7913 0.7913 0.5838 0.5838 0.6287 0.5761 0.5761 0.4744
0.4744 0.4517 0.4517 0.3609 0.3609 0.3979 0.1980 0.2158 0.3683 0.3356
0.2723 0.2804 0.2804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -782322.54426137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.24078382
PAW double counting = 206005.94622269 -204653.50094151
entropy T*S EENTRO = -0.12522933
eigenvalues EBANDS = -30902.56160315
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.46281262 eV
energy without entropy = -2061.33758329 energy(sigma->0) = -2061.42106951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1611
total energy-change (2. order) :-0.3063559E-04 (-0.2992042E-06)
number of electron 1829.0000066 magnetization
augmentation part 351.0662004 magnetization
Broyden mixing:
rms(total) = 0.14378E-03 rms(broyden)= 0.14340E-03
rms(prec ) = 0.18532E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1804
8.4586 5.3190 2.8334 2.7014 2.0073 2.0073 1.3688 1.3688 1.1073 1.1073
0.9169 0.9169 0.7562 0.7562 0.7407 0.5838 0.5838 0.5716 0.5716 0.4756
0.4756 0.4757 0.4757 0.4790 0.3609 0.3609 0.4025 0.3680 0.1980 0.2158
0.3356 0.2723 0.2804 0.2804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -782322.54574050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.24085272
PAW double counting = 206005.85350409 -204653.40837055
entropy T*S EENTRO = -0.12522845
eigenvalues EBANDS = -30902.56007677
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.46284325 eV
energy without entropy = -2061.33761480 energy(sigma->0) = -2061.42110044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1949701E-04 (-0.1960461E-06)
number of electron 1829.0000066 magnetization
augmentation part 351.0661979 magnetization
Broyden mixing:
rms(total) = 0.11561E-03 rms(broyden)= 0.11541E-03
rms(prec ) = 0.15129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1855
8.4849 5.4924 2.8380 2.7561 2.0311 2.0311 1.6905 1.3327 1.1115 1.1115
0.9570 0.9570 0.8057 0.8057 0.7455 0.5838 0.5838 0.5819 0.5819 0.5970
0.5060 0.4723 0.4723 0.3609 0.3609 0.4463 0.4463 0.3994 0.3682 0.1980
0.2158 0.3356 0.2723 0.2804 0.2804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -782322.55216000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.24081599
PAW double counting = 206005.82999482 -204653.38441467
entropy T*S EENTRO = -0.12522088
eigenvalues EBANDS = -30902.55409422
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.46286275 eV
energy without entropy = -2061.33764188 energy(sigma->0) = -2061.42112246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1557
total energy-change (2. order) :-0.1040759E-04 (-0.1354154E-06)
number of electron 1829.0000066 magnetization
augmentation part 351.0661806 magnetization
Broyden mixing:
rms(total) = 0.61281E-04 rms(broyden)= 0.61040E-04
rms(prec ) = 0.89303E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1992
8.5412 5.6875 3.0632 2.8402 2.0501 2.0501 1.8606 1.3136 1.1492 1.1492
0.9934 0.9934 0.8667 0.8667 0.7117 0.7117 0.5838 0.5838 0.6420 0.5650
0.5650 0.4738 0.4738 0.3609 0.3609 0.4643 0.4497 0.4497 0.4016 0.1980
0.2158 0.3681 0.3356 0.2723 0.2804 0.2804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -782322.56362999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.24060335
PAW double counting = 206005.85743883 -204653.41331626
entropy T*S EENTRO = -0.12522503
eigenvalues EBANDS = -30902.54096027
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.46287316 eV
energy without entropy = -2061.33764812 energy(sigma->0) = -2061.42113148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1485
total energy-change (2. order) :-0.6659015E-05 (-0.1065604E-06)
number of electron 1829.0000066 magnetization
augmentation part 351.0661806 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 615346.63119238
-Hartree energ DENC = -782322.57826762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.24052298
PAW double counting = 206005.86130025 -204653.41834326
entropy T*S EENTRO = -0.12522619
eigenvalues EBANDS = -30902.52508219
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.46287982 eV
energy without entropy = -2061.33765363 energy(sigma->0) = -2061.42113775
--------------------------------------------------------------------------------------------------------
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 -80.7487 2 -81.4530 3 -81.2944 4 -81.1796 5 -81.4556
6 -81.4472 7 -81.8047 8 -80.8089 9 -80.7423 10 -81.4512
11 -81.2618 12 -81.1581 13 -81.4511 14 -81.3951 15 -81.8057
16 -80.9052 17 -80.7802 18 -81.4477 19 -81.2449 20 -81.1618
21 -81.4475 22 -81.3867 23 -81.8047 24 -80.9129 25 -80.8696
26 -81.4529 27 -81.2660 28 -81.1736 29 -81.4417 30 -81.3993
31 -81.8053 32 -80.8071 33 -80.8326 34 -81.4515 35 -81.2809
36 -81.1898 37 -81.4421 38 -81.4002 39 -81.8063 40 -80.6340
41 -80.7256 42 -81.4522 43 -81.3316 44 -81.1592 45 -81.4529
46 -81.3752 47 -81.8050 48 -80.8458 49 -80.7549 50 -81.4488
51 -81.2790 52 -81.1558 53 -81.4492 54 -81.3705 55 -81.8048
56 -80.9032 57 -80.8339 58 -81.4517 59 -81.3345 60 -81.1689
61 -81.4543 62 -81.4283 63 -81.8060 64 -80.9750 65 -80.8296
66 -81.4514 67 -81.2957 68 -81.1697 69 -81.4463 70 -81.3899
71 -81.8057 72 -80.8123 73 -74.6231 74 -75.0059 75 -75.0028
76 -74.6306 77 -74.6326 78 -74.3872 79 -74.4318 80 -74.6361
81 -74.6713 82 -74.4999 83 -74.5165 84 -74.6500 85 -74.1849
86 -74.1784 87 -74.2352 88 -74.1815 89 -74.7750 90 -75.0037
91 -75.0072 92 -74.6640 93 -74.5750 94 -74.3750 95 -74.3954
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-.161E+02 0.146E+02 -.272E+03 0.152E+02 -.150E+02 0.271E+03 0.883E+00 0.508E+00 0.289E+01 0.209E-04 -.726E-05 -.522E-04
0.567E+02 -.402E+02 -.365E+03 -.625E+02 0.448E+02 0.368E+03 0.594E+01 -.469E+01 -.246E+01 -.141E-04 -.881E-05 0.647E-04
-.186E+02 0.761E+02 -.362E+03 0.209E+02 -.824E+02 0.365E+03 -.245E+01 0.669E+01 -.319E+01 -.389E-04 -.146E-04 0.256E-04
-.487E+02 0.453E+02 -.367E+03 0.538E+02 -.504E+02 0.371E+03 -.504E+01 0.509E+01 -.405E+01 -.309E-04 0.308E-04 0.643E-04
-.269E+02 0.663E+02 -.364E+03 0.302E+02 -.733E+02 0.366E+03 -.325E+01 0.701E+01 -.224E+01 -.589E-05 -.174E-04 0.542E-04
-.697E+02 0.172E+02 -.367E+03 0.769E+02 -.199E+02 0.370E+03 -.719E+01 0.263E+01 -.263E+01 0.134E-04 0.330E-04 0.644E-04
-.187E+02 0.737E+02 -.374E+03 0.207E+02 -.801E+02 0.378E+03 -.208E+01 0.660E+01 -.404E+01 0.265E-04 -.279E-04 0.691E-04
-.680E+02 0.167E+02 -.362E+03 0.754E+02 -.190E+02 0.364E+03 -.739E+01 0.235E+01 -.201E+01 0.389E-04 -.350E-05 0.328E-04
-.303E+02 0.600E+02 -.370E+03 0.334E+02 -.668E+02 0.373E+03 -.312E+01 0.675E+01 -.331E+01 0.370E-04 0.465E-04 0.712E-04
-.201E+01 0.737E+02 -.243E+03 -.191E+00 -.814E+02 0.242E+03 0.167E+01 0.615E+01 0.628E+00 0.468E-04 -.824E-04 0.833E-05
-.624E+02 0.540E+01 -.248E+03 0.669E+02 -.502E+01 0.246E+03 -.470E+01 -.764E+00 0.251E+01 0.803E-04 -.280E-04 0.107E-04
-.346E+02 -.910E+01 -.239E+03 0.354E+02 0.109E+02 0.244E+03 -.106E+01 -.224E+01 -.509E+01 0.752E-04 -.241E-04 -.199E-04
-----------------------------------------------------------------------------------------------
-.112E+03 0.145E+03 0.393E+03 0.178E-11 -.814E-12 0.422E-10 0.112E+03 -.145E+03 -.393E+03 -.244E-03 0.236E-03 0.300E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.81618 2.25757 14.40643 -0.008291 -0.001117 0.011133
2.35773 4.61063 6.75254 -0.001017 -0.000737 -2.172100
0.08131 2.31324 11.31264 0.010584 -0.000609 -0.008485
2.35773 4.61063 9.69453 -0.012747 -0.026144 0.590025
0.05184 2.30474 8.22353 -0.034154 0.006516 1.543833
2.37646 4.65016 12.67898 0.009897 0.002397 -0.022610
0.05184 2.30474 5.28154 -0.000058 -0.013593 3.259501
2.24431 4.43544 15.62489 0.028028 0.002049 -0.076081
0.05927 6.94045 14.43640 -0.020255 -0.002813 0.046087
2.35773 9.22241 6.75254 0.011674 0.006263 -2.160523
0.07455 6.95459 11.32692 0.008050 -0.008488 -0.011990
2.35773 9.22241 9.69453 -0.083673 -0.142716 0.556215
0.05184 6.91652 8.22353 0.001065 -0.053274 1.596282
2.42143 9.30212 12.67904 0.012128 0.002171 -0.044361
0.05184 6.91652 5.28154 0.001064 -0.008520 3.264534
2.23683 9.17621 15.60450 0.027685 0.028314 -0.124553
0.03859 11.58635 14.46280 0.069118 0.058007 0.035654
2.35773 13.83419 6.75254 0.005628 0.002022 -2.150391
0.03182 11.51368 11.33413 0.005772 -0.001320 -0.005701
2.35773 13.83419 9.69453 -0.004146 -0.093332 0.610566
0.05184 11.52830 8.22353 0.024636 0.015873 1.637312
2.38601 0.01875 12.64466 0.005551 0.011874 -0.021409
0.05184 11.52830 5.28154 0.009986 0.011594 3.266312
2.23820 13.79016 15.62567 -0.022932 0.022562 -0.001472
4.63535 2.24333 14.48826 0.001118 -0.014878 0.002627
6.96951 4.61063 6.75254 0.010534 0.014472 -2.161863
4.68308 2.33922 11.35082 0.001784 0.003365 -0.013541
6.96951 4.61063 9.69453 -0.127647 -0.010370 0.662464
4.66362 2.30474 8.22353 -0.024189 -0.057309 1.698814
7.01150 4.65244 12.69376 0.013206 0.011125 -0.033799
4.66362 2.30474 5.28154 -0.016402 -0.017343 3.261801
6.80697 4.50935 15.64356 -0.004962 -0.022766 -0.033961
4.60855 6.89882 14.49685 0.044870 0.045656 0.006642
6.96951 9.22241 6.75254 0.006944 -0.008253 -2.154481
4.67201 6.93067 11.35275 0.010781 0.012030 -0.006799
6.96951 9.22241 9.69453 0.025526 -0.074498 0.605838
4.66362 6.91652 8.22353 -0.004924 -0.002175 1.710538
6.98262 9.23484 12.67125 0.000615 -0.000592 0.065192
4.66362 6.91652 5.28154 -0.004422 -0.002487 3.284534
6.82200 9.09967 15.63869 -0.182935 -0.166056 0.382822
4.68802 11.57442 14.42171 -0.051656 0.073470 -0.027874
6.96951 13.83419 6.75254 0.002616 -0.003038 -2.164746
4.68322 11.53954 11.31302 0.001194 -0.005609 -0.003373
6.96951 13.83419 9.69453 0.089650 0.123200 0.578659
4.66362 11.52830 8.22353 -0.049363 -0.005773 1.530678
6.94995 13.81257 12.69480 -0.020694 -0.002084 -0.025056
4.66362 11.52830 5.28154 -0.011449 0.007469 3.279064
7.10315 0.15707 15.64188 0.005844 0.012648 -0.009670
9.34740 2.38005 14.44791 -0.002868 0.009588 0.011247
11.58129 4.61063 6.75254 -0.004449 0.007047 -2.157774
9.24800 2.28221 11.32882 0.000003 0.002946 -0.004196
11.58129 4.61063 9.69453 0.081757 0.024204 0.449306
9.27540 2.30474 8.22353 0.021512 0.000279 1.613269
11.59201 4.60669 12.61702 -0.013139 0.004504 -0.000758
9.27540 2.30474 5.28154 0.011266 0.000596 3.260427
11.66150 4.73537 15.58913 0.001784 0.009092 -0.012561
9.27255 6.92167 14.43255 -0.052410 0.065616 0.123753
11.58129 9.22241 6.75254 -0.010969 -0.009251 -2.164785
9.29386 6.92264 11.32200 -0.015223 -0.017845 0.011779
11.58129 9.22241 9.69453 0.061275 0.133406 0.808080
9.27540 6.91652 8.22353 -0.011012 0.007018 1.568382
11.55021 9.20083 12.73079 -0.076490 -0.069488 -0.212751
9.27540 6.91652 5.28154 0.008756 0.003723 3.276685
11.67221 9.35400 15.70561 0.198937 0.275521 -0.481042
9.18679 11.48210 14.49071 -0.064149 -0.035911 0.046669
11.58129 13.83419 6.75254 0.001931 -0.001369 -2.171364
9.29189 11.53519 11.34584 -0.015596 -0.005681 -0.016655
11.58129 13.83419 9.69453 -0.049030 -0.058917 0.557499
9.27540 11.52830 8.22353 -0.013769 0.027489 1.676789
11.59087 0.02383 12.66444 0.000654 0.002938 -0.032212
9.27540 11.52830 5.28154 0.005377 0.015441 3.269901
11.41602 13.72332 15.63206 -0.011907 0.004487 0.008063
1.37581 3.69336 14.15977 -0.013079 -0.009096 -0.015802
3.65872 3.30965 6.75254 2.279436 -2.281399 -0.930549
1.05675 1.29983 6.75254 -2.277485 2.282466 -0.918417
3.24112 0.90946 14.18495 -0.002423 -0.008205 -0.001377
1.44377 3.69764 11.20110 0.006511 -0.001017 0.005039
3.65872 3.30965 9.69453 1.895589 -1.882851 -0.291029
1.05675 1.29983 9.69453 -1.989529 1.998546 -0.307300
3.27772 0.92027 11.18992 -0.007440 -0.003948 0.011958
1.35283 3.60572 8.22353 1.726001 1.735921 -0.138786
3.73343 3.21706 12.68589 -0.001519 0.001289 -0.008982
0.96119 1.38419 12.64977 -0.008151 -0.003050 0.003249
3.36264 1.00376 8.22353 -1.719785 -1.708212 -0.184428
1.35283 3.60572 5.28154 -0.359298 -0.347579 -0.248483
3.70352 3.28297 15.65825 0.011808 -0.004068 -0.006589
1.03183 1.38623 15.60614 -0.005842 -0.008968 0.015693
3.36264 1.00376 5.28154 0.366476 0.367543 -0.256255
1.39865 8.37802 14.15899 -0.029521 -0.000711 -0.034426
3.65872 7.92143 6.75254 2.279441 -2.279968 -0.932111
1.05675 5.91161 6.75254 -2.274235 2.281750 -0.918671
3.24033 5.50020 14.21150 0.018913 0.003329 -0.003550
1.45476 8.32247 11.19445 0.008271 0.002716 0.005574
3.65872 7.92143 9.69453 1.918692 -1.906504 -0.293115
1.05675 5.91161 9.69453 -1.878162 1.945005 -0.338723
3.26765 5.52082 11.20331 0.000278 -0.000733 0.011556
1.35283 8.21750 8.22353 1.733277 1.737810 -0.143976
3.73183 7.82587 12.68184 -0.017166 0.000312 -0.008842
0.97939 6.02133 12.65815 -0.006548 0.003811 0.014706
3.36264 5.61554 8.22353 -1.741902 -1.733585 -0.148442
1.35283 8.21750 5.28154 -0.357935 -0.361677 -0.254680
3.70648 7.94608 15.65017 -0.004497 -0.013546 0.038060
1.14987 6.07817 15.57647 -0.024428 0.014098 -0.006391
3.36264 5.61554 5.28154 0.360932 0.367518 -0.255275
1.43086 12.93966 14.13658 -0.002535 0.000895 -0.002185
3.65872 12.53321 6.75254 2.288356 -2.280194 -0.919475
1.05675 10.52339 6.75254 -2.276424 2.286462 -0.925276
3.29258 10.14273 14.17251 0.008115 0.013712 -0.012921
1.44540 12.92814 11.19499 0.006087 0.001972 0.008417
3.65872 12.53321 9.69453 1.991945 -1.932343 -0.324570
1.05675 10.52339 9.69453 -1.916648 1.965915 -0.328058
3.28330 10.15015 11.18873 -0.008104 0.002511 0.011358
1.35283 12.82928 8.22353 1.719362 1.723371 -0.163012
3.76250 12.45426 12.65441 -0.006165 -0.004280 0.010079
0.98058 10.63006 12.65721 -0.019769 -0.001889 0.010590
3.36264 10.22732 8.22353 -1.699375 -1.707483 -0.184837
1.35283 12.82928 5.28154 -0.367143 -0.367411 -0.254735
3.76047 12.57475 15.57668 0.022339 -0.051940 0.011100
1.14325 10.71308 15.60583 -0.048029 0.037370 -0.022434
3.36264 10.22732 5.28154 0.363059 0.351805 -0.262919
6.04659 3.64274 14.19117 -0.001351 -0.005766 -0.011420
8.27050 3.30965 6.75254 2.274128 -2.289516 -0.917076
5.66853 1.29983 6.75254 -2.285907 2.279721 -0.929427
7.92225 0.96479 14.19729 0.004580 0.001036 -0.006032
6.05001 3.69686 11.19330 0.006207 0.000365 0.004743
8.27050 3.30965 9.69453 1.948263 -1.908323 -0.306729
5.66853 1.29983 9.69453 -1.916734 1.898674 -0.318911
7.89275 0.92231 11.18209 -0.007578 -0.008845 0.006207
5.96461 3.60572 8.22353 1.753675 1.753190 -0.153576
8.37581 3.24089 12.66257 0.006657 -0.005238 0.010223
5.58087 1.39459 12.68052 -0.002537 0.005243 -0.004637
7.97442 1.00376 8.22353 -1.715007 -1.723566 -0.172220
5.96461 3.60572 5.28154 -0.349341 -0.346320 -0.252023
8.45615 3.47504 15.55879 0.004571 -0.010199 0.002081
5.53822 1.20483 15.66171 0.002132 -0.001808 -0.003102
7.97442 1.00376 5.28154 0.363643 0.355673 -0.248650
6.01443 8.27391 14.16453 -0.082305 -0.079499 -0.167644
8.27050 7.92143 6.75254 2.278877 -2.282351 -0.918685
5.66853 5.91161 6.75254 -2.287570 2.276747 -0.931789
7.84032 5.54161 14.16419 -0.010811 -0.010307 0.008137
6.04883 8.29612 11.19329 -0.007806 -0.004232 -0.007984
8.27050 7.92143 9.69453 1.942652 -1.939092 -0.299704
5.66853 5.91161 9.69453 -1.906827 1.888966 -0.301932
7.87933 5.52561 11.20531 0.001181 0.002487 0.010228
5.96461 8.21750 8.22353 1.738829 1.731862 -0.155897
8.35875 7.81981 12.66711 0.010285 -0.008376 -0.010604
5.55478 5.98106 12.68268 -0.004636 -0.008427 -0.009323
7.97442 5.61554 8.22353 -1.716171 -1.721871 -0.154807
5.96461 8.21750 5.28154 -0.357593 -0.365698 -0.264499
8.38697 7.96670 15.61611 0.012422 0.016988 -0.024286
5.65838 5.98755 15.68088 0.003664 -0.026505 0.008627
7.97442 5.61554 5.28154 0.365822 0.363487 -0.255831
6.08449 12.94743 14.12001 -0.006706 -0.018056 0.000594
8.27050 12.53321 6.75254 2.279440 -2.278310 -0.925937
5.66853 10.52339 6.75254 -2.289747 2.289442 -0.920418
7.83915 10.09042 14.17752 0.097750 0.109811 -0.138238
6.06344 12.92988 11.20183 -0.001235 0.003611 0.005173
8.27050 12.53321 9.69453 1.889614 -1.959325 -0.301488
5.66853 10.52339 9.69453 -1.940528 1.988503 -0.286453
7.87952 10.12607 11.20263 0.003529 0.008178 -0.012607
5.96461 12.82928 8.22353 1.731935 1.723312 -0.159160
8.35584 12.43500 12.67710 0.019392 0.003295 0.005819
5.58456 10.61004 12.64134 -0.014185 0.012188 -0.004543
7.97442 10.22732 8.22353 -1.736638 -1.754116 -0.143871
5.96461 12.82928 5.28154 -0.354538 -0.363200 -0.255970
8.16071 12.39814 15.64222 0.028974 -0.001041 -0.019717
5.72638 10.65419 15.59150 -0.001166 -0.032067 0.107712
7.97442 10.22732 5.28154 0.367742 0.351886 -0.260520
10.71934 3.74218 14.14875 -0.002710 0.009759 0.007240
12.88228 3.30965 6.75254 2.293823 -2.294881 -0.917358
10.28031 1.29983 6.75254 -2.284388 2.276630 -0.921565
12.46961 0.86215 14.13816 -0.001134 -0.001951 0.002616
10.67527 3.70291 11.19324 -0.002212 -0.001644 0.005952
12.88228 3.30965 9.69453 1.970779 -1.995802 -0.356732
10.28031 1.29983 9.69453 -1.906603 1.948437 -0.316911
12.48722 0.90018 11.20405 -0.002561 -0.003553 0.008778
10.57639 3.60572 8.22353 1.719079 1.729975 -0.165848
12.96612 3.20701 12.64580 0.003574 -0.006626 0.005485
10.19433 1.39878 12.66615 0.002774 -0.003925 -0.002032
12.58620 1.00376 8.22353 -1.736343 -1.727010 -0.148965
10.57639 3.60572 5.28154 -0.364670 -0.357813 -0.250612
12.75737 3.13829 15.55829 0.012082 -0.000525 0.009708
10.35439 1.45327 15.63563 -0.004490 0.005822 -0.003863
12.58620 1.00376 5.28154 0.348663 0.361542 -0.246382
10.69397 8.29349 14.15884 0.053554 0.040513 0.025193
12.88228 7.92143 6.75254 2.287416 -2.277211 -0.919866
10.28031 5.91161 6.75254 -2.286292 2.285741 -0.917340
12.55342 5.51644 14.15531 0.011474 0.005249 0.001543
10.66655 8.30800 11.20221 0.022272 0.027391 0.068261
12.88228 7.92143 9.69453 1.949618 -1.917488 -0.310723
10.28031 5.91161 9.69453 -2.003562 1.986318 -0.285706
12.50635 5.53410 11.18287 0.008258 -0.000468 0.004842
10.57639 8.21750 8.22353 1.724151 1.713823 -0.162620
12.97833 7.85081 12.65656 -0.000044 0.012303 0.006852
10.19935 6.00599 12.66193 0.005070 -0.002249 -0.011362
12.58620 5.61554 8.22353 -1.715325 -1.698865 -0.177255
10.57639 8.21750 5.28154 -0.362311 -0.366330 -0.255506
12.80600 7.79182 15.60822 -0.036629 -0.100373 0.024671
10.18943 5.89994 15.61556 0.012100 0.025136 0.036993
12.58620 5.61554 5.28154 0.354467 0.369206 -0.252549
10.59086 12.89215 14.20065 -0.002166 -0.024488 -0.002259
12.88228 12.53321 6.75254 2.283373 -2.277817 -0.924753
10.28031 10.52339 6.75254 -2.280390 2.286224 -0.925411
12.50591 10.15770 14.21945 -0.024377 -0.038084 0.109695
10.65588 12.90937 11.18615 -0.002515 0.001530 0.009687
12.88228 12.53321 9.69453 1.930373 -1.892434 -0.334727
10.28031 10.52339 9.69453 -1.944611 1.886370 -0.290849
12.49630 10.14227 11.18907 -0.009220 -0.006851 0.029961
10.57639 12.82928 8.22353 1.724470 1.722350 -0.165663
12.95256 12.43236 12.67626 0.004429 -0.017243 0.002463
10.17719 10.59274 12.67963 0.035246 -0.003715 -0.001050
12.58620 10.22732 8.22353 -1.747025 -1.745666 -0.162441
10.57639 12.82928 5.28154 -0.361217 -0.362664 -0.248088
12.98265 12.62476 15.63053 0.009523 -0.023725 -0.020254
10.18052 10.47880 15.65662 -0.040757 -0.148192 0.140012
12.58620 10.22732 5.28154 0.348020 0.348057 -0.252478
6.47587 8.74990 17.38424 -0.048241 0.024312 -0.287832
1.58515 4.19445 17.32720 -0.167419 0.161200 0.190976
1.68582 8.83159 17.35947 0.195092 -0.451792 0.424918
2.04560 13.42561 17.42157 -0.041638 0.071346 -0.014792
6.50142 3.74988 17.28102 -0.010647 0.053508 0.049236
7.76117 0.76557 17.25862 -0.050188 -0.002122 0.010776
12.17969 4.92821 17.37254 0.047506 -0.145524 0.187889
12.48602 9.89438 17.25622 -0.182774 -0.055616 0.009005
10.87620 13.18472 17.31307 0.000470 0.013521 0.013029
8.36083 8.73159 18.74647 -0.724261 -0.473489 0.383901
5.93131 8.88437 20.16555 0.542461 -0.029456 -0.414351
5.08128 7.27570 20.36072 -0.638194 -0.344653 -0.285343
6.95559 9.21213 21.64028 -0.082886 0.168594 0.455767
4.85911 10.31322 19.81940 -0.883140 0.060249 -0.262849
9.28182 7.80838 19.38813 0.943998 2.763695 -1.463425
4.50059 7.04603 19.47007 -0.188160 -0.214258 -0.374389
5.71449 6.42330 20.57160 0.496736 -0.325974 -0.022783
4.35006 7.31366 21.19932 0.261137 0.375294 -0.137139
7.59769 8.38214 21.89302 0.583319 -0.334297 0.097856
7.50469 10.13511 21.51586 0.532404 0.386316 0.060519
6.28059 9.34843 22.51295 -0.077923 -0.009528 -0.308958
4.11964 10.41378 20.64772 0.333557 -0.174848 -0.062203
5.36203 11.26236 19.71693 0.458625 0.485119 -0.047289
4.26970 10.15007 18.91856 -0.172694 -0.040358 -0.368002
7.83269 8.55210 17.73326 0.013045 0.100563 2.117085
0.85477 4.77893 17.62644 0.158073 -0.155314 -0.123393
2.00320 7.98601 17.75297 -0.194294 0.392503 -0.250407
2.64765 12.82470 17.89036 0.039186 -0.039707 -0.024621
6.90525 2.89708 17.54982 0.017060 -0.014873 -0.035163
8.63038 0.44089 17.57177 0.024572 -0.016232 -0.020471
12.43117 4.11677 17.85990 -0.057982 0.161983 -0.124861
13.39098 9.59754 17.49940 0.023188 -0.016876 -0.010605
11.25711 12.37465 17.70371 0.002430 -0.011080 -0.022209
8.99003 6.79869 19.30627 -0.533831 -1.529022 0.185846
10.25943 7.95206 18.86576 -0.231345 -0.389434 0.103913
9.45873 8.21752 20.38954 -0.272944 -0.449222 0.316949
-----------------------------------------------------------------------------------
total drift: -0.000386 0.052484 0.204347
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2061.4628798172 eV
energy without entropy= -2061.3376536297 energy(sigma->0) = -2061.42113775
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 6.557 2.222 11.060
2 2.267 6.575 2.113 10.955
3 2.270 6.543 2.123 10.937
4 2.282 6.621 2.177 11.080
5 2.269 6.587 2.130 10.987
6 2.265 6.566 2.085 10.915
7 2.207 6.433 2.141 10.781
8 2.280 6.561 2.249 11.090
9 2.280 6.555 2.235 11.070
10 2.267 6.575 2.113 10.955
11 2.269 6.541 2.123 10.933
12 2.284 6.625 2.182 11.090
13 2.269 6.587 2.129 10.985
14 2.267 6.571 2.101 10.939
15 2.207 6.433 2.141 10.781
16 2.282 6.570 2.232 11.084
17 2.278 6.549 2.222 11.049
18 2.267 6.575 2.113 10.955
19 2.269 6.538 2.121 10.927
20 2.283 6.624 2.182 11.089
21 2.269 6.587 2.129 10.985
22 2.269 6.577 2.099 10.945
23 2.207 6.433 2.141 10.781
24 2.272 6.562 2.215 11.049
25 2.274 6.539 2.195 11.008
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 2.093 10.923
31 2.207 6.433 2.141 10.781
32 2.280 6.558 2.248 11.086
33 2.273 6.535 2.198 11.006
34 2.267 6.575 2.113 10.955
35 2.268 6.535 2.122 10.926
36 2.282 6.621 2.176 11.079
37 2.269 6.586 2.128 10.984
38 2.267 6.572 2.094 10.934
39 2.207 6.433 2.141 10.782
40 2.275 6.563 2.276 11.114
41 2.278 6.548 2.225 11.051
42 2.267 6.575 2.113 10.955
43 2.271 6.547 2.124 10.941
44 2.284 6.625 2.180 11.088
45 2.269 6.587 2.130 10.987
46 2.268 6.572 2.104 10.945
47 2.207 6.433 2.141 10.781
48 2.284 6.557 2.242 11.083
49 2.278 6.549 2.223 11.050
50 2.267 6.575 2.113 10.955
51 2.270 6.541 2.124 10.934
52 2.284 6.627 2.186 11.097
53 2.269 6.587 2.129 10.985
54 2.271 6.582 2.113 10.966
55 2.207 6.433 2.141 10.781
56 2.280 6.565 2.244 11.089
57 2.273 6.541 2.194 11.009
58 2.267 6.575 2.113 10.955
59 2.269 6.540 2.116 10.925
60 2.283 6.621 2.174 11.078
61 2.269 6.587 2.130 10.986
62 2.265 6.562 2.085 10.912
63 2.207 6.433 2.141 10.781
64 2.274 6.546 2.223 11.043
65 2.273 6.535 2.199 11.007
66 2.267 6.575 2.113 10.955
67 2.268 6.536 2.119 10.923
68 2.283 6.623 2.180 11.086
69 2.269 6.587 2.128 10.984
70 2.268 6.572 2.101 10.941
71 2.207 6.433 2.141 10.781
72 2.284 6.563 2.242 11.088
73 1.265 2.860 0.004 4.128
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 2.847 0.003 4.117
80 1.265 2.853 0.003 4.121
81 1.267 2.858 0.003 4.128
82 1.268 2.839 0.003 4.110
83 1.268 2.846 0.003 4.117
84 1.267 2.859 0.003 4.128
85 1.274 2.793 0.003 4.070
86 1.276 2.828 0.004 4.108
87 1.278 2.822 0.004 4.104
88 1.274 2.793 0.003 4.070
89 1.266 2.865 0.004 4.134
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 2.849 0.003 4.117
94 1.267 2.842 0.003 4.112
95 1.267 2.843 0.003 4.113
96 1.265 2.854 0.003 4.122
97 1.267 2.858 0.003 4.128
98 1.267 2.843 0.003 4.113
99 1.267 2.847 0.003 4.117
100 1.267 2.858 0.003 4.128
101 1.274 2.793 0.003 4.070
102 1.275 2.824 0.004 4.103
103 1.279 2.807 0.004 4.090
104 1.274 2.793 0.003 4.070
105 1.266 2.861 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 4.128
113 1.267 2.858 0.003 4.128
114 1.267 2.847 0.003 4.117
115 1.268 2.842 0.003 4.113
116 1.266 2.859 0.003 4.129
117 1.274 2.793 0.003 4.070
118 1.279 2.813 0.004 4.096
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 4.126
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 4.127
125 1.265 2.850 0.003 4.118
126 1.267 2.844 0.003 4.114
127 1.268 2.840 0.003 4.111
128 1.265 2.854 0.003 4.122
129 1.267 2.858 0.003 4.128
130 1.267 2.845 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 2.793 0.003 4.070
134 1.280 2.808 0.004 4.091
135 1.276 2.827 0.004 4.107
136 1.274 2.793 0.003 4.070
137 1.265 2.861 0.004 4.129
138 1.267 2.849 0.003 4.119
139 1.267 2.849 0.003 4.119
140 1.268 2.834 0.003 4.106
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 4.111
144 1.265 2.854 0.003 4.122
145 1.267 2.858 0.003 4.128
146 1.268 2.843 0.003 4.113
147 1.268 2.839 0.003 4.110
148 1.267 2.859 0.003 4.128
149 1.274 2.793 0.003 4.070
150 1.277 2.815 0.004 4.095
151 1.275 2.826 0.004 4.105
152 1.274 2.793 0.003 4.070
153 1.269 2.842 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 4.114
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 2.844 0.003 4.114
163 1.268 2.846 0.003 4.117
164 1.267 2.858 0.003 4.128
165 1.274 2.793 0.003 4.070
166 1.276 2.823 0.004 4.104
167 1.280 2.808 0.004 4.092
168 1.274 2.793 0.003 4.070
169 1.269 2.843 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 2.845 0.003 4.117
173 1.266 2.854 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 2.859 0.003 4.128
178 1.267 2.847 0.003 4.118
179 1.267 2.847 0.003 4.117
180 1.266 2.859 0.003 4.128
181 1.274 2.793 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 2.793 0.003 4.070
185 1.269 2.834 0.003 4.106
186 1.267 2.849 0.003 4.119
187 1.267 2.849 0.003 4.119
188 1.265 2.866 0.004 4.134
189 1.265 2.852 0.003 4.120
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 4.121
193 1.267 2.859 0.003 4.128
194 1.267 2.846 0.003 4.117
195 1.267 2.844 0.003 4.115
196 1.267 2.858 0.003 4.128
197 1.274 2.793 0.003 4.070
198 1.277 2.812 0.004 4.093
199 1.277 2.823 0.004 4.105
200 1.274 2.793 0.003 4.070
201 1.264 2.857 0.004 4.125
202 1.267 2.849 0.003 4.119
203 1.267 2.849 0.003 4.119
204 1.264 2.860 0.003 4.127
205 1.265 2.854 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 2.846 0.003 4.114
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 2.793 0.003 4.070
214 1.277 2.821 0.004 4.102
215 1.275 2.827 0.004 4.105
216 1.274 2.793 0.003 4.070
217 1.284 2.761 0.004 4.049
218 1.260 2.880 0.009 4.149
219 1.258 2.881 0.009 4.147
220 1.259 2.886 0.009 4.154
221 1.258 2.886 0.008 4.152
222 1.256 2.891 0.008 4.155
223 1.260 2.878 0.009 4.146
224 1.257 2.887 0.008 4.152
225 1.256 2.890 0.009 4.155
226 1.262 2.819 0.011 4.093
227 0.730 0.883 0.160 1.773
228 0.674 1.521 0.017 2.213
229 0.677 1.528 0.018 2.222
230 0.675 1.524 0.017 2.217
231 0.673 1.458 0.037 2.169
232 0.162 0.002 0.000 0.165
233 0.163 0.002 0.000 0.166
234 0.157 0.002 0.000 0.159
235 0.165 0.002 0.000 0.168
236 0.164 0.002 0.000 0.167
237 0.158 0.002 0.000 0.160
238 0.157 0.002 0.000 0.159
239 0.164 0.002 0.000 0.166
240 0.162 0.002 0.000 0.164
241 0.109 0.004 0.000 0.114
242 0.151 0.005 0.000 0.157
243 0.152 0.005 0.000 0.158
244 0.155 0.006 0.000 0.161
245 0.148 0.006 0.000 0.154
246 0.150 0.006 0.000 0.156
247 0.153 0.006 0.000 0.159
248 0.147 0.006 0.000 0.153
249 0.152 0.006 0.000 0.158
250 0.174 0.003 0.000 0.177
251 0.162 0.002 0.000 0.164
252 0.167 0.002 0.000 0.169
--------------------------------------------------
tot 365.09 916.34 155.92 1437.35
total amount of memory used by VASP MPI-rank0 808344. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 37237. 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): 3896.782
User time (sec): 3388.441
System time (sec): 508.341
Elapsed time (sec): 3894.328
Maximum memory used (kb): 1425764.
Average memory used (kb): N/A
Minor page faults: 998987
Major page faults: 0
Voluntary context switches: 46151