vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.07.01 04:57:10
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.45 0.73 1.11 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Ti_sv 26Sep2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Ti_sv 26Sep2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.239 12.277 0.25E-04 0.71E-04 0.16E-07
0 8 10.239 11.419 0.53E-04 0.11E-03 0.30E-07
1 8 10.239 4.010 0.22E-04 0.72E-04 0.29E-07
1 8 10.239 6.182 0.36E-03 0.20E-04 0.85E-07
2 7 10.239 47.177 0.44E-03 0.46E-03 0.68E-07
2 7 10.239 42.437 0.43E-03 0.44E-03 0.66E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Ti_sv 26Sep2005 :
energy of atom 1 EATOM=-1588.0892
kinetic energy error for atom= 0.0139 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 3 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.999 0.163 0.581- 182 1.79 87 1.82 172 1.96 73 2.02 178 2.17 83 2.20 3 3.10 8 3.37
24 3.45
2 0.171 0.333 0.272- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.006 0.167 0.456- 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 0.171 0.333 0.391- 78 1.84 95 1.84 96 1.98 77 1.99 100 2.05 81 2.05 2 2.94 6 2.98
5 0.004 0.167 0.331- 180 1.84 81 1.84 79 2.05 174 2.05 75 2.05 170 2.05 7 2.94 3 3.09
6 0.172 0.336 0.511- 96 1.93 92 1.96 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 0.163 0.321 0.630- 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 0.005 0.502 0.582- 103 1.80 198 1.81 188 1.98 89 1.98 194 2.20 99 2.21 11 3.11 16 3.34
56 3.34
10 0.171 0.667 0.272- 90 1.84 107 1.84 101 2.05 120 2.05 116 2.05 97 2.05 12 2.94
11 0.006 0.503 0.457- 194 1.86 99 1.86 93 1.95 192 2.00 190 2.16 95 2.17 13 3.10 9 3.11
12 0.171 0.667 0.391- 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 0.331- 97 1.84 196 1.84 190 2.05 95 2.05 186 2.05 91 2.05 15 2.94 11 3.10
14 0.175 0.672 0.511- 112 1.92 108 1.92 115 1.96 98 1.97 89 2.02 93 2.02 16 2.94 12 2.99
43 3.46
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 0.664 0.630- 89 1.86 219 1.87 119 1.88 102 1.92 108 2.02 14 2.94 9 3.34 17 3.46
33 3.47
17 0.003 0.838 0.583- 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 0.171 1.000 0.272- 75 1.84 106 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.003 0.832 0.457- 115 1.85 210 1.87 208 1.95 109 2.00 206 2.17 111 2.17 21 3.11 17 3.13
20 0.171 1.000 0.391- 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 0.331- 113 1.84 212 1.84 111 2.05 206 2.05 107 2.05 202 2.05 23 2.94 19 3.11
22 0.173 0.002 0.510- 80 1.93 109 1.96 114 1.96 76 1.97 83 1.97 105 2.00 20 2.95 24 2.99
23 0.004 0.833 0.213- 117 1.84 216 1.84 107 2.05 202 2.05 21 2.94
24 0.162 0.997 0.630- 220 1.84 87 1.87 105 1.90 118 1.95 76 2.00 22 2.99 17 3.32 1 3.45
25 0.336 0.162 0.584- 135 1.81 86 1.82 76 1.95 121 2.01 131 2.21 82 2.24 27 3.14 32 3.35
48 3.43 8 3.44
26 0.504 0.333 0.272- 122 1.84 139 1.84 133 2.05 152 2.05 148 2.05 129 2.05 28 2.94
27 0.339 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 0.338 0.167 0.331- 84 1.84 129 1.84 78 2.05 127 2.05 74 2.05 123 2.05 31 2.94 27 3.13
30 0.507 0.336 0.512- 140 1.91 144 1.93 130 1.96 147 1.97 125 2.02 121 2.04 32 2.96 28 3.00
31 0.338 0.167 0.213- 88 1.84 133 1.84 74 2.05 123 2.05 29 2.94
32 0.493 0.326 0.631- 221 1.83 121 1.86 151 1.87 134 1.95 140 2.08 30 2.96 25 3.35 33 3.44
33 0.334 0.499 0.585- 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 0.272- 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 1.99 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 0.338 0.500 0.331- 100 1.84 145 1.84 94 2.05 143 2.05 90 2.05 139 2.05 39 2.94 35 3.13
38 0.505 0.667 0.511- 156 1.93 160 1.94 163 1.96 146 1.97 141 1.98 137 2.02 40 2.97 36 2.98
39 0.338 0.500 0.213- 104 1.84 149 1.84 90 2.05 139 2.05 37 2.94
40 0.494 0.658 0.631- 217 1.81 137 1.87 167 1.90 150 1.93 156 2.03 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 2.22 43 3.11
42 0.504 1.000 0.272- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.339 0.834 0.456- 163 1.85 114 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 0.338 0.833 0.331- 116 1.84 161 1.84 110 2.05 159 2.05 106 2.05 155 2.05 47 2.94 43 3.09
46 0.503 0.998 0.512- 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 0.338 0.833 0.213- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.514 0.011 0.631- 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 0.838 0.333 0.272- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.669 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 0.838 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 0.671 0.167 0.331- 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 0.671 0.167 0.213- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94
56 0.843 0.343 0.629- 188 1.86 223 1.86 199 1.88 182 1.94 169 1.99 54 2.98 9 3.34 57 3.44
57 0.671 0.501 0.582- 150 1.81 199 1.81 185 1.99 140 2.01 146 2.18 195 2.20 59 3.11 56 3.44
58 0.838 0.667 0.272- 203 1.84 186 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 1.96 144 1.99 191 2.16 142 2.17 61 3.10 57 3.11
60 0.838 0.667 0.391- 207 1.84 190 1.84 208 1.98 189 1.99 193 2.05 212 2.05 58 2.94 62 3.02
61 0.671 0.500 0.331- 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 0.513- 185 1.90 211 1.96 194 1.97 189 1.97 204 2.02 208 2.03 64 2.98 60 3.02
63 0.671 0.500 0.213- 197 1.84 152 1.84 138 2.05 187 2.05 61 2.94
64 0.844 0.676 0.633- 224 1.83 215 1.87 204 1.87 198 1.94 185 2.10 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 0.838 1.000 0.272- 171 1.84 202 1.84 184 2.05 213 2.05 209 2.05 180 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 2.18 158 2.18 69 3.12 65 3.15
68 0.838 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 0.671 0.833 0.331- 209 1.84 164 1.84 207 2.05 158 2.05 203 2.05 154 2.05 71 2.94 67 3.12
70 0.838 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 0.671 0.833 0.213- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.826 0.992 0.631- 225 1.84 201 1.85 183 1.89 214 1.91 172 2.07 70 2.98 65 3.36 49 3.45
17 3.46
73 0.100 0.267 0.571- 8 1.86 1 2.02 6 2.03
74 0.265 0.239 0.272- 2 1.84 31 2.05 29 2.05
75 0.077 0.094 0.272- 18 1.84 7 2.05 5 2.05
76 0.235 0.066 0.572- 25 1.95 22 1.97 24 2.00
77 0.105 0.267 0.452- 3 1.95 4 1.99 6 1.99
78 0.265 0.239 0.391- 4 1.84 29 2.05 27 2.18
79 0.077 0.094 0.391- 20 1.84 5 2.05 3 2.14
80 0.237 0.067 0.451- 22 1.93 20 1.98 27 2.00
81 0.098 0.261 0.331- 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 0.070 0.100 0.510- 3 1.85 22 1.97 1 2.20
84 0.244 0.073 0.331- 29 1.84 20 2.05 18 2.05
85 0.098 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 0.244 0.073 0.213- 31 1.84 18 2.05
89 0.102 0.606 0.571- 16 1.86 9 1.98 14 2.02
90 0.265 0.573 0.272- 10 1.84 39 2.05 37 2.05
91 0.077 0.427 0.272- 2 1.84 15 2.05 13 2.05
92 0.235 0.397 0.573- 6 1.96 33 1.98 8 2.03
93 0.106 0.602 0.451- 11 1.95 12 1.97 14 2.02
94 0.265 0.573 0.391- 12 1.84 37 2.05 35 2.18
95 0.077 0.427 0.391- 4 1.84 13 2.05 11 2.17
96 0.237 0.399 0.452- 6 1.93 4 1.98 35 1.99
97 0.098 0.594 0.331- 13 1.84 12 2.05 10 2.05
98 0.270 0.566 0.511- 35 1.86 14 1.97 33 2.22
99 0.071 0.435 0.511- 11 1.86 6 1.96 9 2.21
100 0.244 0.406 0.331- 37 1.84 4 2.05 2 2.05
101 0.098 0.594 0.213- 15 1.84 10 2.05
102 0.269 0.574 0.631- 33 1.80 16 1.92
103 0.084 0.439 0.628- 9 1.80 8 1.97
104 0.244 0.406 0.213- 39 1.84 2 2.05
105 0.104 0.935 0.570- 24 1.90 17 1.97 22 2.00
106 0.265 0.906 0.272- 18 1.84 47 2.05 45 2.05
107 0.077 0.761 0.272- 10 1.84 23 2.05 21 2.05
108 0.238 0.733 0.572- 14 1.92 41 2.01 16 2.02
109 0.105 0.934 0.451- 22 1.96 20 1.98 19 2.00
110 0.265 0.906 0.391- 20 1.84 45 2.05 43 2.16
111 0.077 0.761 0.391- 12 1.84 21 2.05 19 2.17
112 0.238 0.734 0.451- 14 1.92 43 1.98 12 1.99
113 0.098 0.927 0.331- 21 1.84 20 2.05 18 2.05
114 0.272 0.900 0.510- 43 1.87 22 1.96 41 2.18
115 0.071 0.768 0.510- 19 1.85 14 1.96 17 2.25
116 0.244 0.739 0.331- 45 1.84 12 2.05 10 2.05
117 0.098 0.927 0.213- 23 1.84 18 2.05
118 0.272 0.909 0.628- 41 1.79 24 1.95
119 0.083 0.774 0.630- 17 1.81 16 1.88
120 0.244 0.739 0.213- 47 1.84 10 2.05
121 0.438 0.263 0.572- 32 1.86 25 2.01 30 2.04
122 0.598 0.239 0.272- 26 1.84 55 2.05 53 2.05
123 0.410 0.094 0.272- 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 0.438 0.267 0.451- 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 0.571 0.067 0.451- 51 1.93 44 1.98 46 2.02
129 0.432 0.261 0.331- 29 1.84 28 2.05 26 2.05
130 0.606 0.234 0.511- 51 1.86 30 1.96 49 2.21
131 0.404 0.101 0.511- 27 1.86 46 1.97 25 2.21
132 0.577 0.073 0.331- 53 1.84 44 2.05 42 2.05
133 0.432 0.261 0.213- 31 1.84 26 2.05
134 0.612 0.251 0.628- 49 1.80 32 1.95
135 0.401 0.087 0.632- 25 1.81 48 1.88
136 0.577 0.073 0.213- 55 1.84 42 2.05
137 0.435 0.598 0.571- 40 1.87 33 1.99 38 2.02
138 0.598 0.573 0.272- 34 1.84 63 2.05 61 2.05
139 0.410 0.427 0.272- 26 1.84 39 2.05 37 2.05
140 0.567 0.401 0.571- 30 1.91 57 2.01 32 2.08
141 0.438 0.600 0.451- 35 1.95 38 1.98 36 1.99
142 0.598 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 59 1.99 28 1.99
145 0.432 0.594 0.331- 37 1.84 36 2.05 34 2.05
146 0.605 0.565 0.511- 59 1.87 38 1.97 57 2.18
147 0.402 0.432 0.511- 35 1.86 30 1.97 33 2.24
148 0.577 0.406 0.331- 61 1.84 28 2.05 26 2.05
149 0.432 0.594 0.213- 39 1.84 34 2.05
150 0.607 0.576 0.630- 57 1.81 40 1.93
151 0.410 0.433 0.633- 33 1.83 32 1.87
152 0.577 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 0.272- 42 1.84 71 2.05 69 2.05
155 0.410 0.761 0.272- 34 1.84 47 2.05 45 2.05
156 0.567 0.729 0.572- 38 1.93 65 1.96 40 2.03
157 0.439 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 0.432 0.927 0.331- 45 1.84 44 2.05 42 2.05
162 0.604 0.899 0.511- 67 1.86 46 1.97 65 2.21
163 0.404 0.767 0.510- 43 1.85 38 1.96 41 2.22
164 0.577 0.739 0.331- 69 1.84 36 2.05 34 2.05
165 0.432 0.927 0.213- 47 1.84 42 2.05
166 0.590 0.896 0.631- 65 1.79 48 1.91
167 0.414 0.770 0.629- 41 1.81 40 1.90
168 0.577 0.739 0.213- 71 1.84 34 2.05
169 0.775 0.271 0.571- 49 1.96 54 1.96 56 1.99
170 0.932 0.239 0.272- 50 1.84 7 2.05 5 2.05
171 0.744 0.094 0.272- 66 1.84 55 2.05 53 2.05
172 0.902 0.062 0.570- 70 1.91 1 1.96 72 2.07
173 0.772 0.268 0.451- 54 1.92 52 1.97 51 2.02
174 0.932 0.239 0.391- 52 1.84 5 2.05 3 2.16
175 0.744 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 0.765 0.261 0.331- 53 1.84 52 2.05 50 2.05
178 0.938 0.232 0.510- 3 1.87 54 1.96 1 2.17
179 0.737 0.101 0.511- 51 1.86 70 1.96 49 2.20
180 0.910 0.073 0.331- 5 1.84 68 2.05 66 2.05
181 0.765 0.261 0.213- 55 1.84 50 2.05
182 0.923 0.227 0.628- 1 1.79 56 1.94
183 0.749 0.105 0.631- 49 1.81 72 1.89
184 0.910 0.073 0.213- 7 1.84 66 2.05
185 0.774 0.600 0.571- 62 1.90 57 1.99 64 2.10
186 0.932 0.573 0.272- 58 1.84 15 2.05 13 2.05
187 0.744 0.427 0.272- 50 1.84 63 2.05 61 2.05
188 0.908 0.399 0.571- 56 1.86 9 1.98 54 2.03
189 0.771 0.601 0.452- 59 1.96 62 1.97 60 1.99
190 0.932 0.573 0.391- 60 1.84 13 2.05 11 2.16
191 0.744 0.427 0.391- 52 1.84 61 2.05 59 2.16
192 0.904 0.400 0.451- 54 1.94 52 1.98 11 2.00
193 0.765 0.594 0.331- 61 1.84 60 2.05 58 2.05
194 0.939 0.567 0.510- 11 1.86 62 1.97 9 2.20
195 0.738 0.434 0.511- 59 1.86 54 1.97 57 2.20
196 0.910 0.406 0.331- 13 1.84 52 2.05 50 2.05
197 0.765 0.594 0.213- 63 1.84 58 2.05
198 0.926 0.563 0.630- 9 1.81 64 1.94
199 0.737 0.427 0.630- 57 1.81 56 1.88
200 0.910 0.406 0.213- 15 1.84 50 2.05
201 0.766 0.932 0.573- 72 1.85 65 2.01 70 2.07
202 0.932 0.906 0.272- 66 1.84 23 2.05 21 2.05
203 0.744 0.761 0.272- 58 1.84 71 2.05 69 2.05
204 0.904 0.735 0.573- 64 1.87 17 1.99 62 2.02
205 0.771 0.933 0.451- 67 1.94 68 1.98 70 1.99
206 0.932 0.906 0.391- 68 1.84 21 2.05 19 2.17
207 0.744 0.761 0.391- 60 1.84 69 2.05 67 2.18
208 0.904 0.733 0.451- 19 1.95 60 1.98 62 2.03
209 0.765 0.927 0.331- 69 1.84 68 2.05 66 2.05
210 0.937 0.899 0.511- 19 1.87 70 1.97 17 2.18
211 0.736 0.766 0.511- 67 1.86 62 1.96 65 2.25
212 0.910 0.739 0.331- 21 1.84 60 2.05 58 2.05
213 0.765 0.927 0.213- 71 1.84 66 2.05
214 0.939 0.913 0.631- 17 1.80 72 1.91
215 0.735 0.757 0.632- 65 1.83 64 1.87
216 0.910 0.739 0.213- 23 1.84 58 2.05
217 0.469 0.632 0.701- 241 1.16 40 1.81
218 0.116 0.304 0.699- 242 0.98 8 1.84
219 0.124 0.638 0.701- 243 0.98 16 1.87
220 0.148 0.970 0.703- 244 0.97 24 1.84
221 0.471 0.271 0.697- 245 0.98 32 1.83
222 0.562 0.055 0.696- 246 0.98 48 1.85
223 0.881 0.357 0.701- 247 0.98 56 1.86
224 0.900 0.715 0.696- 248 0.98 64 1.83
225 0.786 0.952 0.698- 249 0.98 72 1.84
226 0.583 0.633 0.769- 231 1.43
227 0.430 0.640 0.822- 229 1.82 230 1.84 228 1.84
228 0.369 0.523 0.827- 233 1.08 232 1.09 234 1.11 227 1.84
229 0.496 0.666 0.884- 235 1.08 236 1.08 237 1.11 227 1.82
230 0.350 0.742 0.805- 239 1.08 240 1.09 238 1.11 227 1.84
231 0.656 0.569 0.789- 250 1.06 252 1.09 251 1.11 226 1.43
232 0.331 0.505 0.790- 228 1.09
233 0.415 0.462 0.838- 228 1.08
234 0.313 0.524 0.860- 228 1.11
235 0.544 0.607 0.895- 229 1.08
236 0.535 0.733 0.880- 229 1.08
237 0.444 0.674 0.918- 229 1.11
238 0.293 0.748 0.836- 230 1.11
239 0.386 0.811 0.802- 230 1.08
240 0.312 0.729 0.767- 230 1.09
241 0.545 0.623 0.720- 217 1.16
242 0.065 0.347 0.712- 218 0.98
243 0.150 0.579 0.717- 219 0.98
244 0.191 0.926 0.722- 220 0.97
245 0.500 0.209 0.708- 221 0.98
246 0.624 0.032 0.709- 222 0.98
247 0.901 0.298 0.720- 223 0.98
248 0.965 0.694 0.707- 224 0.98
249 0.813 0.893 0.714- 225 0.98
250 0.637 0.495 0.786- 231 1.06
251 0.722 0.582 0.765- 231 1.11
252 0.675 0.596 0.829- 231 1.09
LATTYP: Found a simple tetragonal cell.
ALAT = 13.8353400000
C/A-ratio = 1.7901952536
Lattice vectors:
A1 = ( 13.8353400000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 13.8353400000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 24.7679600000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4740.9995
direct lattice vectors reciprocal lattice vectors
13.835340000 0.000000000 0.000000000 0.072278672 0.000000000 0.000000000
0.000000000 13.835340000 0.000000000 0.000000000 0.072278672 0.000000000
0.000000000 0.000000000 24.767960000 0.000000000 0.000000000 0.040374742
length of vectors
13.835340000 13.835340000 24.767960000 0.072278672 0.072278672 0.040374742
position of ions in fractional coordinates (direct lattice)
0.999018910 0.163285500 0.581177830
0.170928820 0.333271010 0.272080110
0.006356610 0.167162640 0.456229580
0.170928820 0.333271010 0.390862200
0.004262150 0.166604340 0.331471160
0.172156460 0.336027880 0.511368910
0.004262150 0.166604340 0.212689070
0.162895930 0.320718950 0.630303200
0.004674290 0.501829470 0.582406360
0.170928820 0.666604340 0.272080110
0.005922810 0.502646130 0.456798040
0.170928820 0.666604340 0.390862200
0.004262150 0.499937680 0.331471160
0.175488510 0.672227950 0.511449490
0.004262150 0.499937680 0.212689070
0.162262080 0.663554140 0.629654340
0.003354050 0.837756410 0.583422640
0.170928820 0.999937680 0.272080110
0.003046530 0.832326730 0.457102640
0.170928820 0.999937680 0.390862200
0.004262150 0.833271010 0.331471160
0.173108040 0.001534890 0.510002470
0.004262150 0.833271010 0.212689070
0.162300390 0.996921370 0.630403590
0.335640430 0.162163970 0.584371670
0.504262150 0.333271010 0.272080110
0.339062730 0.169164810 0.457726240
0.504262150 0.333271010 0.390862200
0.337595480 0.166604340 0.331471160
0.507310130 0.336178210 0.512090530
0.337595480 0.166604340 0.212689070
0.492639360 0.325979520 0.631140580
0.333676910 0.498594330 0.584717360
0.504262150 0.666604340 0.272080110
0.338184230 0.500851880 0.457800650
0.504262150 0.666604340 0.390862200
0.337595480 0.499937680 0.331471160
0.505067820 0.667438350 0.511030220
0.337595480 0.499937680 0.212689070
0.493657500 0.657700610 0.630632120
0.339336170 0.836620970 0.581778090
0.504262150 0.999937680 0.272080110
0.338929500 0.834060940 0.456222260
0.504262150 0.999937680 0.390862200
0.337595480 0.833271010 0.331471160
0.502836530 0.998373380 0.512008010
0.337595480 0.833271010 0.212689070
0.513887120 0.011378450 0.631017700
0.676264780 0.171989530 0.582835150
0.837595480 0.333271010 0.272080110
0.669022630 0.164961860 0.456867480
0.837595480 0.333271010 0.390862200
0.670928820 0.166604340 0.331471160
0.838397740 0.333037920 0.508927680
0.670928820 0.166604340 0.212689070
0.843246600 0.342519290 0.628997590
0.670759340 0.500574230 0.582207880
0.837595480 0.666604340 0.272080110
0.671972500 0.500074710 0.456606050
0.837595480 0.666604340 0.390862200
0.670928820 0.499937680 0.331471160
0.835199490 0.664942030 0.512947690
0.670928820 0.499937680 0.212689070
0.844122360 0.676451630 0.632904210
0.664438370 0.829780830 0.584563820
0.837595480 0.999937680 0.272080110
0.672052860 0.833785700 0.457549160
0.837595480 0.999937680 0.390862200
0.670928820 0.833271010 0.331471160
0.838318840 0.001714120 0.510817430
0.670928820 0.833271010 0.212689070
0.825504230 0.991790370 0.630682410
0.099984100 0.266931180 0.571153890
0.264962150 0.239237680 0.272080110
0.076895480 0.093971010 0.272080110
0.234827410 0.065790510 0.572120270
0.104847500 0.267260840 0.451705320
0.264962150 0.239237680 0.390862200
0.076895480 0.093971010 0.390862200
0.237424950 0.066533400 0.451257570
0.098295480 0.260637680 0.331471160
0.270401230 0.232571040 0.511634560
0.069976290 0.100036860 0.510191150
0.243562150 0.072571010 0.331471160
0.098295480 0.260637680 0.212689070
0.268251380 0.237245240 0.631582560
0.075144090 0.100408790 0.629604830
0.243562150 0.072571010 0.212689070
0.101624060 0.605551130 0.571220020
0.264962150 0.572571010 0.272080110
0.076895480 0.427304340 0.272080110
0.234699650 0.397498570 0.573271970
0.105642600 0.601545670 0.451453430
0.264962150 0.572571010 0.390862200
0.076895480 0.427304340 0.390862200
0.236665140 0.399036350 0.451787330
0.098295480 0.593971010 0.331471160
0.270232860 0.565611540 0.511478420
0.071300290 0.435207220 0.510541230
0.243562150 0.405904340 0.331471160
0.098295480 0.593971010 0.212689070
0.268516350 0.574257780 0.631175000
0.083510130 0.439200310 0.628329130
0.243562150 0.405904340 0.212689070
0.104032070 0.935301600 0.570303320
0.264962150 0.905904340 0.272080110
0.076895480 0.760637680 0.272080110
0.238443860 0.733152410 0.571744160
0.104982940 0.934441370 0.451452300
0.264962150 0.905904340 0.390862200
0.076895480 0.760637680 0.390862200
0.237802010 0.733619560 0.451233300
0.098295480 0.927304340 0.331471160
0.272414020 0.900187290 0.510383480
0.071425320 0.768348570 0.510499280
0.243562150 0.739237680 0.331471160
0.098295480 0.927304340 0.212689070
0.272305400 0.908983190 0.628405970
0.082515730 0.773957260 0.629660680
0.243562150 0.739237680 0.212689070
0.437665440 0.263334590 0.572424150
0.598295480 0.239237680 0.272080110
0.410228820 0.093971010 0.272080110
0.573161170 0.069762750 0.572688460
0.437828920 0.267229620 0.451377120
0.598295480 0.239237680 0.390862200
0.410228820 0.093971010 0.390862200
0.571019220 0.066685190 0.450919880
0.431628820 0.260637680 0.331471160
0.605931750 0.234270220 0.510701920
0.403936290 0.100871720 0.511419350
0.576895480 0.072571010 0.331471160
0.431628820 0.260637680 0.212689070
0.611818750 0.251189090 0.627650030
0.400805970 0.087123570 0.631790520
0.576895480 0.072571010 0.212689070
0.435222280 0.598077700 0.571320380
0.598295480 0.572571010 0.272080110
0.410228820 0.427304340 0.272080110
0.567271560 0.400570330 0.571341770
0.437664450 0.599613360 0.451352270
0.598295480 0.572571010 0.390862200
0.410228820 0.427304340 0.390862200
0.570044890 0.399407970 0.451867110
0.431628820 0.593971010 0.331471160
0.604672900 0.565266380 0.510863050
0.402036550 0.432264640 0.511486680
0.576895480 0.405904340 0.331471160
0.431628820 0.593971010 0.212689070
0.606786980 0.576205890 0.629666980
0.409575420 0.432735160 0.632550720
0.576895480 0.405904340 0.212689070
0.440234420 0.935917040 0.569516420
0.598295480 0.905904340 0.272080110
0.410228820 0.760637680 0.272080110
0.566967240 0.729438760 0.571801930
0.438757690 0.934578320 0.451733850
0.598295480 0.905904340 0.390862200
0.410228820 0.760637680 0.390862200
0.569994580 0.731929460 0.451747240
0.431628820 0.927304340 0.331471160
0.604435850 0.898790050 0.511330620
0.404111160 0.766882600 0.509840950
0.576895480 0.739237680 0.331471160
0.431628820 0.927304340 0.212689070
0.590229650 0.896087520 0.630991520
0.414390780 0.770142920 0.628936860
0.576895480 0.739237680 0.212689070
0.775274380 0.270546350 0.570751290
0.931628820 0.239237680 0.272080110
0.743562150 0.093971010 0.272080110
0.901767200 0.062370960 0.570288600
0.772137970 0.267653560 0.451398030
0.931628820 0.239237680 0.390862200
0.743562150 0.093971010 0.390862200
0.903044380 0.065098460 0.451833450
0.764962150 0.260637680 0.331471160
0.937701080 0.231852660 0.510062640
0.737340690 0.101085580 0.510893820
0.910228820 0.072571010 0.331471160
0.764962150 0.260637680 0.212689070
0.922732970 0.227148970 0.627690590
0.749006580 0.105059990 0.630829450
0.910228820 0.072571010 0.212689070
0.773703150 0.599541150 0.571092430
0.931628820 0.572571010 0.272080110
0.743562150 0.427304340 0.272080110
0.907723580 0.398919190 0.571000060
0.771495830 0.600529340 0.451746230
0.931628820 0.572571010 0.390862200
0.743562150 0.427304340 0.390862200
0.904459640 0.400036140 0.450968990
0.764962150 0.593971010 0.331471160
0.938619990 0.567497180 0.510497090
0.737728560 0.434143800 0.510642790
0.910228820 0.405904340 0.331471160
0.764962150 0.593971010 0.212689070
0.926155990 0.563320150 0.629716290
0.736970420 0.426704780 0.630041090
0.910228820 0.405904340 0.212689070
0.766054730 0.931618010 0.572875380
0.931628820 0.905904340 0.272080110
0.743562150 0.760637680 0.272080110
0.904363700 0.734620100 0.573387230
0.770694130 0.933079330 0.451105510
0.931628820 0.905904340 0.390862200
0.743562150 0.760637680 0.390862200
0.903698360 0.733058950 0.451238180
0.764962150 0.927304340 0.331471160
0.936775420 0.898683730 0.511243070
0.736006650 0.765614760 0.511404470
0.910228820 0.739237680 0.331471160
0.764962150 0.927304340 0.212689070
0.938922830 0.912628850 0.630612930
0.735386420 0.756688680 0.631680020
0.910228820 0.739237680 0.212689070
0.469068300 0.631536670 0.701048990
0.116159760 0.303893730 0.699306020
0.124491870 0.638387890 0.700712140
0.148193370 0.970267950 0.702809500
0.470529660 0.270840710 0.697131750
0.561535390 0.055316610 0.696237950
0.880608690 0.356615320 0.700898480
0.900202010 0.714940620 0.696468330
0.786059110 0.952125790 0.698283800
0.583227880 0.632946250 0.768676080
0.430349950 0.640292650 0.821759430
0.368782270 0.522747580 0.827463370
0.496243130 0.665699000 0.883859430
0.350257670 0.741996940 0.804927300
0.655873120 0.568940020 0.789259930
0.331230940 0.505159690 0.790141080
0.415315660 0.462259190 0.837506700
0.312562840 0.524403500 0.859519910
0.543826670 0.606864140 0.895129360
0.535206560 0.733406560 0.880192530
0.444318480 0.673829300 0.917513320
0.293109550 0.748135010 0.836452050
0.385810980 0.811402240 0.802169490
0.312258160 0.729404800 0.767110340
0.544946250 0.622905020 0.720308820
0.064921920 0.347435440 0.711889090
0.150014050 0.578788500 0.716991470
0.191416510 0.926415980 0.721669100
0.499852680 0.209276310 0.708018540
0.624278550 0.031680410 0.708925490
0.900556490 0.298391710 0.720379600
0.965228660 0.693666980 0.706944660
0.812960030 0.893080500 0.713838580
0.636600720 0.494639860 0.786213280
0.721717800 0.582032230 0.764577130
0.674758420 0.595660590 0.829389060
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
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142 142
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184 184
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236 236
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250 250
251 251
252 252
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.072278672 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.072278672 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.040374742 0.000000000 0.000000000 1.000000000
Length of vectors
0.072278672 0.072278672 0.040374742
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 1098
number of dos NEDOS = 301 number of ions NIONS = 252
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 617400
max r-space proj IRMAX = 1485 max aug-charges IRDMAX= 5255
dimension x,y,z NGX = 70 NGY = 70 NGZ = 126
dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 252
support grid NGXF= 140 NGYF= 140 NGZF= 252
ions per type = 72 154 1 4 21
NGX,Y,Z is equivalent to a cutoff of 8.41, 8.41, 8.46 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.82, 16.82, 16.91 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 22.56 22.56 40.39*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.437E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 47.88 16.00 28.09 12.01 1.00
Ionic Valenz
ZVAL = 12.00 6.00 4.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.73 1.11 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 1829.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.23E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.81 126.96
Fermi-wavevector in a.u.,A,eV,Ry = 1.191762 2.252103 19.324300 1.420296
Thomas-Fermi vector in A = 2.327816
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 183
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4741.00
direct lattice vectors reciprocal lattice vectors
13.835340000 0.000000000 0.000000000 0.072278672 0.000000000 0.000000000
0.000000000 13.835340000 0.000000000 0.000000000 0.072278672 0.000000000
0.000000000 0.000000000 24.767960000 0.000000000 0.000000000 0.040374742
length of vectors
13.835340000 13.835340000 24.767960000 0.072278672 0.072278672 0.040374742
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.99901891 0.16328550 0.58117783
0.17092882 0.33327101 0.27208011
0.00635661 0.16716264 0.45622958
0.17092882 0.33327101 0.39086220
0.00426215 0.16660434 0.33147116
0.17215646 0.33602788 0.51136891
0.00426215 0.16660434 0.21268907
0.16289593 0.32071895 0.63030320
0.00467429 0.50182947 0.58240636
0.17092882 0.66660434 0.27208011
0.00592281 0.50264613 0.45679804
0.17092882 0.66660434 0.39086220
0.00426215 0.49993768 0.33147116
0.17548851 0.67222795 0.51144949
0.00426215 0.49993768 0.21268907
0.16226208 0.66355414 0.62965434
0.00335405 0.83775641 0.58342264
0.17092882 0.99993768 0.27208011
0.00304653 0.83232673 0.45710264
0.17092882 0.99993768 0.39086220
0.00426215 0.83327101 0.33147116
0.17310804 0.00153489 0.51000247
0.00426215 0.83327101 0.21268907
0.16230039 0.99692137 0.63040359
0.33564043 0.16216397 0.58437167
0.50426215 0.33327101 0.27208011
0.33906273 0.16916481 0.45772624
0.50426215 0.33327101 0.39086220
0.33759548 0.16660434 0.33147116
0.50731013 0.33617821 0.51209053
0.33759548 0.16660434 0.21268907
0.49263936 0.32597952 0.63114058
0.33367691 0.49859433 0.58471736
0.50426215 0.66660434 0.27208011
0.33818423 0.50085188 0.45780065
0.50426215 0.66660434 0.39086220
0.33759548 0.49993768 0.33147116
0.50506782 0.66743835 0.51103022
0.33759548 0.49993768 0.21268907
0.49365750 0.65770061 0.63063212
0.33933617 0.83662097 0.58177809
0.50426215 0.99993768 0.27208011
0.33892950 0.83406094 0.45622226
0.50426215 0.99993768 0.39086220
0.33759548 0.83327101 0.33147116
0.50283653 0.99837338 0.51200801
0.33759548 0.83327101 0.21268907
0.51388712 0.01137845 0.63101770
0.67626478 0.17198953 0.58283515
0.83759548 0.33327101 0.27208011
0.66902263 0.16496186 0.45686748
0.83759548 0.33327101 0.39086220
0.67092882 0.16660434 0.33147116
0.83839774 0.33303792 0.50892768
0.67092882 0.16660434 0.21268907
0.84324660 0.34251929 0.62899759
0.67075934 0.50057423 0.58220788
0.83759548 0.66660434 0.27208011
0.67197250 0.50007471 0.45660605
0.83759548 0.66660434 0.39086220
0.67092882 0.49993768 0.33147116
0.83519949 0.66494203 0.51294769
0.67092882 0.49993768 0.21268907
0.84412236 0.67645163 0.63290421
0.66443837 0.82978083 0.58456382
0.83759548 0.99993768 0.27208011
0.67205286 0.83378570 0.45754916
0.83759548 0.99993768 0.39086220
0.67092882 0.83327101 0.33147116
0.83831884 0.00171412 0.51081743
0.67092882 0.83327101 0.21268907
0.82550423 0.99179037 0.63068241
0.09998410 0.26693118 0.57115389
0.26496215 0.23923768 0.27208011
0.07689548 0.09397101 0.27208011
0.23482741 0.06579051 0.57212027
0.10484750 0.26726084 0.45170532
0.26496215 0.23923768 0.39086220
0.07689548 0.09397101 0.39086220
0.23742495 0.06653340 0.45125757
0.09829548 0.26063768 0.33147116
0.27040123 0.23257104 0.51163456
0.06997629 0.10003686 0.51019115
0.24356215 0.07257101 0.33147116
0.09829548 0.26063768 0.21268907
0.26825138 0.23724524 0.63158256
0.07514409 0.10040879 0.62960483
0.24356215 0.07257101 0.21268907
0.10162406 0.60555113 0.57122002
0.26496215 0.57257101 0.27208011
0.07689548 0.42730434 0.27208011
0.23469965 0.39749857 0.57327197
0.10564260 0.60154567 0.45145343
0.26496215 0.57257101 0.39086220
0.07689548 0.42730434 0.39086220
0.23666514 0.39903635 0.45178733
0.09829548 0.59397101 0.33147116
0.27023286 0.56561154 0.51147842
0.07130029 0.43520722 0.51054123
0.24356215 0.40590434 0.33147116
0.09829548 0.59397101 0.21268907
0.26851635 0.57425778 0.63117500
0.08351013 0.43920031 0.62832913
0.24356215 0.40590434 0.21268907
0.10403207 0.93530160 0.57030332
0.26496215 0.90590434 0.27208011
0.07689548 0.76063768 0.27208011
0.23844386 0.73315241 0.57174416
0.10498294 0.93444137 0.45145230
0.26496215 0.90590434 0.39086220
0.07689548 0.76063768 0.39086220
0.23780201 0.73361956 0.45123330
0.09829548 0.92730434 0.33147116
0.27241402 0.90018729 0.51038348
0.07142532 0.76834857 0.51049928
0.24356215 0.73923768 0.33147116
0.09829548 0.92730434 0.21268907
0.27230540 0.90898319 0.62840597
0.08251573 0.77395726 0.62966068
0.24356215 0.73923768 0.21268907
0.43766544 0.26333459 0.57242415
0.59829548 0.23923768 0.27208011
0.41022882 0.09397101 0.27208011
0.57316117 0.06976275 0.57268846
0.43782892 0.26722962 0.45137712
0.59829548 0.23923768 0.39086220
0.41022882 0.09397101 0.39086220
0.57101922 0.06668519 0.45091988
0.43162882 0.26063768 0.33147116
0.60593175 0.23427022 0.51070192
0.40393629 0.10087172 0.51141935
0.57689548 0.07257101 0.33147116
0.43162882 0.26063768 0.21268907
0.61181875 0.25118909 0.62765003
0.40080597 0.08712357 0.63179052
0.57689548 0.07257101 0.21268907
0.43522228 0.59807770 0.57132038
0.59829548 0.57257101 0.27208011
0.41022882 0.42730434 0.27208011
0.56727156 0.40057033 0.57134177
0.43766445 0.59961336 0.45135227
0.59829548 0.57257101 0.39086220
0.41022882 0.42730434 0.39086220
0.57004489 0.39940797 0.45186711
0.43162882 0.59397101 0.33147116
0.60467290 0.56526638 0.51086305
0.40203655 0.43226464 0.51148668
0.57689548 0.40590434 0.33147116
0.43162882 0.59397101 0.21268907
0.60678698 0.57620589 0.62966698
0.40957542 0.43273516 0.63255072
0.57689548 0.40590434 0.21268907
0.44023442 0.93591704 0.56951642
0.59829548 0.90590434 0.27208011
0.41022882 0.76063768 0.27208011
0.56696724 0.72943876 0.57180193
0.43875769 0.93457832 0.45173385
0.59829548 0.90590434 0.39086220
0.41022882 0.76063768 0.39086220
0.56999458 0.73192946 0.45174724
0.43162882 0.92730434 0.33147116
0.60443585 0.89879005 0.51133062
0.40411116 0.76688260 0.50984095
0.57689548 0.73923768 0.33147116
0.43162882 0.92730434 0.21268907
0.59022965 0.89608752 0.63099152
0.41439078 0.77014292 0.62893686
0.57689548 0.73923768 0.21268907
0.77527438 0.27054635 0.57075129
0.93162882 0.23923768 0.27208011
0.74356215 0.09397101 0.27208011
0.90176720 0.06237096 0.57028860
0.77213797 0.26765356 0.45139803
0.93162882 0.23923768 0.39086220
0.74356215 0.09397101 0.39086220
0.90304438 0.06509846 0.45183345
0.76496215 0.26063768 0.33147116
0.93770108 0.23185266 0.51006264
0.73734069 0.10108558 0.51089382
0.91022882 0.07257101 0.33147116
0.76496215 0.26063768 0.21268907
0.92273297 0.22714897 0.62769059
0.74900658 0.10505999 0.63082945
0.91022882 0.07257101 0.21268907
0.77370315 0.59954115 0.57109243
0.93162882 0.57257101 0.27208011
0.74356215 0.42730434 0.27208011
0.90772358 0.39891919 0.57100006
0.77149583 0.60052934 0.45174623
0.93162882 0.57257101 0.39086220
0.74356215 0.42730434 0.39086220
0.90445964 0.40003614 0.45096899
0.76496215 0.59397101 0.33147116
0.93861999 0.56749718 0.51049709
0.73772856 0.43414380 0.51064279
0.91022882 0.40590434 0.33147116
0.76496215 0.59397101 0.21268907
0.92615599 0.56332015 0.62971629
0.73697042 0.42670478 0.63004109
0.91022882 0.40590434 0.21268907
0.76605473 0.93161801 0.57287538
0.93162882 0.90590434 0.27208011
0.74356215 0.76063768 0.27208011
0.90436370 0.73462010 0.57338723
0.77069413 0.93307933 0.45110551
0.93162882 0.90590434 0.39086220
0.74356215 0.76063768 0.39086220
0.90369836 0.73305895 0.45123818
0.76496215 0.92730434 0.33147116
0.93677542 0.89868373 0.51124307
0.73600665 0.76561476 0.51140447
0.91022882 0.73923768 0.33147116
0.76496215 0.92730434 0.21268907
0.93892283 0.91262885 0.63061293
0.73538642 0.75668868 0.63168002
0.91022882 0.73923768 0.21268907
0.46906830 0.63153667 0.70104899
0.11615976 0.30389373 0.69930602
0.12449187 0.63838789 0.70071214
0.14819337 0.97026795 0.70280950
0.47052966 0.27084071 0.69713175
0.56153539 0.05531661 0.69623795
0.88060869 0.35661532 0.70089848
0.90020201 0.71494062 0.69646833
0.78605911 0.95212579 0.69828380
0.58322788 0.63294625 0.76867608
0.43034995 0.64029265 0.82175943
0.36878227 0.52274758 0.82746337
0.49624313 0.66569900 0.88385943
0.35025767 0.74199694 0.80492730
0.65587312 0.56894002 0.78925993
0.33123094 0.50515969 0.79014108
0.41531566 0.46225919 0.83750670
0.31256284 0.52440350 0.85951991
0.54382667 0.60686414 0.89512936
0.53520656 0.73340656 0.88019253
0.44431848 0.67382930 0.91751332
0.29310955 0.74813501 0.83645205
0.38581098 0.81140224 0.80216949
0.31225816 0.72940480 0.76711034
0.54494625 0.62290502 0.72030882
0.06492192 0.34743544 0.71188909
0.15001405 0.57878850 0.71699147
0.19141651 0.92641598 0.72166910
0.49985268 0.20927631 0.70801854
0.62427855 0.03168041 0.70892549
0.90055649 0.29839171 0.72037960
0.96522866 0.69366698 0.70694466
0.81296003 0.89308050 0.71383858
0.63660072 0.49463986 0.78621328
0.72171780 0.58203223 0.76457713
0.67475842 0.59566059 0.82938906
position of ions in cartesian coordinates (Angst):
13.82176629 2.25911041 14.39458925
2.36485834 4.61091774 6.73886928
0.08794586 2.31275196 11.29987599
2.36485834 4.61091774 9.68085934
0.05896829 2.30502769 8.20986443
2.38184316 4.64905997 12.66556471
0.05896829 2.30502769 5.26787438
2.25372058 4.43725572 15.61132445
0.06467039 6.94298134 14.42501743
2.36485834 9.22269769 6.73886928
0.08194409 6.95428011 11.31395558
2.36485834 9.22269769 9.68085934
0.05896829 6.91680778 8.20986443
2.42794320 9.30050225 12.66756051
0.05896829 6.91680778 5.26787438
2.24495105 9.18049714 15.59525351
0.04640442 11.59064477 14.45018861
2.36485834 13.83447778 6.73886928
0.04214978 11.51552330 11.32149990
2.36485834 13.83447778 9.68085934
0.05896829 11.52858774 8.20986443
2.39500859 0.02123573 12.63172078
0.05896829 11.52858774 5.26787438
2.24548108 13.79274611 15.61381090
4.64369947 2.24359366 14.47369415
6.97663829 4.61091774 6.73886928
4.69104815 2.34045266 11.33694520
6.97663829 4.61091774 9.68085934
4.67074825 2.30502769 8.20986443
7.01880813 4.65113984 12.68343776
4.67074825 2.30502769 5.26787438
6.81583304 4.51003749 15.63206464
4.61653350 6.89822208 14.48225618
6.97663829 9.22269769 6.73886928
4.67889380 6.92945605 11.33878819
6.97663829 9.22269769 9.68085934
4.67074825 6.91680778 8.20986443
6.98778501 9.23423650 12.65717605
4.67074825 6.91680778 5.26787438
6.82991936 9.09951156 15.61947112
4.69483129 11.57493557 14.40945646
6.97663829 13.83447778 6.73886928
4.68920487 11.53951669 11.29969469
6.97663829 13.83447778 9.68085934
4.67074825 11.52858774 8.20986443
6.95691436 13.81283516 12.68139391
4.67074825 11.52858774 5.26787438
7.10980303 0.15742472 15.62902115
9.35635316 2.37953362 14.43563768
11.58841825 4.61091774 6.73886928
9.25615555 2.28230342 11.31567547
11.58841825 4.61091774 9.68085934
9.28252834 2.30502769 8.20986443
11.59951779 4.60769286 12.60510042
9.28252834 2.30502769 5.26787438
11.66660341 4.73887083 15.57898715
9.28018353 6.92561467 14.42010148
11.58841825 9.22269769 6.73886928
9.29696801 6.91870364 11.30920038
11.58841825 9.22269769 9.68085934
9.28252834 6.91680778 8.20986443
11.55526891 9.19969907 12.70466787
9.28252834 6.91680778 5.26787438
11.67871985 9.35893829 15.67574616
9.19273076 11.48029991 14.47845331
11.58841825 13.83447778 6.73886928
9.29807982 11.53570865 11.33255929
11.58841825 13.83447778 9.68085934
9.28252834 11.52858774 8.20986443
11.59842618 0.02371543 12.65190567
9.28252834 11.52858774 5.26787438
11.42113169 13.72175698 15.62071670
1.38331402 3.69308363 14.14631670
3.66584143 3.30993464 6.73886928
1.06387511 1.30012087 6.73886928
3.24891706 0.91023407 14.17025196
1.45060081 3.69764459 11.18781930
3.66584143 3.30993464 9.68085934
1.06387511 1.30012087 9.68085934
3.28485491 0.92051221 11.17672944
1.35995139 3.60601092 8.20986443
3.74109295 3.21769941 12.67214432
0.96814576 1.38404397 12.63639400
3.36976516 1.00404460 8.20986443
1.35995139 3.60601092 5.26787438
3.71134905 3.28236856 15.64301158
1.03964403 1.38918975 15.59402725
3.36976516 1.00404460 5.26787438
1.40600342 8.37800577 14.14795461
3.66584143 7.92171460 6.73886928
1.06387511 5.91190083 6.73886928
3.24714946 5.49952787 14.19877722
1.46160129 8.32258887 11.18158050
3.66584143 7.92171460 9.68085934
1.06387511 5.91190083 9.68085934
3.27434268 5.52080357 11.18985052
1.35995139 8.21779087 8.20986443
3.73876350 7.82542796 12.66827705
0.98646375 6.02123986 12.64506476
3.36976516 5.61582455 8.20986443
1.35995139 8.21779087 5.26787438
3.71501500 7.94505163 15.63291715
1.15539104 6.07648562 15.56243076
3.36976516 5.61582455 5.26787438
1.43931906 12.94021564 14.12524982
3.66584143 12.53349455 6.73886928
1.06387511 10.52368092 6.73886928
3.29895187 10.14341286 14.16093649
1.45247467 12.92831406 11.18155251
3.66584143 12.53349455 9.68085934
1.06387511 10.52368092 9.68085934
3.29007166 10.14987604 11.17612833
1.35995139 12.82957083 8.20986443
3.76894059 12.45439722 12.64115762
0.98819359 10.63036370 12.64402575
3.36976516 10.22760464 8.20986443
1.35995139 12.82957083 5.26787438
3.76743779 12.57609149 15.56433393
1.14163318 10.70796184 15.59541054
3.36976516 10.22760464 5.26787438
6.05525017 3.64332359 14.17777845
8.27762139 3.30993464 6.73886928
5.67565520 1.30012087 6.73886928
7.92987966 0.96519137 14.18432487
6.05751197 3.69721265 11.17969045
8.27762139 3.30993464 9.68085934
5.67565520 1.30012087 9.68085934
7.90024506 0.92261228 11.16836555
5.97173148 3.60601092 8.20986443
8.38327178 3.24120815 12.64904473
5.58859591 1.39559454 12.66681400
7.98154511 1.00404460 8.20986443
5.97173148 3.60601092 5.26787438
8.46472042 3.47528646 15.54561084
5.54528687 1.20538421 15.64816233
7.98154511 1.00404460 5.26787438
6.02144822 8.27460833 14.15044032
8.27762139 7.92171460 6.73886928
5.67565520 5.91190083 6.73886928
7.84839490 5.54202671 14.15097011
6.05523647 8.29585470 11.17907497
8.27762139 7.92171460 9.68085934
5.67565520 5.91190083 9.68085934
7.88676487 5.52594506 11.19182651
5.97173148 8.21779087 8.20986443
8.36585516 7.82065256 12.65303559
5.56231236 5.98052826 12.66848163
7.98154511 5.61582455 8.20986443
5.97173148 8.21779087 5.26787438
8.39510418 7.97200440 15.59556657
5.66661519 5.98703807 15.66699093
7.98154511 5.61582455 5.26787438
6.09079288 12.94873046 14.10575991
8.27762139 12.53349455 6.73886928
5.67565520 10.52368092 6.73886928
7.84418453 10.09203325 14.16236733
6.07036182 12.93020881 11.18852593
8.27762139 12.53349455 9.68085934
5.67565520 10.52368092 9.68085934
7.88606881 10.12649294 11.18885757
5.97173148 12.82957083 8.20986443
8.36257549 12.43506593 12.66461634
5.59101530 10.61008151 12.62772026
7.98154511 10.22760464 8.20986443
5.97173148 12.82957083 5.26787438
8.16602789 12.39767551 15.62837273
5.73323733 10.65518915 15.57748299
7.98154511 10.22760464 5.26787438
10.72618464 3.74310074 14.13634512
12.88940148 3.30993464 6.73886928
10.28743516 1.30012087 6.73886928
12.47625581 0.86292344 14.12488523
10.68279134 3.70307800 11.18020835
12.88940148 3.30993464 9.68085934
10.28743516 1.30012087 9.68085934
12.49392603 0.90065933 11.19099282
10.58351143 3.60601092 8.20986443
12.97341326 3.20776038 12.63321107
10.20135914 1.39855337 12.65379770
12.59332520 1.00404460 8.20986443
10.58351143 3.60601092 5.26787438
12.76632437 3.14268323 15.54661543
10.36276070 1.45354068 15.62435858
12.59332520 1.00404460 5.26787438
10.70444614 8.29485565 14.14479446
12.88940148 7.92171460 6.73886928
10.28743516 5.91190083 6.73886928
12.55866436 5.51918263 14.14250665
10.67390712 8.30852760 11.18883255
12.88940148 7.92171460 9.68085934
10.28743516 5.91190083 9.68085934
12.51350664 5.53463601 11.16958191
10.58351143 8.21779087 8.20986443
12.98612669 7.85151643 12.64397151
10.20672546 6.00652708 12.64758020
12.59332520 5.61582455 8.20986443
10.58351143 8.21779087 5.26787438
12.81368301 7.79372580 15.59678788
10.19623633 5.90360571 15.60483252
12.59332520 5.61582455 5.26787438
10.59862765 12.88925192 14.18895450
12.88940148 12.53349455 6.73886928
10.28743516 10.52368092 6.73886928
12.51217927 10.16371885 14.20163198
10.66281532 12.90946978 11.17296323
12.88940148 12.53349455 9.68085934
10.28743516 10.52368092 9.68085934
12.50297407 10.14211981 11.17624919
10.58351143 12.82957083 8.20986443
12.96060644 12.43359496 12.66244791
10.18290225 10.59254051 12.66644546
12.59332520 10.22760464 8.20986443
10.58351143 12.82957083 5.26787438
12.99031659 12.62653043 15.61899583
10.17432115 10.46904516 15.64542547
12.59332520 10.22760464 5.26787438
6.48971941 8.73752455 17.36355334
1.60710977 4.20447308 17.32038353
1.72238735 8.83231351 17.35521026
2.05030566 13.42398698 17.40715758
6.50993783 3.74717331 17.26653130
7.76903304 0.76532411 17.24439370
12.18352063 4.93389420 17.35982552
12.45460088 9.89144656 17.25009974
10.87539505 13.17298403 17.29506523
8.06915602 8.75702657 19.03853840
5.95403788 8.85866651 20.35330469
5.10222809 7.23239050 20.49457965
6.86569243 9.21017200 21.89139501
4.84593395 10.26577994 19.93640717
9.07422761 7.87147862 19.54835838
4.58269267 6.98905607 19.57018266
5.74603336 6.39551306 20.74333245
4.32441316 7.25530072 21.28855475
7.52402688 8.39617171 22.17052818
7.40476473 10.14692912 21.80057338
6.14729724 9.32265747 22.72493321
4.05527028 10.35070223 20.71721092
5.33782608 11.22602587 19.86810184
4.32019781 10.09156341 18.99975822
7.53951665 8.61810274 17.84058004
0.89821684 4.80688744 17.63204051
2.07549539 8.00773569 17.75841605
2.64831250 12.81728006 17.87427140
6.91563178 2.89540890 17.53617488
8.63710599 0.43830924 17.55863818
12.45950523 4.12835076 17.84233312
13.35426669 9.59711852 17.50957706
11.24757842 12.35607236 17.68032540
8.80758741 6.84351064 19.47289907
9.98521115 8.05261379 18.93701577
9.33551216 8.24116679 20.54227506
--------------------------------------------------------------------------------------------------------
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 808354. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 37247. kBytes
fftplans : 58450. kBytes
grid : 158269. kBytes
one-center: 3919. kBytes
wavefun : 520469. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 45 NGY = 45 NGZ = 81
(NGX =140 NGY =140 NGZ =252)
gives a total of 164025 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1829.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1406
Maximum index for augmentation-charges 1769 (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) : 0.2517439E+05 (-0.8050766E+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 = 613873.61440753
-Hartree energ DENC = -778475.40819910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.49988985
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = -0.01107660
eigenvalues EBANDS = -5765.00567998
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25174.38628063 eV
energy without entropy = 25174.39735722 energy(sigma->0) = 25174.38997283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2484
total energy-change (2. order) :-0.2280686E+05 (-0.2170643E+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 = 613873.61440753
-Hartree energ DENC = -778475.40819910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.49988985
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.07398368
eigenvalues EBANDS = -28571.95553978
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2367.52148110 eV
energy without entropy = 2367.44749742 energy(sigma->0) = 2367.49681988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2646
total energy-change (2. order) :-0.4571190E+04 (-0.4516011E+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 = 613873.61440753
-Hartree energ DENC = -778475.40819910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.49988985
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.13548449
eigenvalues EBANDS = -33143.20707228
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2203.66855058 eV
energy without entropy = -2203.80403507 energy(sigma->0) = -2203.71371207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3213
total energy-change (2. order) :-0.4466515E+03 (-0.4453791E+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 = 613873.61440753
-Hartree energ DENC = -778475.40819910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.49988985
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.25619269
eigenvalues EBANDS = -33589.97932622
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2650.32009633 eV
energy without entropy = -2650.57628902 energy(sigma->0) = -2650.40549389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3582
total energy-change (2. order) :-0.6152568E+02 (-0.6150830E+02)
number of electron 1828.9998669 magnetization
augmentation part 367.3537938 magnetization
Broyden mixing:
rms(total) = 0.19163E+02 rms(broyden)= 0.19159E+02
rms(prec ) = 0.20003E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -778475.40819910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.49988985
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.24859644
eigenvalues EBANDS = -33651.49740676
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2711.84577311 eV
energy without entropy = -2712.09436956 energy(sigma->0) = -2711.92863860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3087
total energy-change (2. order) : 0.5932233E+03 (-0.4404720E+03)
number of electron 1828.9999363 magnetization
augmentation part 385.8079170 magnetization
Broyden mixing:
rms(total) = 0.10155E+02 rms(broyden)= 0.10143E+02
rms(prec ) = 0.11233E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7280
0.7280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -779205.07746854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8878.23324192
PAW double counting = 167510.11408083 -166630.05411859
entropy T*S EENTRO = 0.07201837
eigenvalues EBANDS = -32140.97565511
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2118.62246975 eV
energy without entropy = -2118.69448812 energy(sigma->0) = -2118.64647587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3285
total energy-change (2. order) :-0.2895693E+02 (-0.1776196E+03)
number of electron 1828.9999107 magnetization
augmentation part 366.7127789 magnetization
Broyden mixing:
rms(total) = 0.85487E+01 rms(broyden)= 0.85404E+01
rms(prec ) = 0.12903E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5732
0.7314 0.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -779321.96435394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8860.79680349
PAW double counting = 177795.24321001 -176874.89018886
entropy T*S EENTRO = 0.28727656
eigenvalues EBANDS = -32076.11758309
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2147.57940447 eV
energy without entropy = -2147.86668103 energy(sigma->0) = -2147.67516332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) : 0.1517993E+02 (-0.6996735E+02)
number of electron 1828.9998970 magnetization
augmentation part 353.7010716 magnetization
Broyden mixing:
rms(total) = 0.59368E+01 rms(broyden)= 0.59287E+01
rms(prec ) = 0.62495E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6854
1.3183 0.4934 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -779752.29502974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8858.29416020
PAW double counting = 181213.62736152 -180265.77004633
entropy T*S EENTRO = 0.15354006
eigenvalues EBANDS = -31655.47489643
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2132.39947935 eV
energy without entropy = -2132.55301941 energy(sigma->0) = -2132.45065937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3267
total energy-change (2. order) : 0.5721124E+02 (-0.2159594E+02)
number of electron 1828.9999047 magnetization
augmentation part 353.6020254 magnetization
Broyden mixing:
rms(total) = 0.33640E+01 rms(broyden)= 0.33596E+01
rms(prec ) = 0.36435E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7699
1.6982 0.6357 0.4509 0.2946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -779554.29108951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8856.41907797
PAW double counting = 191200.43743847 -190207.25598167
entropy T*S EENTRO = 0.05699973
eigenvalues EBANDS = -31839.62011553
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2075.18823919 eV
energy without entropy = -2075.24523891 energy(sigma->0) = -2075.20723909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3294
total energy-change (2. order) : 0.6181568E+01 (-0.1402680E+02)
number of electron 1828.9999087 magnetization
augmentation part 353.6599911 magnetization
Broyden mixing:
rms(total) = 0.21314E+01 rms(broyden)= 0.21264E+01
rms(prec ) = 0.23089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8206
2.0508 0.8710 0.4520 0.4520 0.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780136.90169354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8855.97272216
PAW double counting = 198353.88147085 -197290.23576385
entropy T*S EENTRO = -0.02449339
eigenvalues EBANDS = -31320.76434455
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2069.00667097 eV
energy without entropy = -2068.98217758 energy(sigma->0) = -2068.99850650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3114
total energy-change (2. order) : 0.3179306E+01 (-0.3996455E+01)
number of electron 1828.9999073 magnetization
augmentation part 353.6027825 magnetization
Broyden mixing:
rms(total) = 0.15676E+01 rms(broyden)= 0.15658E+01
rms(prec ) = 0.17294E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8191
2.0099 1.1227 0.2810 0.5294 0.5294 0.4423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780172.32188794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8858.00340519
PAW double counting = 203348.97362572 -202196.91366647
entropy T*S EENTRO = -0.02723839
eigenvalues EBANDS = -31372.60703406
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.82736457 eV
energy without entropy = -2065.80012618 energy(sigma->0) = -2065.81828511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3159
total energy-change (2. order) : 0.1514199E+01 (-0.1981139E+01)
number of electron 1828.9999088 magnetization
augmentation part 352.0968813 magnetization
Broyden mixing:
rms(total) = 0.11612E+01 rms(broyden)= 0.11585E+01
rms(prec ) = 0.13315E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8070
1.9395 1.4130 0.5990 0.5990 0.2795 0.4096 0.4096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780241.86761178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8860.33524378
PAW double counting = 204137.63493314 -202932.35422191
entropy T*S EENTRO = -0.03786182
eigenvalues EBANDS = -31357.08907824
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.31316546 eV
energy without entropy = -2064.27530364 energy(sigma->0) = -2064.30054485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3105
total energy-change (2. order) : 0.1064728E+01 (-0.1269318E+01)
number of electron 1828.9999061 magnetization
augmentation part 351.5141161 magnetization
Broyden mixing:
rms(total) = 0.76484E+00 rms(broyden)= 0.76220E+00
rms(prec ) = 0.85957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8095
1.8379 1.8379 0.7583 0.4613 0.4613 0.4993 0.2802 0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780310.02065340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8862.66156872
PAW double counting = 204688.35159070 -203436.75868224
entropy T*S EENTRO = -0.08260125
eigenvalues EBANDS = -31336.46509163
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.24843774 eV
energy without entropy = -2063.16583649 energy(sigma->0) = -2063.22090399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3150
total energy-change (2. order) : 0.2445427E+00 (-0.4572823E+00)
number of electron 1828.9999092 magnetization
augmentation part 351.2733298 magnetization
Broyden mixing:
rms(total) = 0.10340E+01 rms(broyden)= 0.10309E+01
rms(prec ) = 0.11848E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7953
1.9996 1.9996 0.8625 0.4677 0.4677 0.4596 0.2796 0.3105 0.3105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780340.35524830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8864.69573524
PAW double counting = 205122.39280293 -203835.15184703
entropy T*S EENTRO = 0.00024638
eigenvalues EBANDS = -31343.65101561
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.00389502 eV
energy without entropy = -2063.00414141 energy(sigma->0) = -2063.00397715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) : 0.1976816E+00 (-0.1116850E+01)
number of electron 1828.9999038 magnetization
augmentation part 350.9671920 magnetization
Broyden mixing:
rms(total) = 0.63423E+00 rms(broyden)= 0.62918E+00
rms(prec ) = 0.72529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8036
2.2123 1.9626 1.0187 0.5630 0.5630 0.4755 0.3832 0.3832 0.2797 0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780420.41357592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8865.89560492
PAW double counting = 205301.84556861 -203994.53917457
entropy T*S EENTRO = -0.07577202
eigenvalues EBANDS = -31284.58429579
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.80621340 eV
energy without entropy = -2062.73044138 energy(sigma->0) = -2062.78095606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.3037452E+00 (-0.3085864E+00)
number of electron 1828.9999049 magnetization
augmentation part 351.1573386 magnetization
Broyden mixing:
rms(total) = 0.44952E+00 rms(broyden)= 0.44732E+00
rms(prec ) = 0.50689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7751
2.3830 1.8107 1.0339 0.5983 0.5983 0.4927 0.4927 0.2792 0.3183 0.3183
0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780495.91841389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8867.58567681
PAW double counting = 205889.59982571 -204558.98396553
entropy T*S EENTRO = -0.08994127
eigenvalues EBANDS = -31233.76108140
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.50246820 eV
energy without entropy = -2062.41252693 energy(sigma->0) = -2062.47248778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3060
total energy-change (2. order) : 0.2118064E+00 (-0.8701198E-01)
number of electron 1828.9999054 magnetization
augmentation part 351.1910316 magnetization
Broyden mixing:
rms(total) = 0.27852E+00 rms(broyden)= 0.27805E+00
rms(prec ) = 0.31575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7753
2.4083 1.9161 1.0734 0.6110 0.6110 0.5036 0.5036 0.4879 0.3571 0.3571
0.2784 0.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780505.61405832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.12940289
PAW double counting = 206019.31554497 -204684.26212646
entropy T*S EENTRO = -0.12427992
eigenvalues EBANDS = -31228.80057635
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.29066181 eV
energy without entropy = -2062.16638189 energy(sigma->0) = -2062.24923517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) : 0.8899252E-01 (-0.3586487E-01)
number of electron 1828.9999053 magnetization
augmentation part 351.1581984 magnetization
Broyden mixing:
rms(total) = 0.20959E+00 rms(broyden)= 0.20933E+00
rms(prec ) = 0.23804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7719
2.4076 2.0045 1.1895 0.6831 0.6831 0.5391 0.5391 0.4562 0.3665 0.3665
0.2748 0.3267 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780533.01971386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.60452651
PAW double counting = 206065.96777001 -204724.81731750
entropy T*S EENTRO = -0.13050013
eigenvalues EBANDS = -31207.87186570
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.20166929 eV
energy without entropy = -2062.07116916 energy(sigma->0) = -2062.15816925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3087
total energy-change (2. order) : 0.4412397E-01 (-0.1489959E-01)
number of electron 1828.9999055 magnetization
augmentation part 351.1348186 magnetization
Broyden mixing:
rms(total) = 0.18170E+00 rms(broyden)= 0.18145E+00
rms(prec ) = 0.20536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7688
2.3154 2.3154 1.1164 0.8246 0.8246 0.5345 0.5345 0.4347 0.4347 0.3174
0.3174 0.2807 0.3174 0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780549.14048309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.84468550
PAW double counting = 206073.46518615 -204729.07041658
entropy T*S EENTRO = -0.11181737
eigenvalues EBANDS = -31195.21013130
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.15754532 eV
energy without entropy = -2062.04572795 energy(sigma->0) = -2062.12027286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) : 0.2765521E-01 (-0.7977939E-02)
number of electron 1828.9999057 magnetization
augmentation part 351.1027289 magnetization
Broyden mixing:
rms(total) = 0.10354E+00 rms(broyden)= 0.10308E+00
rms(prec ) = 0.12045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7935
2.4692 2.4692 0.9741 0.9741 0.7931 0.6928 0.6928 0.4731 0.4731 0.4735
0.3412 0.3412 0.2794 0.1966 0.2593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780566.67294113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.02814709
PAW double counting = 206043.67255407 -204696.23228280
entropy T*S EENTRO = -0.12312362
eigenvalues EBANDS = -31180.86767508
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.12989011 eV
energy without entropy = -2062.00676649 energy(sigma->0) = -2062.08884890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3105
total energy-change (2. order) :-0.4552774E-02 (-0.1021282E-01)
number of electron 1828.9999061 magnetization
augmentation part 351.1115994 magnetization
Broyden mixing:
rms(total) = 0.14646E+00 rms(broyden)= 0.14557E+00
rms(prec ) = 0.16557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7979
2.5318 2.5318 1.1933 1.1933 0.8061 0.6933 0.6933 0.4776 0.4776 0.4625
0.3497 0.3497 0.2768 0.3247 0.1970 0.2073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780597.35356123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.25428984
PAW double counting = 206041.77118413 -204690.35369844
entropy T*S EENTRO = -0.13404603
eigenvalues EBANDS = -31154.38404251
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.13444288 eV
energy without entropy = -2062.00039685 energy(sigma->0) = -2062.08976087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3123
total energy-change (2. order) : 0.7358969E-02 (-0.1027684E-01)
number of electron 1828.9999058 magnetization
augmentation part 351.0794515 magnetization
Broyden mixing:
rms(total) = 0.74020E-01 rms(broyden)= 0.73092E-01
rms(prec ) = 0.86573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8015
2.5780 2.5780 1.3424 1.3424 0.8064 0.8064 0.5596 0.5596 0.5386 0.4261
0.4261 0.3427 0.3427 0.2774 0.3054 0.1969 0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780619.15977265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.29537460
PAW double counting = 206036.77436253 -204684.48793476
entropy T*S EENTRO = -0.12868349
eigenvalues EBANDS = -31133.48586150
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.12708391 eV
energy without entropy = -2061.99840042 energy(sigma->0) = -2062.08418941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3042
total energy-change (2. order) : 0.1926633E-03 (-0.3640678E-02)
number of electron 1828.9999061 magnetization
augmentation part 351.1013500 magnetization
Broyden mixing:
rms(total) = 0.50294E-01 rms(broyden)= 0.49946E-01
rms(prec ) = 0.60507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8021
2.6333 2.5209 1.7112 1.1374 0.9273 0.9273 0.5976 0.5976 0.5255 0.4588
0.4588 0.3389 0.3389 0.2775 0.2981 0.2981 0.1957 0.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780646.48578524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.36831065
PAW double counting = 206052.76538394 -204699.46834091
entropy T*S EENTRO = -0.13040601
eigenvalues EBANDS = -31107.24148505
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.12689125 eV
energy without entropy = -2061.99648524 energy(sigma->0) = -2062.08342258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3249
total energy-change (2. order) :-0.8595434E-03 (-0.1620335E-02)
number of electron 1828.9999060 magnetization
augmentation part 351.0918572 magnetization
Broyden mixing:
rms(total) = 0.40787E-01 rms(broyden)= 0.40545E-01
rms(prec ) = 0.49644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7857
2.6770 2.0740 2.0740 1.0839 1.0839 0.9130 0.6513 0.6513 0.4917 0.4917
0.4248 0.4248 0.3317 0.3317 0.2826 0.2826 0.2668 0.1973 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780660.50817658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.39676057
PAW double counting = 206051.45097844 -204698.31541922
entropy T*S EENTRO = -0.12945130
eigenvalues EBANDS = -31093.08787407
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.12775079 eV
energy without entropy = -2061.99829949 energy(sigma->0) = -2062.08460036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3123
total energy-change (2. order) : 0.1080823E-04 (-0.4647767E-03)
number of electron 1828.9999060 magnetization
augmentation part 351.0827536 magnetization
Broyden mixing:
rms(total) = 0.23837E-01 rms(broyden)= 0.23773E-01
rms(prec ) = 0.30753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7884
2.6674 2.0670 2.0670 1.2204 1.2204 0.8977 0.6805 0.6805 0.5276 0.5276
0.4887 0.4214 0.4214 0.3344 0.3344 0.2752 0.2726 0.2726 0.1967 0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780670.68589679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.39503641
PAW double counting = 206055.62396557 -204702.69414012
entropy T*S EENTRO = -0.13262031
eigenvalues EBANDS = -31082.69951610
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.12773998 eV
energy without entropy = -2061.99511967 energy(sigma->0) = -2062.08353321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2970
total energy-change (2. order) :-0.2478506E-02 (-0.3564938E-03)
number of electron 1828.9999061 magnetization
augmentation part 351.0712546 magnetization
Broyden mixing:
rms(total) = 0.30534E-01 rms(broyden)= 0.30488E-01
rms(prec ) = 0.37962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8050
2.7297 2.2015 2.2015 1.3300 1.3300 0.8071 0.8071 0.6646 0.6646 0.5070
0.5070 0.4435 0.4435 0.3920 0.3370 0.3370 0.2758 0.2670 0.2670 0.1970
0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780686.92587299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.42903992
PAW double counting = 206051.97977571 -204699.02100768
entropy T*S EENTRO = -0.13127736
eigenvalues EBANDS = -31066.52630746
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.13021849 eV
energy without entropy = -2061.99894113 energy(sigma->0) = -2062.08645937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2970
total energy-change (2. order) :-0.3419008E-02 (-0.5573212E-03)
number of electron 1828.9999059 magnetization
augmentation part 351.0588823 magnetization
Broyden mixing:
rms(total) = 0.18183E-01 rms(broyden)= 0.17930E-01
rms(prec ) = 0.23670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8285
2.9290 2.2747 2.2747 1.4060 1.4060 1.2314 0.7219 0.7219 0.6007 0.5574
0.5574 0.4617 0.4617 0.3702 0.3702 0.3428 0.3428 0.2761 0.2645 0.2645
0.1970 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780713.65865412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.46533005
PAW double counting = 206052.07704199 -204699.05612612
entropy T*S EENTRO = -0.13025696
eigenvalues EBANDS = -31039.89640371
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.13363750 eV
energy without entropy = -2062.00338054 energy(sigma->0) = -2062.09021851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2898
total energy-change (2. order) :-0.3246362E-02 (-0.2356503E-03)
number of electron 1828.9999060 magnetization
augmentation part 351.0632439 magnetization
Broyden mixing:
rms(total) = 0.11991E-01 rms(broyden)= 0.11938E-01
rms(prec ) = 0.16360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8314
2.9130 2.4779 2.4779 1.4292 1.4292 1.2409 0.7377 0.7377 0.5621 0.5621
0.5410 0.5410 0.4563 0.4563 0.3421 0.3421 0.3396 0.3396 0.2758 0.2644
0.2644 0.1946 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780734.23457112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.51109783
PAW double counting = 206046.60697754 -204693.40133034
entropy T*S EENTRO = -0.13091338
eigenvalues EBANDS = -31019.55357575
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.13688386 eV
energy without entropy = -2062.00597048 energy(sigma->0) = -2062.09324607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2826
total energy-change (2. order) :-0.2793315E-02 (-0.1800872E-03)
number of electron 1828.9999059 magnetization
augmentation part 351.0621652 magnetization
Broyden mixing:
rms(total) = 0.19631E-01 rms(broyden)= 0.19565E-01
rms(prec ) = 0.23694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8428
3.2467 2.3712 2.3712 1.6131 1.6131 1.0369 0.8340 0.8340 0.6827 0.6827
0.5274 0.5274 0.4955 0.4369 0.4369 0.3387 0.3387 0.3609 0.2909 0.2751
0.2606 0.2606 0.1970 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780749.56014864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.51458713
PAW double counting = 206045.89741967 -204692.92432531
entropy T*S EENTRO = -0.13042169
eigenvalues EBANDS = -31004.00221970
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.13967717 eV
energy without entropy = -2062.00925549 energy(sigma->0) = -2062.09620328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2844
total energy-change (2. order) :-0.2233382E-02 (-0.1937879E-03)
number of electron 1828.9999060 magnetization
augmentation part 351.0677741 magnetization
Broyden mixing:
rms(total) = 0.11194E-01 rms(broyden)= 0.11025E-01
rms(prec ) = 0.13441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8837
3.7439 2.8047 2.0401 2.0401 1.3897 1.3897 1.1315 0.7344 0.7344 0.5867
0.5867 0.5551 0.4953 0.4953 0.4315 0.4315 0.3375 0.3375 0.3579 0.2856
0.2748 0.2586 0.2586 0.1970 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780761.20230558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.52908324
PAW double counting = 206040.36283494 -204687.41636705
entropy T*S EENTRO = -0.13224648
eigenvalues EBANDS = -30992.34834097
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.14191056 eV
energy without entropy = -2062.00966407 energy(sigma->0) = -2062.09782839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2592
total energy-change (2. order) :-0.2725271E-02 (-0.5758663E-04)
number of electron 1828.9999060 magnetization
augmentation part 351.0641633 magnetization
Broyden mixing:
rms(total) = 0.51092E-02 rms(broyden)= 0.50918E-02
rms(prec ) = 0.63480E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9251
4.6927 2.7803 2.2350 2.2350 1.4259 1.4259 1.0023 0.8035 0.7255 0.7255
0.5883 0.5883 0.4876 0.4876 0.4979 0.4256 0.4256 0.3378 0.3378 0.3563
0.2846 0.2744 0.2588 0.2588 0.1970 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780774.88967402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.53035839
PAW double counting = 206035.46807098 -204682.66596538
entropy T*S EENTRO = -0.13184983
eigenvalues EBANDS = -30978.52100733
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.14463583 eV
energy without entropy = -2062.01278599 energy(sigma->0) = -2062.10068588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2493
total energy-change (2. order) :-0.1305222E-02 (-0.2294171E-04)
number of electron 1828.9999060 magnetization
augmentation part 351.0656477 magnetization
Broyden mixing:
rms(total) = 0.25215E-02 rms(broyden)= 0.24961E-02
rms(prec ) = 0.33340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9649
5.5867 2.8603 2.3215 2.3215 1.4794 1.4794 0.9847 0.9847 0.7197 0.7197
0.6384 0.5742 0.5742 0.5291 0.4806 0.4806 0.4115 0.4115 0.3376 0.3376
0.3499 0.2850 0.2745 0.2588 0.2588 0.1970 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780781.75548537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.53398171
PAW double counting = 206034.79141173 -204681.99717427
entropy T*S EENTRO = -0.13177882
eigenvalues EBANDS = -30971.65232738
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.14594105 eV
energy without entropy = -2062.01416223 energy(sigma->0) = -2062.10201477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2358
total energy-change (2. order) :-0.9313344E-03 (-0.1201899E-04)
number of electron 1828.9999060 magnetization
augmentation part 351.0651538 magnetization
Broyden mixing:
rms(total) = 0.42004E-02 rms(broyden)= 0.41815E-02
rms(prec ) = 0.48132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9955
6.4462 2.8581 2.3214 2.3214 1.5440 1.5440 0.9834 0.9834 0.9832 0.7178
0.7178 0.5900 0.5900 0.4918 0.4918 0.5050 0.4281 0.4281 0.4330 0.3377
0.3377 0.3527 0.2849 0.2745 0.2587 0.2587 0.1970 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780785.68826687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.53036741
PAW double counting = 206034.46762210 -204681.74480494
entropy T*S EENTRO = -0.13127411
eigenvalues EBANDS = -30967.64594734
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.14687238 eV
energy without entropy = -2062.01559827 energy(sigma->0) = -2062.10311435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1989
total energy-change (2. order) :-0.6468913E-03 (-0.3842574E-05)
number of electron 1828.9999060 magnetization
augmentation part 351.0654311 magnetization
Broyden mixing:
rms(total) = 0.29028E-02 rms(broyden)= 0.29014E-02
rms(prec ) = 0.33844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0102
6.9351 2.8893 2.2792 2.2792 1.5794 1.5794 1.2009 0.9922 0.9922 0.7119
0.7119 0.6815 0.5822 0.5822 0.4857 0.4857 0.4974 0.4974 0.4191 0.4191
0.3376 0.3376 0.3516 0.2851 0.2745 0.2588 0.2588 0.1970 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780787.84137144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.52886687
PAW double counting = 206035.28888849 -204682.58693625
entropy T*S EENTRO = -0.13133121
eigenvalues EBANDS = -30965.47106710
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.14751927 eV
energy without entropy = -2062.01618806 energy(sigma->0) = -2062.10374220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1818
total energy-change (2. order) :-0.5315361E-03 (-0.2520770E-05)
number of electron 1828.9999060 magnetization
augmentation part 351.0659430 magnetization
Broyden mixing:
rms(total) = 0.11097E-02 rms(broyden)= 0.10999E-02
rms(prec ) = 0.14394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0392
7.3536 2.9964 2.2948 2.2948 2.0054 1.3574 1.3574 1.1183 1.1183 0.7212
0.7212 0.7202 0.7202 0.5792 0.5792 0.4837 0.4837 0.4854 0.4242 0.4242
0.4408 0.3376 0.3376 0.3527 0.1970 0.1946 0.2588 0.2588 0.2850 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780788.65060344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.52704811
PAW double counting = 206035.77807418 -204683.09939265
entropy T*S EENTRO = -0.13146107
eigenvalues EBANDS = -30964.63714731
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.14805081 eV
energy without entropy = -2062.01658975 energy(sigma->0) = -2062.10423046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) :-0.5392813E-03 (-0.2829098E-05)
number of electron 1828.9999060 magnetization
augmentation part 351.0659909 magnetization
Broyden mixing:
rms(total) = 0.11546E-02 rms(broyden)= 0.11451E-02
rms(prec ) = 0.13891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0676
7.7133 3.1315 2.6736 2.2927 2.2927 1.4561 1.4561 1.1418 0.8677 0.8677
0.7128 0.7128 0.7556 0.5770 0.5770 0.5700 0.5700 0.4838 0.4838 0.4218
0.4218 0.4176 0.3376 0.3376 0.3531 0.1970 0.1946 0.2588 0.2588 0.2850
0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780789.04982523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.52525106
PAW double counting = 206035.76193085 -204683.09206759
entropy T*S EENTRO = -0.13146200
eigenvalues EBANDS = -30964.22784856
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.14859009 eV
energy without entropy = -2062.01712809 energy(sigma->0) = -2062.10476942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.3086895E-03 (-0.1300573E-05)
number of electron 1828.9999060 magnetization
augmentation part 351.0663167 magnetization
Broyden mixing:
rms(total) = 0.12933E-02 rms(broyden)= 0.12919E-02
rms(prec ) = 0.14751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0855
7.9191 3.5034 2.7664 2.3091 2.3091 1.5037 1.5037 1.0541 1.0541 0.9159
0.9159 0.7180 0.7180 0.5852 0.5852 0.5854 0.5854 0.4837 0.4837 0.4746
0.4227 0.4227 0.4216 0.3376 0.3376 0.3531 0.1970 0.1946 0.2850 0.2745
0.2588 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780789.16632181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.52474242
PAW double counting = 206036.14631693 -204683.46658334
entropy T*S EENTRO = -0.13153269
eigenvalues EBANDS = -30964.12095166
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.14889878 eV
energy without entropy = -2062.01736610 energy(sigma->0) = -2062.10505455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1629
total energy-change (2. order) :-0.1414437E-03 (-0.8799006E-06)
number of electron 1828.9999060 magnetization
augmentation part 351.0661416 magnetization
Broyden mixing:
rms(total) = 0.35691E-03 rms(broyden)= 0.34822E-03
rms(prec ) = 0.43707E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1079
8.1297 3.9218 2.8624 2.3081 2.3081 1.5210 1.5210 1.1327 1.1327 1.0106
0.9006 0.9006 0.7143 0.7143 0.5824 0.5824 0.5337 0.5337 0.5299 0.4849
0.4849 0.4211 0.4211 0.4127 0.3376 0.3376 0.3533 0.1970 0.1946 0.2850
0.2745 0.2588 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780789.18361434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.52434965
PAW double counting = 206036.17448271 -204683.49284514
entropy T*S EENTRO = -0.13142743
eigenvalues EBANDS = -30964.10541703
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.14904023 eV
energy without entropy = -2062.01761279 energy(sigma->0) = -2062.10523108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1611
total energy-change (2. order) :-0.8682965E-04 (-0.6096789E-06)
number of electron 1828.9999060 magnetization
augmentation part 351.0661306 magnetization
Broyden mixing:
rms(total) = 0.32780E-03 rms(broyden)= 0.32511E-03
rms(prec ) = 0.38924E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1289
8.2618 4.4489 2.8817 2.3228 2.3228 1.7401 1.4195 1.4195 1.0848 1.0848
0.9357 0.9357 0.7187 0.7187 0.5843 0.5843 0.5831 0.5831 0.4840 0.4840
0.5151 0.5151 0.4213 0.4213 0.4131 0.3376 0.3376 0.3532 0.1970 0.1946
0.2850 0.2745 0.2588 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780789.18416889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.52413689
PAW double counting = 206036.23791064 -204683.54820818
entropy T*S EENTRO = -0.13140699
eigenvalues EBANDS = -30964.11282189
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.14912705 eV
energy without entropy = -2062.01772006 energy(sigma->0) = -2062.10532472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1611
total energy-change (2. order) :-0.4063899E-04 (-0.3460231E-06)
number of electron 1828.9999060 magnetization
augmentation part 351.0659973 magnetization
Broyden mixing:
rms(total) = 0.27357E-03 rms(broyden)= 0.27331E-03
rms(prec ) = 0.32741E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
8.4212 4.8915 2.9402 2.3846 2.3846 1.9086 1.4623 1.4623 1.0004 1.0004
1.0416 1.0416 0.7178 0.7178 0.7027 0.7027 0.5823 0.5823 0.4847 0.4847
0.5145 0.5145 0.5140 0.4212 0.4212 0.4134 0.3376 0.3376 0.3532 0.1970
0.1946 0.2850 0.2745 0.2588 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780789.16776503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.52387189
PAW double counting = 206036.21830432 -204683.52407701
entropy T*S EENTRO = -0.13139838
eigenvalues EBANDS = -30964.13353484
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.14916769 eV
energy without entropy = -2062.01776932 energy(sigma->0) = -2062.10536823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1539
total energy-change (2. order) :-0.2007690E-04 (-0.2382025E-06)
number of electron 1828.9999060 magnetization
augmentation part 351.0659578 magnetization
Broyden mixing:
rms(total) = 0.11501E-03 rms(broyden)= 0.11335E-03
rms(prec ) = 0.14917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1582
8.4724 5.1425 2.9534 2.4647 2.4647 1.8230 1.4915 1.4915 1.2428 1.0736
1.0736 0.9006 0.9006 0.7160 0.7160 0.7411 0.5836 0.5836 0.5632 0.5632
0.4843 0.4843 0.5056 0.5056 0.4212 0.4212 0.4132 0.3376 0.3376 0.3532
0.1970 0.1946 0.2850 0.2588 0.2588 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780789.16168878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.52367624
PAW double counting = 206036.26691194 -204683.56752463
entropy T*S EENTRO = -0.13141928
eigenvalues EBANDS = -30964.14457463
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.14918777 eV
energy without entropy = -2062.01776849 energy(sigma->0) = -2062.10538134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1503
total energy-change (2. order) :-0.1058064E-04 (-0.1515217E-06)
number of electron 1828.9999060 magnetization
augmentation part 351.0659214 magnetization
Broyden mixing:
rms(total) = 0.75724E-04 rms(broyden)= 0.75564E-04
rms(prec ) = 0.10532E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1769
8.5355 5.4896 2.8296 2.4820 2.4820 2.1219 1.4883 1.4883 1.4238 1.1145
1.1145 1.0517 1.0517 0.7168 0.7168 0.7313 0.7313 0.5833 0.5833 0.5455
0.5455 0.4844 0.4844 0.4982 0.4982 0.4212 0.4212 0.4133 0.3376 0.3376
0.3532 0.1970 0.1946 0.2588 0.2588 0.2850 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780789.16434421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.52354361
PAW double counting = 206036.29111965 -204683.59077095
entropy T*S EENTRO = -0.13142265
eigenvalues EBANDS = -30964.14275516
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.14919835 eV
energy without entropy = -2062.01777570 energy(sigma->0) = -2062.10539080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1494
total energy-change (2. order) :-0.7797877E-05 (-0.1250663E-06)
number of electron 1828.9999060 magnetization
augmentation part 351.0659214 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 613873.61440753
-Hartree energ DENC = -780789.17127719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.52353108
PAW double counting = 206036.23643578 -204683.53629917
entropy T*S EENTRO = -0.13142236
eigenvalues EBANDS = -30964.13560566
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.14920615 eV
energy without entropy = -2062.01778379 energy(sigma->0) = -2062.10539870
--------------------------------------------------------------------------------------------------------
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 -80.7857 2 -81.4905 3 -81.3342 4 -81.2190 5 -81.4942
6 -81.4865 7 -81.8422 8 -80.8477 9 -80.7712 10 -81.4888
11 -81.3002 12 -81.1983 13 -81.4894 14 -81.4362 15 -81.8430
16 -80.9355 17 -80.8156 18 -81.4855 19 -81.2856 20 -81.2026
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
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Alpha Z 3731.87036 3731.87036 3731.87036
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-.390E+02 0.391E+02 -.105E+03 0.429E+02 -.437E+02 0.106E+03 -.343E+01 0.426E+01 -.149E+01 0.340E-04 -.191E-04 -.182E-03
-.343E+02 -.596E+02 -.106E+03 0.376E+02 0.648E+02 0.105E+03 -.282E+01 -.491E+01 0.482E+00 0.322E-04 0.528E-04 -.177E-03
0.311E+02 -.111E+02 -.911E+02 -.345E+02 0.117E+02 0.950E+02 0.332E+01 -.551E+00 -.404E+01 -.101E-04 0.263E-04 -.187E-03
0.521E+02 -.207E+02 -.197E+03 -.555E+02 0.210E+02 0.200E+03 0.376E+01 -.512E+00 -.351E+01 -.463E-04 0.554E-04 -.121E-03
-.138E+02 -.681E+02 -.205E+03 0.168E+02 0.737E+02 0.204E+03 -.256E+01 -.515E+01 0.442E+00 -.253E-04 0.475E-04 -.702E-04
0.374E+02 -.924E+01 -.213E+03 -.403E+02 0.832E+01 0.207E+03 0.274E+01 0.874E+00 0.494E+01 -.225E-04 0.170E-04 -.361E-04
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0.559E+02 -.422E+02 -.366E+03 -.615E+02 0.469E+02 0.368E+03 0.579E+01 -.486E+01 -.257E+01 -.285E-05 -.157E-04 0.642E-04
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-----------------------------------------------------------------------------------------------
-.125E+03 0.141E+03 0.382E+03 -.360E-11 0.387E-12 0.157E-10 0.125E+03 -.141E+03 -.382E+03 -.790E-03 0.110E-03 0.596E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.82177 2.25911 14.39459 -0.002370 -0.002990 0.007671
2.36486 4.61092 6.73887 0.001187 0.004344 -2.177638
0.08795 2.31275 11.29988 0.008761 0.001167 -0.008961
2.36486 4.61092 9.68086 -0.008247 -0.023226 0.589832
0.05897 2.30503 8.20986 -0.030688 0.007777 1.542430
2.38184 4.64906 12.66556 0.008839 0.003440 -0.020144
0.05897 2.30503 5.26787 0.003079 -0.014018 3.251932
2.25372 4.43726 15.61132 0.027009 0.001895 -0.052861
0.06467 6.94298 14.42502 -0.011339 -0.002533 0.035241
2.36486 9.22270 6.73887 0.013665 0.004912 -2.167437
0.08194 6.95428 11.31396 0.007753 -0.004638 -0.008500
2.36486 9.22270 9.68086 -0.078832 -0.143453 0.567359
0.05897 6.91681 8.20986 -0.003907 -0.051438 1.599157
2.42794 9.30050 12.66756 0.009814 0.001513 -0.035411
0.05897 6.91681 5.26787 -0.001915 -0.009271 3.254305
2.24495 9.18050 15.59525 0.017950 0.024198 -0.090305
0.04640 11.59064 14.45019 0.051966 0.048594 0.029232
2.36486 13.83448 6.73887 0.004096 0.002714 -2.145138
0.04215 11.51552 11.32150 0.006812 -0.003544 -0.006363
2.36486 13.83448 9.68086 -0.007445 -0.094952 0.609710
0.05897 11.52859 8.20986 0.024178 0.018396 1.639149
2.39501 0.02124 12.63172 0.007423 0.010222 -0.019229
0.05897 11.52859 5.26787 0.011765 0.016217 3.258841
2.24548 13.79275 15.61381 -0.010929 0.008034 0.014971
4.64370 2.24359 14.47369 0.003588 -0.011288 0.004508
6.97664 4.61092 6.73887 0.011574 0.014235 -2.168306
4.69105 2.34045 11.33695 0.002670 0.004168 -0.012259
6.97664 4.61092 9.68086 -0.125965 -0.021551 0.660087
4.67075 2.30503 8.20986 -0.029402 -0.062990 1.699986
7.01881 4.65114 12.68344 0.008527 0.007678 -0.024253
4.67075 2.30503 5.26787 -0.018853 -0.019013 3.255684
6.81583 4.51004 15.63206 -0.003047 -0.019881 -0.014791
4.61653 6.89822 14.48226 0.014966 0.015516 0.010438
6.97664 9.22270 6.73887 0.009050 -0.010733 -2.159915
4.67889 6.92946 11.33879 0.008745 0.012528 -0.005280
6.97664 9.22270 9.68086 0.028737 -0.075168 0.600450
4.67075 6.91681 8.20986 -0.006665 -0.003654 1.707467
6.98779 9.23424 12.65718 0.010477 0.007476 0.006454
4.67075 6.91681 5.26787 -0.008612 -0.004352 3.274112
6.82992 9.09951 15.61947 -0.142186 -0.096504 0.031611
4.69483 11.57494 14.40946 -0.025501 0.037140 0.003184
6.97664 13.83448 6.73887 0.005912 0.000282 -2.169519
4.68920 11.53952 11.29969 0.000658 -0.001921 -0.003184
6.97664 13.83448 9.68086 0.094428 0.123899 0.584334
4.67075 11.52859 8.20986 -0.051515 -0.004714 1.531025
6.95691 13.81284 12.68139 -0.025717 -0.004572 -0.015766
4.67075 11.52859 5.26787 -0.010671 0.009167 3.268482
7.10980 0.15742 15.62902 0.011037 0.004535 -0.001961
9.35635 2.37953 14.43564 -0.002857 0.003097 0.008784
11.58842 4.61092 6.73887 -0.006574 0.009336 -2.156216
9.25616 2.28230 11.31568 -0.002255 0.004407 -0.004091
11.58842 4.61092 9.68086 0.078368 0.024403 0.460286
9.28253 2.30503 8.20986 0.018646 -0.000885 1.613156
11.59952 4.60769 12.60510 -0.011017 0.005590 -0.001422
9.28253 2.30503 5.26787 0.010314 -0.000366 3.248319
11.66660 4.73887 15.57899 -0.005167 0.013188 -0.004201
9.28018 6.92561 14.42010 -0.057593 0.069506 0.112521
11.58842 9.22270 6.73887 -0.013331 -0.010753 -2.164630
9.29697 6.91870 11.30920 -0.008681 -0.015855 0.012482
11.58842 9.22270 9.68086 0.066583 0.135589 0.767970
9.28253 6.91681 8.20986 -0.009461 0.007177 1.563519
11.55527 9.19970 12.70467 -0.062718 -0.054590 -0.178771
9.28253 6.91681 5.26787 0.005032 0.001791 3.261260
11.67872 9.35894 15.67575 0.144995 0.196699 -0.361667
9.19273 11.48030 14.47845 -0.045024 -0.022512 0.037354
11.58842 13.83448 6.73887 -0.000164 -0.000256 -2.174951
9.29808 11.53571 11.33256 -0.003705 -0.005768 -0.015401
11.58842 13.83448 9.68086 -0.048487 -0.068165 0.563854
9.28253 11.52859 8.20986 -0.009906 0.026251 1.678957
11.59843 0.02372 12.65191 0.001098 0.002598 -0.028247
9.28253 11.52859 5.26787 0.004836 0.012038 3.257688
11.42113 13.72176 15.62072 -0.013935 0.002150 0.010712
1.38331 3.69308 14.14632 -0.011878 -0.006764 -0.012325
3.66584 3.30993 6.73887 2.278227 -2.281199 -0.930084
1.06388 1.30012 6.73887 -2.279522 2.282357 -0.917497
3.24892 0.91023 14.17025 -0.001441 -0.004413 -0.004214
1.45060 3.69764 11.18782 0.006889 -0.000805 0.003148
3.66584 3.30993 9.68086 1.892876 -1.883067 -0.292124
1.06388 1.30012 9.68086 -1.988919 1.995176 -0.305650
3.28485 0.92051 11.17673 -0.006053 -0.001415 0.008538
1.35995 3.60601 8.20986 1.726296 1.736188 -0.138834
3.74109 3.21770 12.67214 -0.000625 0.001298 -0.006814
0.96815 1.38404 12.63639 -0.007112 -0.002031 0.003619
3.36977 1.00404 8.20986 -1.719593 -1.708780 -0.183904
1.35995 3.60601 5.26787 -0.358098 -0.346574 -0.244823
3.71135 3.28237 15.64301 0.012379 -0.006091 -0.006773
1.03964 1.38919 15.59403 -0.005693 -0.003198 0.011065
3.36977 1.00404 5.26787 0.366883 0.365973 -0.252672
1.40600 8.37801 14.14795 -0.025371 -0.000355 -0.032821
3.66584 7.92171 6.73887 2.276745 -2.279458 -0.929406
1.06388 5.91190 6.73887 -2.275385 2.282436 -0.917660
3.24715 5.49953 14.19878 0.019358 0.006679 -0.004573
1.46160 8.32259 11.18158 0.006496 0.003940 0.002147
3.66584 7.92171 9.68086 1.912094 -1.906039 -0.295382
1.06388 5.91190 9.68086 -1.878743 1.943856 -0.337228
3.27434 5.52080 11.18985 -0.000951 -0.000164 0.010960
1.35995 8.21779 8.20986 1.734362 1.739441 -0.144062
3.73876 7.82543 12.66828 -0.011930 0.000193 -0.004650
0.98646 6.02124 12.64506 -0.005615 0.002825 0.010775
3.36977 5.61582 8.20986 -1.740678 -1.734467 -0.148595
1.35995 8.21779 5.26787 -0.357090 -0.360449 -0.250627
3.71501 7.94505 15.63292 0.020855 -0.013186 0.033434
1.15539 6.07649 15.56243 -0.018379 0.010722 -0.007934
3.36977 5.61582 5.26787 0.360896 0.365639 -0.251188
1.43932 12.94022 14.12525 -0.003676 -0.000529 -0.003124
3.66584 12.53349 6.73887 2.286022 -2.279868 -0.918508
1.06388 10.52368 6.73887 -2.277889 2.287737 -0.922481
3.29895 10.14341 14.16094 0.005499 0.011977 -0.013369
1.45247 12.92831 11.18155 0.005708 0.001179 0.007941
3.66584 12.53349 9.68086 1.987720 -1.931698 -0.324051
1.06388 10.52368 9.68086 -1.916171 1.965318 -0.325952
3.29007 10.14988 11.17613 -0.006380 0.002222 0.008568
1.35995 12.82957 8.20986 1.721833 1.723806 -0.162723
3.76894 12.45440 12.64116 -0.006223 -0.003263 0.005509
0.98819 10.63036 12.64403 -0.015036 -0.001550 0.010045
3.36977 10.22760 8.20986 -1.699011 -1.708380 -0.184043
1.35995 12.82957 5.26787 -0.364962 -0.367252 -0.250949
3.76744 12.57609 15.56433 0.009087 -0.029742 0.008876
1.14163 10.70796 15.59541 -0.042003 0.033551 -0.022847
3.36977 10.22760 5.26787 0.363035 0.351222 -0.259474
6.05525 3.64332 14.17778 -0.001870 -0.005497 -0.012381
8.27762 3.30993 6.73887 2.274263 -2.290184 -0.915770
5.67566 1.30012 6.73887 -2.286278 2.279821 -0.928736
7.92988 0.96519 14.18432 0.007076 0.002557 -0.006244
6.05751 3.69721 11.17969 0.006363 0.000887 0.002060
8.27762 3.30993 9.68086 1.946800 -1.904452 -0.304941
5.67566 1.30012 9.68086 -1.917368 1.899444 -0.320454
7.90025 0.92261 11.16837 -0.005718 -0.007518 0.000919
5.97173 3.60601 8.20986 1.755112 1.755316 -0.151331
8.38327 3.24121 12.64904 0.004982 -0.004093 0.009670
5.58860 1.39559 12.66681 -0.002608 0.007038 -0.003689
7.98155 1.00404 8.20986 -1.715752 -1.722375 -0.173617
5.97173 3.60601 5.26787 -0.348070 -0.345307 -0.247090
8.46472 3.47529 15.54561 0.003166 -0.007704 0.001208
5.54529 1.20538 15.64816 -0.002907 -0.000874 -0.005212
7.98155 1.00404 5.26787 0.361853 0.355694 -0.245607
6.02145 8.27461 14.15044 -0.072908 -0.060007 -0.167742
8.27762 7.92171 6.73887 2.280517 -2.282254 -0.917773
5.67566 5.91190 6.73887 -2.287973 2.275398 -0.929256
7.84839 5.54203 14.15097 -0.012368 -0.012657 0.007333
6.05524 8.29585 11.17907 -0.005584 -0.000801 -0.001884
8.27762 7.92171 9.68086 1.941750 -1.937934 -0.301877
5.67566 5.91190 9.68086 -1.907063 1.886903 -0.301063
7.88676 5.52595 11.19183 0.001628 0.002190 0.007918
5.97173 8.21779 8.20986 1.738433 1.731587 -0.156461
8.36586 7.82065 12.65304 0.005726 -0.002911 -0.005414
5.56231 5.98053 12.66848 -0.003760 -0.001804 -0.006121
7.98155 5.61582 8.20986 -1.719061 -1.721788 -0.154775
5.97173 8.21779 5.26787 -0.356016 -0.364050 -0.259847
8.39510 7.97200 15.59557 0.030797 -0.010162 -0.038817
5.66662 5.98704 15.66699 -0.002089 -0.014679 -0.001132
7.98155 5.61582 5.26787 0.362679 0.362193 -0.251617
6.09079 12.94873 14.10576 -0.003443 -0.005071 -0.007472
8.27762 12.53349 6.73887 2.279791 -2.277883 -0.923243
5.67566 10.52368 6.73887 -2.289713 2.289857 -0.917185
7.84418 10.09203 14.16237 0.103704 0.083276 -0.125987
6.07036 12.93021 11.18853 -0.001948 0.001883 0.002646
8.27762 12.53349 9.68086 1.889362 -1.960032 -0.302842
5.67566 10.52368 9.68086 -1.941473 1.989380 -0.287581
7.88607 10.12649 11.18886 0.001031 0.006009 -0.005696
5.97173 12.82957 8.20986 1.731718 1.721143 -0.161368
8.36258 12.43507 12.66462 0.016606 -0.000702 0.006684
5.59102 10.61008 12.62772 -0.004362 0.005765 -0.000728
7.98155 10.22760 8.20986 -1.738876 -1.752854 -0.143134
5.97173 12.82957 5.26787 -0.352823 -0.363468 -0.251037
8.16603 12.39768 15.62837 0.024835 0.000325 -0.017318
5.73324 10.65519 15.57748 -0.032239 -0.040332 0.079169
7.98155 10.22760 5.26787 0.365119 0.351550 -0.254393
10.72618 3.74310 14.13635 -0.001747 0.006811 0.008707
12.88940 3.30993 6.73887 2.295577 -2.294228 -0.914876
10.28744 1.30012 6.73887 -2.283860 2.277402 -0.920857
12.47626 0.86292 14.12489 0.000170 -0.000518 0.000991
10.68279 3.70308 11.18021 -0.000888 -0.001068 0.002776
12.88940 3.30993 9.68086 1.970572 -1.994036 -0.355112
10.28744 1.30012 9.68086 -1.906026 1.948928 -0.318414
12.49393 0.90066 11.19099 -0.000895 -0.003082 0.006842
10.58351 3.60601 8.20986 1.717322 1.729895 -0.165736
12.97341 3.20776 12.63321 0.002763 -0.005812 0.002843
10.20136 1.39855 12.65380 0.000489 -0.001844 -0.000293
12.59333 1.00404 8.20986 -1.735908 -1.725867 -0.150171
10.58351 3.60601 5.26787 -0.366515 -0.357311 -0.246643
12.76632 3.14268 15.54662 0.006587 -0.001720 0.004943
10.36276 1.45354 15.62436 -0.005267 0.006916 -0.003556
12.59333 1.00404 5.26787 0.349425 0.362776 -0.243250
10.70445 8.29486 14.14479 0.047047 0.033051 0.020451
12.88940 7.92171 6.73887 2.289807 -2.275913 -0.918778
10.28744 5.91190 6.73887 -2.286084 2.285183 -0.915992
12.55866 5.51918 14.14251 0.010715 0.005790 -0.000067
10.67391 8.30853 11.18883 0.019787 0.024621 0.055639
12.88940 7.92171 9.68086 1.948685 -1.914572 -0.312385
10.28744 5.91190 9.68086 -2.001704 1.984256 -0.286477
12.51351 5.53464 11.16958 0.008536 -0.000204 0.001840
10.58351 8.21779 8.20986 1.721562 1.714547 -0.161898
12.98613 7.85152 12.64397 0.000520 0.008761 0.007108
10.20673 6.00653 12.64758 0.004520 -0.005352 -0.015066
12.59333 5.61582 8.20986 -1.714776 -1.699350 -0.177269
10.58351 8.21779 5.26787 -0.363808 -0.364987 -0.251078
12.81368 7.79373 15.59679 -0.025953 -0.081091 0.020274
10.19624 5.90361 15.60483 0.017933 0.008912 0.029021
12.59333 5.61582 5.26787 0.355078 0.367367 -0.249733
10.59863 12.88925 14.18895 -0.001466 -0.017075 -0.004252
12.88940 12.53349 6.73887 2.285219 -2.277849 -0.923234
10.28744 10.52368 6.73887 -2.277880 2.286650 -0.925265
12.51218 10.16372 14.20163 -0.015350 -0.026458 0.074282
10.66282 12.90947 11.17296 -0.003728 0.001250 0.006443
12.88940 12.53349 9.68086 1.928824 -1.888414 -0.336124
10.28744 10.52368 9.68086 -1.941912 1.884687 -0.294180
12.50297 10.14212 11.17625 -0.005612 -0.005527 0.022210
10.58351 12.82957 8.20986 1.722489 1.722375 -0.165668
12.96061 12.43359 12.66245 0.004341 -0.015109 0.002919
10.18290 10.59254 12.66645 0.031639 -0.000024 -0.002829
12.59333 10.22760 8.20986 -1.747482 -1.745028 -0.158451
10.58351 12.82957 5.26787 -0.362396 -0.361064 -0.246045
12.99032 12.62653 15.61900 0.006589 -0.020003 -0.017823
10.17432 10.46905 15.64543 -0.034302 -0.110535 0.110973
12.59333 10.22760 5.26787 0.346822 0.348288 -0.248004
6.48972 8.73752 17.36355 0.586203 -0.093057 -0.504272
1.60711 4.20447 17.32038 -0.140475 0.147108 0.163210
1.72239 8.83231 17.35521 0.180003 -0.379946 0.357474
2.05031 13.42399 17.40716 -0.035098 0.063256 -0.018937
6.50994 3.74717 17.26653 -0.007152 0.044465 0.030717
7.76903 0.76532 17.24439 -0.042969 -0.001654 -0.000641
12.18352 4.93389 17.35983 0.053199 -0.130189 0.154261
12.45460 9.89145 17.25010 -0.152793 -0.039542 0.000114
10.87540 13.17298 17.29507 0.001951 0.009224 0.008518
8.06916 8.75703 19.03854 -1.064842 -0.424083 1.192021
5.95404 8.85867 20.35330 1.098686 -0.076057 -0.559705
5.10223 7.23239 20.49458 -0.449387 -0.257014 -0.267795
6.86569 9.21017 21.89140 -0.035164 0.163914 0.578136
4.84593 10.26578 19.93641 -0.558555 -0.101648 -0.241711
9.07423 7.87148 19.54836 0.576181 2.211035 -0.882009
4.58269 6.98906 19.57018 -0.154970 -0.197485 -0.376901
5.74603 6.39551 20.74333 0.435662 -0.284076 0.002595
4.32441 7.25530 21.28855 0.235741 0.358155 -0.115932
7.52403 8.39617 22.17053 0.484336 -0.248305 0.105123
7.40476 10.14693 21.80057 0.428285 0.323230 0.083339
6.14730 9.32266 22.72493 -0.083688 0.015972 -0.149760
4.05527 10.35070 20.71721 0.358947 -0.197169 -0.048208
5.33783 11.22603 19.86810 0.396397 0.454262 -0.027537
4.32020 10.09156 18.99976 -0.145233 -0.048801 -0.394210
7.53952 8.61810 17.84058 -1.372919 0.347299 0.876891
0.89822 4.80689 17.63204 0.129965 -0.138003 -0.110104
2.07550 8.00774 17.75842 -0.177697 0.326391 -0.216920
2.64831 12.81728 17.87427 0.034581 -0.035324 -0.018115
6.91563 2.89541 17.53617 0.013938 -0.012657 -0.026425
8.63711 0.43831 17.55864 0.018972 -0.013901 -0.014443
12.45951 4.12835 17.84233 -0.057114 0.135327 -0.102182
13.35427 9.59712 17.50958 0.031579 -0.015351 -0.003463
11.24758 12.35607 17.68033 0.003446 -0.008379 -0.016094
8.80759 6.84351 19.47290 -0.371717 -1.219999 0.242952
9.98521 8.05261 18.93702 -0.147812 -0.241911 0.032419
9.33551 8.24117 20.54228 -0.009684 -0.451640 0.553128
-----------------------------------------------------------------------------------
total drift: 0.017945 0.003405 0.199690
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2062.1492061491 eV
energy without entropy= -2062.0177837922 energy(sigma->0) = -2062.10539870
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 11.059
2 2.267 6.575 2.113 10.955
3 2.270 6.543 2.123 10.936
4 2.282 6.621 2.177 11.080
5 2.269 6.587 2.130 10.987
6 2.265 6.566 2.084 10.915
7 2.207 6.433 2.140 10.780
8 2.279 6.561 2.248 11.089
9 2.280 6.555 2.237 11.072
10 2.267 6.575 2.113 10.955
11 2.269 6.541 2.123 10.933
12 2.283 6.625 2.181 11.089
13 2.269 6.587 2.129 10.985
14 2.267 6.570 2.100 10.937
15 2.207 6.433 2.141 10.781
16 2.281 6.569 2.230 11.080
17 2.279 6.549 2.223 11.051
18 2.267 6.575 2.113 10.955
19 2.269 6.538 2.120 10.927
20 2.283 6.624 2.181 11.089
21 2.269 6.587 2.129 10.985
22 2.269 6.577 2.100 10.945
23 2.207 6.433 2.141 10.781
24 2.272 6.562 2.215 11.049
25 2.275 6.539 2.196 11.010
26 2.267 6.575 2.113 10.955
27 2.269 6.536 2.122 10.926
28 2.282 6.621 2.175 11.078
29 2.269 6.587 2.128 10.984
30 2.266 6.565 2.092 10.923
31 2.207 6.433 2.141 10.781
32 2.280 6.558 2.248 11.086
33 2.274 6.535 2.200 11.010
34 2.267 6.575 2.113 10.955
35 2.268 6.535 2.122 10.925
36 2.282 6.621 2.176 11.079
37 2.269 6.586 2.128 10.984
38 2.267 6.573 2.095 10.935
39 2.207 6.433 2.141 10.781
40 2.279 6.566 2.274 11.118
41 2.278 6.548 2.225 11.052
42 2.267 6.575 2.113 10.955
43 2.271 6.547 2.123 10.941
44 2.283 6.624 2.180 11.088
45 2.269 6.587 2.130 10.987
46 2.268 6.572 2.105 10.945
47 2.207 6.433 2.141 10.781
48 2.284 6.557 2.243 11.083
49 2.278 6.549 2.223 11.049
50 2.267 6.575 2.113 10.955
51 2.269 6.540 2.123 10.933
52 2.284 6.626 2.186 11.096
53 2.269 6.587 2.129 10.985
54 2.271 6.582 2.112 10.965
55 2.207 6.433 2.140 10.781
56 2.279 6.565 2.243 11.087
57 2.274 6.542 2.198 11.014
58 2.267 6.575 2.113 10.955
59 2.269 6.541 2.116 10.926
60 2.283 6.622 2.175 11.079
61 2.269 6.587 2.130 10.986
62 2.265 6.564 2.086 10.915
63 2.207 6.433 2.141 10.781
64 2.277 6.551 2.227 11.055
65 2.274 6.536 2.201 11.011
66 2.267 6.575 2.113 10.955
67 2.268 6.536 2.119 10.923
68 2.283 6.623 2.179 11.085
69 2.269 6.587 2.128 10.984
70 2.268 6.571 2.101 10.940
71 2.207 6.433 2.141 10.781
72 2.284 6.562 2.243 11.089
73 1.265 2.859 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 4.116
80 1.265 2.853 0.003 4.122
81 1.267 2.858 0.003 4.128
82 1.268 2.839 0.003 4.110
83 1.268 2.846 0.003 4.117
84 1.267 2.859 0.003 4.128
85 1.274 2.792 0.003 4.070
86 1.276 2.828 0.004 4.108
87 1.278 2.821 0.004 4.104
88 1.274 2.793 0.003 4.070
89 1.265 2.864 0.004 4.133
90 1.267 2.849 0.003 4.119
91 1.267 2.849 0.003 4.119
92 1.267 2.840 0.003 4.109
93 1.265 2.849 0.003 4.117
94 1.267 2.842 0.003 4.112
95 1.267 2.842 0.003 4.113
96 1.265 2.854 0.003 4.122
97 1.267 2.858 0.003 4.128
98 1.267 2.843 0.003 4.113
99 1.267 2.846 0.003 4.117
100 1.267 2.858 0.003 4.128
101 1.274 2.793 0.003 4.070
102 1.275 2.824 0.004 4.103
103 1.279 2.806 0.004 4.089
104 1.274 2.793 0.003 4.070
105 1.266 2.862 0.004 4.131
106 1.267 2.849 0.003 4.119
107 1.267 2.849 0.003 4.119
108 1.266 2.843 0.003 4.112
109 1.265 2.848 0.003 4.116
110 1.267 2.845 0.003 4.115
111 1.268 2.842 0.003 4.113
112 1.265 2.859 0.003 4.127
113 1.267 2.858 0.003 4.128
114 1.267 2.847 0.003 4.117
115 1.268 2.842 0.003 4.113
116 1.267 2.859 0.003 4.129
117 1.274 2.793 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 4.127
122 1.267 2.849 0.003 4.119
123 1.267 2.849 0.003 4.119
124 1.264 2.859 0.004 4.127
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 2.807 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 2.862 0.004 4.130
138 1.267 2.849 0.003 4.119
139 1.267 2.849 0.003 4.119
140 1.268 2.834 0.003 4.105
141 1.265 2.854 0.003 4.121
142 1.267 2.844 0.003 4.114
143 1.267 2.841 0.003 4.112
144 1.265 2.855 0.003 4.123
145 1.267 2.858 0.003 4.128
146 1.268 2.843 0.003 4.114
147 1.268 2.839 0.003 4.110
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 4.096
151 1.275 2.826 0.004 4.104
152 1.274 2.793 0.003 4.070
153 1.269 2.841 0.003 4.114
154 1.267 2.849 0.003 4.119
155 1.267 2.849 0.003 4.119
156 1.268 2.843 0.003 4.115
157 1.265 2.858 0.003 4.126
158 1.267 2.842 0.003 4.112
159 1.267 2.846 0.003 4.116
160 1.265 2.853 0.003 4.121
161 1.267 2.859 0.003 4.128
162 1.267 2.844 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 1.279 2.810 0.004 4.093
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 4.116
173 1.265 2.853 0.003 4.122
174 1.267 2.844 0.003 4.114
175 1.267 2.843 0.003 4.114
176 1.265 2.852 0.003 4.121
177 1.267 2.858 0.003 4.128
178 1.267 2.847 0.003 4.118
179 1.267 2.847 0.003 4.117
180 1.266 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 2.792 0.003 4.070
185 1.269 2.834 0.003 4.106
186 1.267 2.849 0.003 4.119
187 1.267 2.849 0.003 4.119
188 1.265 2.865 0.004 4.134
189 1.265 2.853 0.003 4.121
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 2.811 0.004 4.093
199 1.277 2.823 0.004 4.104
200 1.274 2.793 0.003 4.070
201 1.264 2.856 0.004 4.124
202 1.267 2.849 0.003 4.119
203 1.267 2.849 0.003 4.119
204 1.264 2.861 0.003 4.128
205 1.265 2.853 0.003 4.121
206 1.267 2.843 0.003 4.113
207 1.267 2.842 0.003 4.112
208 1.265 2.847 0.003 4.114
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 1.276 2.815 0.006 4.097
218 1.260 2.880 0.009 4.149
219 1.258 2.881 0.009 4.148
220 1.259 2.886 0.009 4.154
221 1.258 2.885 0.008 4.151
222 1.256 2.891 0.008 4.155
223 1.260 2.878 0.009 4.147
224 1.256 2.888 0.008 4.153
225 1.256 2.891 0.009 4.155
226 1.268 2.800 0.011 4.079
227 0.722 0.888 0.159 1.769
228 0.674 1.517 0.017 2.208
229 0.676 1.529 0.018 2.223
230 0.674 1.517 0.017 2.209
231 0.674 1.467 0.039 2.180
232 0.162 0.002 0.000 0.165
233 0.164 0.002 0.000 0.166
234 0.157 0.002 0.000 0.160
235 0.165 0.002 0.000 0.167
236 0.164 0.002 0.000 0.166
237 0.159 0.002 0.000 0.162
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 0.113 0.005 0.000 0.118
242 0.151 0.006 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 0.148 0.006 0.000 0.154
249 0.151 0.006 0.000 0.157
250 0.173 0.002 0.000 0.175
251 0.163 0.002 0.000 0.165
252 0.168 0.002 0.000 0.170
--------------------------------------------------
tot 365.09 916.38 155.93 1437.40
total amount of memory used by VASP MPI-rank0 808354. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 37247. 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): 3900.119
User time (sec): 3392.108
System time (sec): 508.010
Elapsed time (sec): 3897.612
Maximum memory used (kb): 1429332.
Average memory used (kb): N/A
Minor page faults: 989878
Major page faults: 0
Voluntary context switches: 45642