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 04:57:09
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 1.000 0.164 0.580- 182 1.79 87 1.82 172 1.96 73 2.02 178 2.17 83 2.20 3 3.10 8 3.38
24 3.45
2 0.172 0.333 0.271- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.007 0.167 0.455- 83 1.85 178 1.87 77 1.95 176 2.01 79 2.15 174 2.17 5 3.09 1 3.10
4 0.172 0.333 0.390- 78 1.84 95 1.84 96 1.98 77 1.99 100 2.05 81 2.05 2 2.94 6 2.98
5 0.005 0.167 0.330- 180 1.84 81 1.84 79 2.05 174 2.05 75 2.05 170 2.05 7 2.94 3 3.09
6 0.173 0.336 0.510- 96 1.93 99 1.96 92 1.96 82 1.97 77 1.99 73 2.02 8 2.96 4 2.98
7 0.005 0.167 0.212- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.164 0.321 0.629- 218 1.84 86 1.86 73 1.86 103 1.97 92 2.02 6 2.96 1 3.38 25 3.44
9 0.005 0.502 0.581- 103 1.80 198 1.81 188 1.98 89 1.98 194 2.20 99 2.21 11 3.11 56 3.34
16 3.34
10 0.172 0.667 0.271- 90 1.84 107 1.84 101 2.05 120 2.05 97 2.05 116 2.05 12 2.94
11 0.007 0.503 0.456- 194 1.86 99 1.86 93 1.95 192 2.00 190 2.16 95 2.17 13 3.11 9 3.11
12 0.172 0.667 0.390- 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 0.005 0.500 0.330- 97 1.84 196 1.84 190 2.05 95 2.05 186 2.05 91 2.05 15 2.94 11 3.11
14 0.176 0.672 0.511- 112 1.92 108 1.93 115 1.96 98 1.97 89 2.02 93 2.02 16 2.94 12 2.99
43 3.47
15 0.005 0.500 0.212- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.163 0.664 0.629- 219 1.86 89 1.86 119 1.88 102 1.93 108 2.02 14 2.94 9 3.34 17 3.46
17 0.005 0.838 0.582- 214 1.80 119 1.81 105 1.96 204 1.99 210 2.18 115 2.26 19 3.13 24 3.32
64 3.36 72 3.46 16 3.46
18 0.172 1.000 0.271- 75 1.84 106 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.005 0.833 0.456- 115 1.85 210 1.87 208 1.96 109 1.99 206 2.17 111 2.17 21 3.11 17 3.13
20 0.172 1.000 0.390- 79 1.84 110 1.84 109 1.98 80 1.98 84 2.05 113 2.05 18 2.94 22 2.95
21 0.005 0.833 0.330- 113 1.84 212 1.84 206 2.05 111 2.05 202 2.05 107 2.05 23 2.94 19 3.11
22 0.174 0.002 0.509- 80 1.92 114 1.96 76 1.97 109 1.97 83 1.97 105 2.00 20 2.95 24 2.99
23 0.005 0.833 0.212- 117 1.84 216 1.84 202 2.05 107 2.05 21 2.94
24 0.163 0.997 0.629- 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 0.337 0.162 0.583- 135 1.81 86 1.82 76 1.95 121 2.01 131 2.21 82 2.24 27 3.14 32 3.35
48 3.43 8 3.44
26 0.505 0.333 0.271- 139 1.84 122 1.84 152 2.05 133 2.05 148 2.05 129 2.05 28 2.94
27 0.340 0.169 0.457- 82 1.86 131 1.86 125 1.93 80 2.01 78 2.18 127 2.19 29 3.13 25 3.14
28 0.505 0.333 0.390- 143 1.84 126 1.84 125 1.98 144 1.99 148 2.05 129 2.05 26 2.94 30 3.01
29 0.339 0.167 0.330- 84 1.84 129 1.84 127 2.05 78 2.05 123 2.05 74 2.05 31 2.94 27 3.13
30 0.508 0.336 0.511- 140 1.91 144 1.94 130 1.96 147 1.97 125 2.03 121 2.04 32 2.96 28 3.01
31 0.339 0.167 0.212- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.494 0.326 0.630- 221 1.83 121 1.86 151 1.87 134 1.95 140 2.08 30 2.96 25 3.35 33 3.45
33 0.335 0.499 0.584- 102 1.79 151 1.83 92 1.98 137 1.99 98 2.22 147 2.24 35 3.14 40 3.33
32 3.45
34 0.505 0.667 0.271- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.339 0.501 0.457- 147 1.86 98 1.86 141 1.95 96 1.99 94 2.18 143 2.18 37 3.13 33 3.14
36 0.505 0.667 0.390- 142 1.84 159 1.84 160 1.98 141 1.99 145 2.05 164 2.05 34 2.94 38 2.97
37 0.339 0.500 0.330- 145 1.84 100 1.84 94 2.05 143 2.05 90 2.05 139 2.05 39 2.94 35 3.13
38 0.506 0.667 0.510- 156 1.93 160 1.94 163 1.96 146 1.97 141 1.98 137 2.02 40 2.97 36 2.97
39 0.339 0.500 0.212- 149 1.84 104 1.84 90 2.05 139 2.05 37 2.94
40 0.495 0.658 0.630- 217 1.79 137 1.87 167 1.91 150 1.92 156 2.03 38 2.97 33 3.33
41 0.340 0.837 0.581- 118 1.79 167 1.81 153 1.98 108 2.02 114 2.18 163 2.22 43 3.11
42 0.505 1.000 0.271- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.340 0.834 0.455- 163 1.85 114 1.87 157 1.97 112 1.97 159 2.15 110 2.16 45 3.09 41 3.11
14 3.47
44 0.505 1.000 0.390- 127 1.84 158 1.84 157 1.98 128 1.98 132 2.05 161 2.05 42 2.94 46 3.00
45 0.339 0.833 0.330- 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 0.504 0.998 0.511- 153 1.88 157 1.95 162 1.97 131 1.97 128 2.02 124 2.05 48 2.96 44 3.00
47 0.339 0.833 0.212- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.515 0.011 0.630- 222 1.84 124 1.85 135 1.88 166 1.91 153 2.11 46 2.96 49 3.38 25 3.43
65 3.46
49 0.678 0.172 0.582- 134 1.80 183 1.81 169 1.96 124 2.03 179 2.20 130 2.21 51 3.12 48 3.38
72 3.45
50 0.839 0.333 0.271- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.670 0.165 0.456- 130 1.86 179 1.86 128 1.93 173 2.02 126 2.17 175 2.17 53 3.11 49 3.12
52 0.839 0.333 0.390- 191 1.84 174 1.84 173 1.97 192 1.98 177 2.05 196 2.05 54 2.93 50 2.94
53 0.672 0.167 0.330- 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 0.840 0.333 0.508- 173 1.92 192 1.94 178 1.96 169 1.96 195 1.97 188 2.03 52 2.93 56 2.98
55 0.672 0.167 0.212- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94
56 0.844 0.343 0.628- 223 1.86 188 1.87 199 1.87 182 1.94 169 1.99 54 2.98 9 3.34 57 3.44
57 0.672 0.501 0.581- 150 1.80 199 1.81 185 2.00 140 2.01 146 2.18 195 2.20 59 3.11 56 3.44
58 0.839 0.667 0.271- 186 1.84 203 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.672 0.499 0.456- 195 1.86 146 1.87 189 1.97 144 1.97 191 2.16 142 2.17 61 3.10 57 3.11
60 0.839 0.667 0.390- 190 1.84 207 1.84 208 1.98 189 1.99 193 2.05 212 2.05 58 2.94 62 3.00
61 0.672 0.500 0.330- 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 0.836 0.665 0.511- 185 1.91 189 1.94 211 1.96 194 1.97 208 2.01 204 2.04 64 2.97 60 3.00
63 0.672 0.500 0.212- 197 1.84 152 1.84 138 2.05 187 2.05 61 2.94
64 0.845 0.677 0.631- 224 1.84 204 1.86 215 1.87 198 1.94 185 2.08 62 2.97 17 3.36 65 3.46
65 0.665 0.830 0.584- 166 1.79 215 1.83 156 1.96 201 2.01 162 2.21 211 2.25 67 3.15 72 3.36
64 3.46 48 3.46
66 0.839 1.000 0.271- 171 1.84 202 1.84 184 2.05 213 2.05 180 2.05 209 2.05 68 2.94
67 0.673 0.834 0.456- 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 0.839 1.000 0.390- 175 1.84 206 1.84 176 1.98 205 1.99 180 2.05 209 2.05 66 2.94 70 2.97
69 0.672 0.833 0.330- 209 1.84 164 1.84 207 2.05 158 2.05 203 2.05 154 2.05 71 2.94 67 3.12
70 0.839 0.002 0.510- 172 1.91 176 1.93 179 1.96 210 1.97 205 1.99 201 2.08 68 2.97 72 2.98
71 0.672 0.833 0.212- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.826 0.992 0.630- 225 1.84 201 1.85 183 1.89 214 1.91 172 2.08 70 2.98 65 3.36 49 3.45
17 3.46
73 0.101 0.267 0.570- 8 1.86 1 2.02 6 2.02
74 0.266 0.239 0.271- 2 1.84 31 2.05 29 2.05
75 0.078 0.094 0.271- 18 1.84 7 2.05 5 2.05
76 0.236 0.066 0.571- 25 1.95 22 1.97 24 2.00
77 0.106 0.267 0.451- 3 1.95 4 1.99 6 1.99
78 0.266 0.239 0.390- 4 1.84 29 2.05 27 2.18
79 0.078 0.094 0.390- 20 1.84 5 2.05 3 2.15
80 0.238 0.067 0.450- 22 1.92 20 1.98 27 2.01
81 0.099 0.261 0.330- 5 1.84 4 2.05 2 2.05
82 0.272 0.233 0.511- 27 1.86 6 1.97 25 2.24
83 0.071 0.100 0.509- 3 1.85 22 1.97 1 2.20
84 0.245 0.073 0.330- 29 1.84 20 2.05 18 2.05
85 0.099 0.261 0.212- 7 1.84 2 2.05
86 0.269 0.237 0.630- 25 1.82 8 1.86
87 0.076 0.101 0.629- 1 1.82 24 1.87
88 0.245 0.073 0.212- 31 1.84 18 2.05
89 0.103 0.606 0.570- 16 1.86 9 1.98 14 2.02
90 0.266 0.573 0.271- 10 1.84 39 2.05 37 2.05
91 0.078 0.427 0.271- 2 1.84 15 2.05 13 2.05
92 0.236 0.397 0.572- 6 1.96 33 1.98 8 2.02
93 0.107 0.602 0.450- 11 1.95 12 1.97 14 2.02
94 0.266 0.573 0.390- 12 1.84 37 2.05 35 2.18
95 0.078 0.427 0.390- 4 1.84 13 2.05 11 2.17
96 0.238 0.399 0.451- 6 1.93 4 1.98 35 1.99
97 0.099 0.594 0.330- 13 1.84 12 2.05 10 2.05
98 0.271 0.566 0.510- 35 1.86 14 1.97 33 2.22
99 0.072 0.435 0.509- 11 1.86 6 1.96 9 2.21
100 0.245 0.406 0.330- 37 1.84 4 2.05 2 2.05
101 0.099 0.594 0.212- 15 1.84 10 2.05
102 0.270 0.574 0.630- 33 1.79 16 1.93
103 0.084 0.439 0.627- 9 1.80 8 1.97
104 0.245 0.406 0.212- 39 1.84 2 2.05
105 0.105 0.935 0.569- 24 1.90 17 1.96 22 2.00
106 0.266 0.906 0.271- 18 1.84 47 2.05 45 2.05
107 0.078 0.761 0.271- 10 1.84 23 2.05 21 2.05
108 0.239 0.733 0.571- 14 1.93 41 2.02 16 2.02
109 0.106 0.934 0.450- 22 1.97 20 1.98 19 1.99
110 0.266 0.906 0.390- 20 1.84 45 2.05 43 2.16
111 0.078 0.761 0.390- 12 1.84 21 2.05 19 2.17
112 0.239 0.734 0.450- 14 1.92 43 1.97 12 1.99
113 0.099 0.927 0.330- 21 1.84 20 2.05 18 2.05
114 0.273 0.900 0.509- 43 1.87 22 1.96 41 2.18
115 0.073 0.768 0.509- 19 1.85 14 1.96 17 2.26
116 0.245 0.739 0.330- 45 1.84 12 2.05 10 2.05
117 0.099 0.927 0.212- 23 1.84 18 2.05
118 0.273 0.909 0.627- 41 1.79 24 1.95
119 0.082 0.773 0.629- 17 1.81 16 1.88
120 0.245 0.739 0.212- 47 1.84 10 2.05
121 0.439 0.263 0.571- 32 1.86 25 2.01 30 2.04
122 0.599 0.239 0.271- 26 1.84 55 2.05 53 2.05
123 0.411 0.094 0.271- 42 1.84 31 2.05 29 2.05
124 0.574 0.070 0.572- 48 1.85 49 2.03 46 2.05
125 0.439 0.267 0.450- 27 1.93 28 1.98 30 2.03
126 0.599 0.239 0.390- 28 1.84 53 2.05 51 2.17
127 0.411 0.094 0.390- 44 1.84 29 2.05 27 2.19
128 0.572 0.067 0.450- 51 1.93 44 1.98 46 2.02
129 0.433 0.261 0.330- 29 1.84 28 2.05 26 2.05
130 0.607 0.234 0.510- 51 1.86 30 1.96 49 2.21
131 0.405 0.101 0.510- 27 1.86 46 1.97 25 2.21
132 0.578 0.073 0.330- 53 1.84 44 2.05 42 2.05
133 0.433 0.261 0.212- 31 1.84 26 2.05
134 0.613 0.251 0.627- 49 1.80 32 1.95
135 0.402 0.087 0.631- 25 1.81 48 1.88
136 0.578 0.073 0.212- 55 1.84 42 2.05
137 0.436 0.598 0.570- 40 1.87 33 1.99 38 2.02
138 0.599 0.573 0.271- 34 1.84 63 2.05 61 2.05
139 0.411 0.427 0.271- 26 1.84 39 2.05 37 2.05
140 0.568 0.401 0.570- 30 1.91 57 2.01 32 2.08
141 0.439 0.600 0.450- 35 1.95 38 1.98 36 1.99
142 0.599 0.573 0.390- 36 1.84 61 2.05 59 2.17
143 0.411 0.427 0.390- 28 1.84 37 2.05 35 2.18
144 0.571 0.399 0.451- 30 1.94 59 1.97 28 1.99
145 0.433 0.594 0.330- 37 1.84 36 2.05 34 2.05
146 0.606 0.565 0.510- 59 1.87 38 1.97 57 2.18
147 0.403 0.432 0.510- 35 1.86 30 1.97 33 2.24
148 0.578 0.406 0.330- 61 1.84 28 2.05 26 2.05
149 0.433 0.594 0.212- 39 1.84 34 2.05
150 0.608 0.577 0.628- 57 1.80 40 1.92
151 0.411 0.433 0.631- 33 1.83 32 1.87
152 0.578 0.406 0.212- 63 1.84 26 2.05
153 0.441 0.936 0.568- 46 1.88 41 1.98 48 2.11
154 0.599 0.906 0.271- 42 1.84 71 2.05 69 2.05
155 0.411 0.761 0.271- 34 1.84 47 2.05 45 2.05
156 0.567 0.730 0.571- 38 1.93 65 1.96 40 2.03
157 0.440 0.935 0.451- 46 1.95 43 1.97 44 1.98
158 0.599 0.906 0.390- 44 1.84 69 2.05 67 2.18
159 0.411 0.761 0.390- 36 1.84 45 2.05 43 2.15
160 0.571 0.732 0.451- 38 1.94 36 1.98 67 2.00
161 0.433 0.927 0.330- 45 1.84 44 2.05 42 2.05
162 0.605 0.899 0.510- 67 1.86 46 1.97 65 2.21
163 0.405 0.767 0.509- 43 1.85 38 1.96 41 2.22
164 0.578 0.739 0.330- 69 1.84 36 2.05 34 2.05
165 0.433 0.927 0.212- 47 1.84 42 2.05
166 0.591 0.896 0.630- 65 1.79 48 1.91
167 0.415 0.770 0.628- 41 1.81 40 1.91
168 0.578 0.739 0.212- 71 1.84 34 2.05
169 0.776 0.271 0.570- 49 1.96 54 1.96 56 1.99
170 0.933 0.239 0.271- 50 1.84 7 2.05 5 2.05
171 0.745 0.094 0.271- 66 1.84 55 2.05 53 2.05
172 0.903 0.062 0.569- 70 1.91 1 1.96 72 2.08
173 0.773 0.268 0.450- 54 1.92 52 1.97 51 2.02
174 0.933 0.239 0.390- 52 1.84 5 2.05 3 2.17
175 0.745 0.094 0.390- 68 1.84 53 2.05 51 2.17
176 0.904 0.065 0.451- 70 1.93 68 1.98 3 2.01
177 0.766 0.261 0.330- 53 1.84 52 2.05 50 2.05
178 0.939 0.232 0.509- 3 1.87 54 1.96 1 2.17
179 0.738 0.101 0.510- 51 1.86 70 1.96 49 2.20
180 0.911 0.073 0.330- 5 1.84 68 2.05 66 2.05
181 0.766 0.261 0.212- 55 1.84 50 2.05
182 0.924 0.228 0.627- 1 1.79 56 1.94
183 0.750 0.105 0.630- 49 1.81 72 1.89
184 0.911 0.073 0.212- 7 1.84 66 2.05
185 0.775 0.600 0.570- 62 1.91 57 2.00 64 2.08
186 0.933 0.573 0.271- 58 1.84 15 2.05 13 2.05
187 0.745 0.427 0.271- 50 1.84 63 2.05 61 2.05
188 0.908 0.399 0.570- 56 1.87 9 1.98 54 2.03
189 0.773 0.601 0.451- 62 1.94 59 1.97 60 1.99
190 0.933 0.573 0.390- 60 1.84 13 2.05 11 2.16
191 0.745 0.427 0.390- 52 1.84 61 2.05 59 2.16
192 0.906 0.400 0.450- 54 1.94 52 1.98 11 2.00
193 0.766 0.594 0.330- 61 1.84 60 2.05 58 2.05
194 0.940 0.568 0.509- 11 1.86 62 1.97 9 2.20
195 0.739 0.434 0.509- 59 1.86 54 1.97 57 2.20
196 0.911 0.406 0.330- 13 1.84 52 2.05 50 2.05
197 0.766 0.594 0.212- 63 1.84 58 2.05
198 0.927 0.564 0.629- 9 1.81 64 1.94
199 0.738 0.427 0.629- 57 1.81 56 1.87
200 0.911 0.406 0.212- 15 1.84 50 2.05
201 0.767 0.931 0.572- 72 1.85 65 2.01 70 2.08
202 0.933 0.906 0.271- 66 1.84 23 2.05 21 2.05
203 0.745 0.761 0.271- 58 1.84 71 2.05 69 2.05
204 0.905 0.736 0.572- 64 1.86 17 1.99 62 2.04
205 0.772 0.933 0.450- 67 1.94 68 1.99 70 1.99
206 0.933 0.906 0.390- 68 1.84 21 2.05 19 2.17
207 0.745 0.761 0.390- 60 1.84 69 2.05 67 2.18
208 0.905 0.733 0.450- 19 1.96 60 1.98 62 2.01
209 0.766 0.927 0.330- 69 1.84 68 2.05 66 2.05
210 0.938 0.899 0.510- 19 1.87 70 1.97 17 2.18
211 0.737 0.766 0.510- 67 1.86 62 1.96 65 2.25
212 0.911 0.739 0.330- 21 1.84 60 2.05 58 2.05
213 0.766 0.927 0.212- 71 1.84 66 2.05
214 0.940 0.913 0.630- 17 1.80 72 1.91
215 0.734 0.755 0.631- 65 1.83 64 1.87
216 0.911 0.739 0.212- 23 1.84 58 2.05
217 0.466 0.630 0.698- 241 1.03 40 1.79
218 0.119 0.305 0.699- 242 0.98 8 1.84
219 0.130 0.638 0.700- 243 0.98 16 1.86
220 0.149 0.970 0.702- 244 0.97 24 1.84
221 0.472 0.270 0.696- 245 0.98 32 1.83
222 0.563 0.055 0.695- 246 0.98 48 1.84
223 0.881 0.357 0.700- 247 0.98 56 1.86
224 0.896 0.714 0.696- 248 0.98 64 1.84
225 0.786 0.950 0.697- 249 0.98 72 1.84
226 0.541 0.637 0.791- 231 1.45 227 1.86
227 0.433 0.637 0.836- 229 1.86 226 1.86 230 1.87 228 1.87
228 0.371 0.516 0.839- 232 1.09 233 1.09 234 1.10 227 1.87
229 0.483 0.665 0.904- 235 1.09 236 1.09 237 1.10 227 1.86
230 0.348 0.735 0.815- 239 1.09 240 1.09 238 1.11 227 1.87
231 0.625 0.579 0.802- 250 1.09 252 1.09 251 1.10 226 1.45
232 0.343 0.497 0.799- 228 1.09
233 0.420 0.458 0.852- 228 1.09
234 0.309 0.516 0.867- 228 1.10
235 0.533 0.609 0.918- 229 1.09
236 0.520 0.735 0.904- 229 1.09
237 0.425 0.670 0.935- 229 1.10
238 0.284 0.739 0.842- 230 1.11
239 0.382 0.806 0.815- 230 1.09
240 0.320 0.721 0.774- 230 1.09
241 0.510 0.631 0.732- 217 1.03
242 0.071 0.351 0.712- 218 0.98
243 0.160 0.582 0.717- 219 0.98
244 0.192 0.925 0.720- 220 0.97
245 0.501 0.209 0.707- 221 0.98
246 0.625 0.031 0.708- 222 0.98
247 0.905 0.300 0.719- 223 0.98
248 0.960 0.694 0.708- 224 0.98
249 0.812 0.890 0.712- 225 0.98
250 0.610 0.502 0.800- 231 1.09
251 0.681 0.596 0.771- 231 1.10
252 0.655 0.599 0.841- 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)
0.999823920 0.163520830 0.580218690
0.171958870 0.333312560 0.270976590
0.007326810 0.167086060 0.455186150
0.171958870 0.333312560 0.389758680
0.005292200 0.166645890 0.330367640
0.172940370 0.335860310 0.510261540
0.005292200 0.166645890 0.211585550
0.164255590 0.320964950 0.629219570
0.005471120 0.502203820 0.581470500
0.171958870 0.666645890 0.270976590
0.007013080 0.502586340 0.455735650
0.171958870 0.666645890 0.389758680
0.005292200 0.499979230 0.330367640
0.176446290 0.671984140 0.510500190
0.005292200 0.499979230 0.211585550
0.163473990 0.664162120 0.628970220
0.004517600 0.838361510 0.582400990
0.171958870 0.999979230 0.270976590
0.004552250 0.832610910 0.456075120
0.171958870 0.999979230 0.389758680
0.005292200 0.833312560 0.330367640
0.174410810 0.001884030 0.508948040
0.005292200 0.833312560 0.211585550
0.163359760 0.997318770 0.629455420
0.336861810 0.162210410 0.583183220
0.505292200 0.333312560 0.270976590
0.340239210 0.169330290 0.456585520
0.505292200 0.333312560 0.389758680
0.338625530 0.166645890 0.330367640
0.508387050 0.335983830 0.511226400
0.338625530 0.166645890 0.211585550
0.493922320 0.326090610 0.630236680
0.334833470 0.498522920 0.583532050
0.505292200 0.666645890 0.270976590
0.339191590 0.500655580 0.456660640
0.505292200 0.666645890 0.389758680
0.338625530 0.499979230 0.330367640
0.505791630 0.667329990 0.509851000
0.338625530 0.499979230 0.211585550
0.494930680 0.657888300 0.629588220
0.340360620 0.836690990 0.580766700
0.505292200 0.999979230 0.270976590
0.339804050 0.834062170 0.455128920
0.505292200 0.999979230 0.389758680
0.338625530 0.833312560 0.330367640
0.503889930 0.998444130 0.510890850
0.338625530 0.833312560 0.211585550
0.514843560 0.011468230 0.629980810
0.677573130 0.171910380 0.581826180
0.838625530 0.333312560 0.270976590
0.670227690 0.164965090 0.455792940
0.838625530 0.333312560 0.389758680
0.671958870 0.166645890 0.330367640
0.839510190 0.333190270 0.507946740
0.671958870 0.166645890 0.211585550
0.844004390 0.343037780 0.628168760
0.671963750 0.501048230 0.581148970
0.838625530 0.666645890 0.270976590
0.672424150 0.499492840 0.455544940
0.838625530 0.666645890 0.389758680
0.671958870 0.499979230 0.330367640
0.835957430 0.664777840 0.510825170
0.671958870 0.499979230 0.211585550
0.845078670 0.677174330 0.630591480
0.665391150 0.829547310 0.583582420
0.838625530 0.999979230 0.270976590
0.672950480 0.833871450 0.456458840
0.838625530 0.999979230 0.389758680
0.671958870 0.833312560 0.330367640
0.839422170 0.001690520 0.509791730
0.671958870 0.833312560 0.211585550
0.826265180 0.991544700 0.629768540
0.101090850 0.266890650 0.570042670
0.265992200 0.239279230 0.270976590
0.077925530 0.094012560 0.270976590
0.235973020 0.065905450 0.570926320
0.105844400 0.267259950 0.450614730
0.265992200 0.239279230 0.389758680
0.077925530 0.094012560 0.389758680
0.238472590 0.066566820 0.450172790
0.099325530 0.260679230 0.330367640
0.271524600 0.232663260 0.510506520
0.070994910 0.100015120 0.509089460
0.244592200 0.072612560 0.330367640
0.099325530 0.260679230 0.211585550
0.269405270 0.237155840 0.630329480
0.076286780 0.100842490 0.628604190
0.244592200 0.072612560 0.211585550
0.102699640 0.605535950 0.570311050
0.265992200 0.572612560 0.270976590
0.077925530 0.427345890 0.270976590
0.235694810 0.397396050 0.572229470
0.106645510 0.601560070 0.450396910
0.265992200 0.572612560 0.389758680
0.077925530 0.427345890 0.389758680
0.237652120 0.399031200 0.450678460
0.099325530 0.594012560 0.330367640
0.271252020 0.565549400 0.510360810
0.072346310 0.435189060 0.509460660
0.244592200 0.405945890 0.330367640
0.099325530 0.594012560 0.211585550
0.269734930 0.574092910 0.629735150
0.084328980 0.438949920 0.627175980
0.244592200 0.405945890 0.211585550
0.105269500 0.935387390 0.569369410
0.265992200 0.905945890 0.270976590
0.077925530 0.760679230 0.270976590
0.239385260 0.733255140 0.570789900
0.106019260 0.934468750 0.450346080
0.265992200 0.905945890 0.389758680
0.077925530 0.760679230 0.389758680
0.238796600 0.733581930 0.450197750
0.099325530 0.927345890 0.330367640
0.273367980 0.900206280 0.509290020
0.072546180 0.768391320 0.509410670
0.244592200 0.739279230 0.330367640
0.099325530 0.927345890 0.211585550
0.273330270 0.909181940 0.627394940
0.082268660 0.773216740 0.628797760
0.244592200 0.739279230 0.211585550
0.438941240 0.263424850 0.571327960
0.599325530 0.239279230 0.270976590
0.411258870 0.094012560 0.270976590
0.574284110 0.069823590 0.571622940
0.438931260 0.267278570 0.450259360
0.599325530 0.239279230 0.389758680
0.411258870 0.094012560 0.389758680
0.572124590 0.066729120 0.449797150
0.432658870 0.260679230 0.330367640
0.607028880 0.234319120 0.509587510
0.405072310 0.101015030 0.510292920
0.577925530 0.072612560 0.330367640
0.432658870 0.260679230 0.211585550
0.613074100 0.251230730 0.626570130
0.401847200 0.087206740 0.630676720
0.577925530 0.072612560 0.211585550
0.436268510 0.598139030 0.570197190
0.599325530 0.572612560 0.270976590
0.411258870 0.427345890 0.270976590
0.568472510 0.400655260 0.570256350
0.438622730 0.599582290 0.450188050
0.599325530 0.572612560 0.389758680
0.411258870 0.427345890 0.389758680
0.571134630 0.399457470 0.450760550
0.432658870 0.594012560 0.330367640
0.605711740 0.565385030 0.509707700
0.403146480 0.432180680 0.510316990
0.577925530 0.405945890 0.330367640
0.432658870 0.594012560 0.211585550
0.607965870 0.577061580 0.628017980
0.410786230 0.432667930 0.631410380
0.577925530 0.405945890 0.211585550
0.441158060 0.936084310 0.568362450
0.599325530 0.905945890 0.270976590
0.411258870 0.760679230 0.270976590
0.567489890 0.729510690 0.570651450
0.439781520 0.934628780 0.450642550
0.599325530 0.905945890 0.389758680
0.411258870 0.760679230 0.389758680
0.570952710 0.731980310 0.450622700
0.432658870 0.927345890 0.330367640
0.605417520 0.898798520 0.510306730
0.405062290 0.766882550 0.508721300
0.577925530 0.739279230 0.330367640
0.432658870 0.927345890 0.211585550
0.591010930 0.895996000 0.629846340
0.415454630 0.770392480 0.627738200
0.577925530 0.739279230 0.211585550
0.776281000 0.270682950 0.569727640
0.932658870 0.239279230 0.270976590
0.744592200 0.094012560 0.270976590
0.902740710 0.062479030 0.569201880
0.773239420 0.267673410 0.450328010
0.932658870 0.239279230 0.389758680
0.744592200 0.094012560 0.389758680
0.904025250 0.065167700 0.450761810
0.765992200 0.260679230 0.330367640
0.938771010 0.231965050 0.509031180
0.738377620 0.101051860 0.509875130
0.911258870 0.072612560 0.330367640
0.765992200 0.260679230 0.211585550
0.924062610 0.227787980 0.626732960
0.750230250 0.105097860 0.629900270
0.911258870 0.072612560 0.211585550
0.775221180 0.599735170 0.569938580
0.932658870 0.572612560 0.270976590
0.744592200 0.427345890 0.270976590
0.908493770 0.399315070 0.569946980
0.772564790 0.600593540 0.450637800
0.932658870 0.572612560 0.389758680
0.744592200 0.427345890 0.389758680
0.905510070 0.400113130 0.449878710
0.765992200 0.594012560 0.330367640
0.939766380 0.567600510 0.509461010
0.738808020 0.434237270 0.509472970
0.911258870 0.405945890 0.330367640
0.765992200 0.594012560 0.211585550
0.927257230 0.563633760 0.628779460
0.737933000 0.427286870 0.629149070
0.911258870 0.405945890 0.211585550
0.767187080 0.931182310 0.571916370
0.932658870 0.905945890 0.270976590
0.744592200 0.760679230 0.270976590
0.905323930 0.735541540 0.571900620
0.771718240 0.933091240 0.450022240
0.932658870 0.905945890 0.389758680
0.744592200 0.760679230 0.389758680
0.904669620 0.733040170 0.450185010
0.765992200 0.927345890 0.330367640
0.937959830 0.898863780 0.510104930
0.736829790 0.765584740 0.510318820
0.911258870 0.739279230 0.330367640
0.765992200 0.927345890 0.211585550
0.940054420 0.912892460 0.629664650
0.734473780 0.755265280 0.630734840
0.911258870 0.739279230 0.211585550
0.466146300 0.630094040 0.698265020
0.119293680 0.305468250 0.698747340
0.130032240 0.638273860 0.700377240
0.148897400 0.970016440 0.701596220
0.471788980 0.270443950 0.695922510
0.562693890 0.055275010 0.695056520
0.881213380 0.357363850 0.699867200
0.895560770 0.714474780 0.695901770
0.785959510 0.950396250 0.696790110
0.540613390 0.636877120 0.791360020
0.432841440 0.637028260 0.836422650
0.371296590 0.516352880 0.838573700
0.482889340 0.665266550 0.904247390
0.347604880 0.734878380 0.814730740
0.625374720 0.578670790 0.802012630
0.343406850 0.497034500 0.798699070
0.419708160 0.458277330 0.851549830
0.309303130 0.515654560 0.866693880
0.532856460 0.609005940 0.917881260
0.520388500 0.734917630 0.903502600
0.425169810 0.670000130 0.934691920
0.284196910 0.739032540 0.841931360
0.382122060 0.805858150 0.814538900
0.319771920 0.720945830 0.774174390
0.509811510 0.631467820 0.731910610
0.071414390 0.351431820 0.712323530
0.160472670 0.582225480 0.717366210
0.191509960 0.925328860 0.720362210
0.501372470 0.209028840 0.706907520
0.625264550 0.031301550 0.707853770
0.904675070 0.300186520 0.718912730
0.959813800 0.693609440 0.707778780
0.811549300 0.890367750 0.711919640
0.609768220 0.501613300 0.799665260
0.680710440 0.595865160 0.771491110
0.655443790 0.599441110 0.841092930
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
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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)
0.99982392 0.16352083 0.58021869
0.17195887 0.33331256 0.27097659
0.00732681 0.16708606 0.45518615
0.17195887 0.33331256 0.38975868
0.00529220 0.16664589 0.33036764
0.17294037 0.33586031 0.51026154
0.00529220 0.16664589 0.21158555
0.16425559 0.32096495 0.62921957
0.00547112 0.50220382 0.58147050
0.17195887 0.66664589 0.27097659
0.00701308 0.50258634 0.45573565
0.17195887 0.66664589 0.38975868
0.00529220 0.49997923 0.33036764
0.17644629 0.67198414 0.51050019
0.00529220 0.49997923 0.21158555
0.16347399 0.66416212 0.62897022
0.00451760 0.83836151 0.58240099
0.17195887 0.99997923 0.27097659
0.00455225 0.83261091 0.45607512
0.17195887 0.99997923 0.38975868
0.00529220 0.83331256 0.33036764
0.17441081 0.00188403 0.50894804
0.00529220 0.83331256 0.21158555
0.16335976 0.99731877 0.62945542
0.33686181 0.16221041 0.58318322
0.50529220 0.33331256 0.27097659
0.34023921 0.16933029 0.45658552
0.50529220 0.33331256 0.38975868
0.33862553 0.16664589 0.33036764
0.50838705 0.33598383 0.51122640
0.33862553 0.16664589 0.21158555
0.49392232 0.32609061 0.63023668
0.33483347 0.49852292 0.58353205
0.50529220 0.66664589 0.27097659
0.33919159 0.50065558 0.45666064
0.50529220 0.66664589 0.38975868
0.33862553 0.49997923 0.33036764
0.50579163 0.66732999 0.50985100
0.33862553 0.49997923 0.21158555
0.49493068 0.65788830 0.62958822
0.34036062 0.83669099 0.58076670
0.50529220 0.99997923 0.27097659
0.33980405 0.83406217 0.45512892
0.50529220 0.99997923 0.38975868
0.33862553 0.83331256 0.33036764
0.50388993 0.99844413 0.51089085
0.33862553 0.83331256 0.21158555
0.51484356 0.01146823 0.62998081
0.67757313 0.17191038 0.58182618
0.83862553 0.33331256 0.27097659
0.67022769 0.16496509 0.45579294
0.83862553 0.33331256 0.38975868
0.67195887 0.16664589 0.33036764
0.83951019 0.33319027 0.50794674
0.67195887 0.16664589 0.21158555
0.84400439 0.34303778 0.62816876
0.67196375 0.50104823 0.58114897
0.83862553 0.66664589 0.27097659
0.67242415 0.49949284 0.45554494
0.83862553 0.66664589 0.38975868
0.67195887 0.49997923 0.33036764
0.83595743 0.66477784 0.51082517
0.67195887 0.49997923 0.21158555
0.84507867 0.67717433 0.63059148
0.66539115 0.82954731 0.58358242
0.83862553 0.99997923 0.27097659
0.67295048 0.83387145 0.45645884
0.83862553 0.99997923 0.38975868
0.67195887 0.83331256 0.33036764
0.83942217 0.00169052 0.50979173
0.67195887 0.83331256 0.21158555
0.82626518 0.99154470 0.62976854
0.10109085 0.26689065 0.57004267
0.26599220 0.23927923 0.27097659
0.07792553 0.09401256 0.27097659
0.23597302 0.06590545 0.57092632
0.10584440 0.26725995 0.45061473
0.26599220 0.23927923 0.38975868
0.07792553 0.09401256 0.38975868
0.23847259 0.06656682 0.45017279
0.09932553 0.26067923 0.33036764
0.27152460 0.23266326 0.51050652
0.07099491 0.10001512 0.50908946
0.24459220 0.07261256 0.33036764
0.09932553 0.26067923 0.21158555
0.26940527 0.23715584 0.63032948
0.07628678 0.10084249 0.62860419
0.24459220 0.07261256 0.21158555
0.10269964 0.60553595 0.57031105
0.26599220 0.57261256 0.27097659
0.07792553 0.42734589 0.27097659
0.23569481 0.39739605 0.57222947
0.10664551 0.60156007 0.45039691
0.26599220 0.57261256 0.38975868
0.07792553 0.42734589 0.38975868
0.23765212 0.39903120 0.45067846
0.09932553 0.59401256 0.33036764
0.27125202 0.56554940 0.51036081
0.07234631 0.43518906 0.50946066
0.24459220 0.40594589 0.33036764
0.09932553 0.59401256 0.21158555
0.26973493 0.57409291 0.62973515
0.08432898 0.43894992 0.62717598
0.24459220 0.40594589 0.21158555
0.10526950 0.93538739 0.56936941
0.26599220 0.90594589 0.27097659
0.07792553 0.76067923 0.27097659
0.23938526 0.73325514 0.57078990
0.10601926 0.93446875 0.45034608
0.26599220 0.90594589 0.38975868
0.07792553 0.76067923 0.38975868
0.23879660 0.73358193 0.45019775
0.09932553 0.92734589 0.33036764
0.27336798 0.90020628 0.50929002
0.07254618 0.76839132 0.50941067
0.24459220 0.73927923 0.33036764
0.09932553 0.92734589 0.21158555
0.27333027 0.90918194 0.62739494
0.08226866 0.77321674 0.62879776
0.24459220 0.73927923 0.21158555
0.43894124 0.26342485 0.57132796
0.59932553 0.23927923 0.27097659
0.41125887 0.09401256 0.27097659
0.57428411 0.06982359 0.57162294
0.43893126 0.26727857 0.45025936
0.59932553 0.23927923 0.38975868
0.41125887 0.09401256 0.38975868
0.57212459 0.06672912 0.44979715
0.43265887 0.26067923 0.33036764
0.60702888 0.23431912 0.50958751
0.40507231 0.10101503 0.51029292
0.57792553 0.07261256 0.33036764
0.43265887 0.26067923 0.21158555
0.61307410 0.25123073 0.62657013
0.40184720 0.08720674 0.63067672
0.57792553 0.07261256 0.21158555
0.43626851 0.59813903 0.57019719
0.59932553 0.57261256 0.27097659
0.41125887 0.42734589 0.27097659
0.56847251 0.40065526 0.57025635
0.43862273 0.59958229 0.45018805
0.59932553 0.57261256 0.38975868
0.41125887 0.42734589 0.38975868
0.57113463 0.39945747 0.45076055
0.43265887 0.59401256 0.33036764
0.60571174 0.56538503 0.50970770
0.40314648 0.43218068 0.51031699
0.57792553 0.40594589 0.33036764
0.43265887 0.59401256 0.21158555
0.60796587 0.57706158 0.62801798
0.41078623 0.43266793 0.63141038
0.57792553 0.40594589 0.21158555
0.44115806 0.93608431 0.56836245
0.59932553 0.90594589 0.27097659
0.41125887 0.76067923 0.27097659
0.56748989 0.72951069 0.57065145
0.43978152 0.93462878 0.45064255
0.59932553 0.90594589 0.38975868
0.41125887 0.76067923 0.38975868
0.57095271 0.73198031 0.45062270
0.43265887 0.92734589 0.33036764
0.60541752 0.89879852 0.51030673
0.40506229 0.76688255 0.50872130
0.57792553 0.73927923 0.33036764
0.43265887 0.92734589 0.21158555
0.59101093 0.89599600 0.62984634
0.41545463 0.77039248 0.62773820
0.57792553 0.73927923 0.21158555
0.77628100 0.27068295 0.56972764
0.93265887 0.23927923 0.27097659
0.74459220 0.09401256 0.27097659
0.90274071 0.06247903 0.56920188
0.77323942 0.26767341 0.45032801
0.93265887 0.23927923 0.38975868
0.74459220 0.09401256 0.38975868
0.90402525 0.06516770 0.45076181
0.76599220 0.26067923 0.33036764
0.93877101 0.23196505 0.50903118
0.73837762 0.10105186 0.50987513
0.91125887 0.07261256 0.33036764
0.76599220 0.26067923 0.21158555
0.92406261 0.22778798 0.62673296
0.75023025 0.10509786 0.62990027
0.91125887 0.07261256 0.21158555
0.77522118 0.59973517 0.56993858
0.93265887 0.57261256 0.27097659
0.74459220 0.42734589 0.27097659
0.90849377 0.39931507 0.56994698
0.77256479 0.60059354 0.45063780
0.93265887 0.57261256 0.38975868
0.74459220 0.42734589 0.38975868
0.90551007 0.40011313 0.44987871
0.76599220 0.59401256 0.33036764
0.93976638 0.56760051 0.50946101
0.73880802 0.43423727 0.50947297
0.91125887 0.40594589 0.33036764
0.76599220 0.59401256 0.21158555
0.92725723 0.56363376 0.62877946
0.73793300 0.42728687 0.62914907
0.91125887 0.40594589 0.21158555
0.76718708 0.93118231 0.57191637
0.93265887 0.90594589 0.27097659
0.74459220 0.76067923 0.27097659
0.90532393 0.73554154 0.57190062
0.77171824 0.93309124 0.45002224
0.93265887 0.90594589 0.38975868
0.74459220 0.76067923 0.38975868
0.90466962 0.73304017 0.45018501
0.76599220 0.92734589 0.33036764
0.93795983 0.89886378 0.51010493
0.73682979 0.76558474 0.51031882
0.91125887 0.73927923 0.33036764
0.76599220 0.92734589 0.21158555
0.94005442 0.91289246 0.62966465
0.73447378 0.75526528 0.63073484
0.91125887 0.73927923 0.21158555
0.46614630 0.63009404 0.69826502
0.11929368 0.30546825 0.69874734
0.13003224 0.63827386 0.70037724
0.14889740 0.97001644 0.70159622
0.47178898 0.27044395 0.69592251
0.56269389 0.05527501 0.69505652
0.88121338 0.35736385 0.69986720
0.89556077 0.71447478 0.69590177
0.78595951 0.95039625 0.69679011
0.54061339 0.63687712 0.79136002
0.43284144 0.63702826 0.83642265
0.37129659 0.51635288 0.83857370
0.48288934 0.66526655 0.90424739
0.34760488 0.73487838 0.81473074
0.62537472 0.57867079 0.80201263
0.34340685 0.49703450 0.79869907
0.41970816 0.45827733 0.85154983
0.30930313 0.51565456 0.86669388
0.53285646 0.60900594 0.91788126
0.52038850 0.73491763 0.90350260
0.42516981 0.67000013 0.93469192
0.28419691 0.73903254 0.84193136
0.38212206 0.80585815 0.81453890
0.31977192 0.72094583 0.77417439
0.50981151 0.63146782 0.73191061
0.07141439 0.35143182 0.71232353
0.16047267 0.58222548 0.71736621
0.19150996 0.92532886 0.72036221
0.50137247 0.20902884 0.70690752
0.62526455 0.03130155 0.70785377
0.90467507 0.30018652 0.71891273
0.95981380 0.69360944 0.70777878
0.81154930 0.89036775 0.71191964
0.60976822 0.50161330 0.79966526
0.68071044 0.59586516 0.77149111
0.65544379 0.59944111 0.84109293
position of ions in cartesian coordinates (Angst):
13.83290387 2.26236628 14.37083331
2.37910943 4.61149259 6.71153734
0.10136891 2.31169245 11.27403236
2.37910943 4.61149259 9.65352740
0.07321939 2.30560255 8.18253249
2.39268882 4.64674158 12.63813741
0.07321939 2.30560255 5.24054244
2.27253193 4.44065921 15.58448514
0.07569481 6.94816060 14.40183809
2.37910943 9.22327255 6.71153734
0.09702835 6.95345289 11.28764235
2.37910943 9.22327255 9.65352740
0.07321939 6.91738264 8.18253249
2.44119441 9.29712905 12.64404829
0.07321939 6.91738264 5.24054244
2.26171823 9.18890875 15.57830925
0.06250253 11.59901653 14.42488442
2.37910943 13.83505264 6.71153734
0.06298193 11.51945503 11.29605033
2.37910943 13.83505264 9.65352740
0.07321939 11.52916259 8.18253249
2.41303286 0.02606620 12.60560470
0.07321939 11.52916259 5.24054244
2.26013782 13.79824427 15.59032666
4.66059767 2.24423617 14.44425867
6.99088939 4.61149259 6.71153734
4.70732515 2.34274213 11.30869190
6.99088939 4.61149259 9.65352740
4.68499934 2.30560255 8.18253249
7.03370769 4.64845052 12.66203503
4.68499934 2.30560255 5.24054244
6.83358323 4.51157446 15.60967688
4.63253490 6.89723410 14.45289847
6.99088939 9.22327255 6.71153734
4.69283097 6.92674017 11.31055247
6.99088939 9.22327255 9.65352740
4.68499934 6.91738264 8.18253249
6.99779917 9.23273730 12.62796917
4.68499934 6.91738264 5.24054244
6.84753423 9.10210831 15.59361585
4.70900490 11.57590432 14.38440639
6.99088939 13.83505264 6.71153734
4.70130457 11.53953370 11.27261489
6.99088939 13.83505264 9.65352740
4.68499934 11.52916259 8.18253249
6.97148850 13.81381401 12.65372414
4.68499934 11.52916259 5.24054244
7.12303570 0.15866686 15.60333950
9.37445463 2.37843856 14.41064755
11.60266934 4.61149259 6.71153734
9.27282797 2.28234811 11.28906131
11.60266934 4.61149259 9.65352740
9.29677943 2.30560255 8.18253249
11.61490891 4.60980067 12.58080454
9.29677943 2.30560255 5.24054244
11.67708770 4.74604432 15.55845872
9.29684695 6.93217262 14.39387444
11.60266934 9.22327255 6.71153734
9.30321674 6.91065327 11.28291885
11.60266934 9.22327255 9.65352740
9.29677943 6.91738264 8.18253249
11.56575527 9.19742744 12.65209738
9.29677943 6.91738264 5.24054244
11.69195073 9.36893709 15.61846455
9.20591279 11.47706908 14.45414604
11.60266934 13.83505264 6.71153734
9.31049869 11.53689503 11.30555429
11.60266934 13.83505264 9.65352740
9.29677943 11.52916259 8.18253249
11.61369113 0.02338892 12.62650118
9.29677943 11.52916259 5.24054244
11.43165970 13.71835805 15.59808201
1.39862628 3.69252289 14.11879405
3.68009252 3.31050950 6.71153734
1.07812620 1.30069573 6.71153734
3.26476696 0.91182431 14.14068026
1.46439326 3.69763228 11.16080761
3.68009252 3.31050950 9.65352740
1.07812620 1.30069573 9.65352740
3.29934936 0.92097459 11.14986166
1.37420248 3.60658578 8.18253249
3.75663516 3.21897531 12.64420507
0.98223872 1.38374319 12.60910738
3.38401625 1.00461946 8.18253249
1.37420248 3.60658578 5.24054244
3.72731351 3.28113168 15.61197535
1.05545354 1.39519014 15.56924343
3.38401625 1.00461946 5.24054244
1.42088444 8.37779575 14.12544127
3.68009252 7.92228946 6.71153734
1.07812620 5.91247569 6.71153734
3.26091783 5.49810947 14.17295662
1.47547689 8.32278810 11.15541265
3.68009252 7.92228946 9.65352740
1.07812620 5.91247569 9.65352740
3.28799788 5.52073232 11.16238607
1.37420248 8.21836573 8.18253249
3.75286392 7.82456824 12.64059613
1.00093580 6.02098861 12.61830125
3.38401625 5.61639941 8.18253249
1.37420248 8.21836573 5.24054244
3.73187447 7.94277060 15.59725501
1.16672011 6.07302139 15.53386959
3.38401625 5.61639941 5.24054244
1.45643932 12.94140257 14.10211877
3.68009252 12.53406941 6.71153734
1.07812620 10.52425578 6.71153734
3.31197646 10.14483417 14.13730141
1.46681251 12.92869288 11.15415370
3.68009252 12.53406941 9.65352740
1.07812620 10.52425578 9.65352740
3.30383215 10.14935542 11.15047986
1.37420248 12.83014569 8.18253249
3.78213895 12.45465995 12.61407484
1.00370107 10.63095517 12.61706310
3.38401625 10.22817950 8.18253249
1.37420248 12.83014569 5.24054244
3.78161722 12.57884126 15.53929278
1.13821488 10.69771649 15.57403777
3.38401625 10.22817950 5.24054244
6.07290130 3.64457236 14.15062806
8.29187248 3.31050950 6.71153734
5.68990629 1.30069573 6.71153734
7.94541592 0.96603311 14.15793411
6.07276322 3.69788989 11.15200582
8.29187248 3.31050950 9.65352740
5.68990629 1.30069573 9.65352740
7.91553823 0.92322006 11.14055782
5.98598257 3.60658578 8.18253249
8.39845094 3.24188469 12.62144306
5.60431313 1.39757729 12.63891463
7.99579620 1.00461946 8.18253249
5.98598257 3.60658578 5.24054244
8.48208862 3.47586257 15.51886392
5.55969264 1.20653490 15.62057577
7.99579620 1.00461946 5.24054244
6.03592317 8.27545685 14.12262119
8.29187248 7.92228946 6.71153734
5.68990629 5.91247569 6.71153734
7.86501046 5.54320174 14.12408647
6.06849460 8.29542484 11.15023961
8.29187248 7.92228946 9.65352740
5.68990629 5.91247569 9.65352740
7.90184179 5.52662991 11.16441927
5.98598257 8.21836573 8.18253249
8.38022786 7.82229412 12.62441993
5.57766862 5.97936665 12.63951080
7.99579620 5.61639941 8.18253249
5.98598257 8.21836573 5.24054244
8.41141452 7.98384316 15.55472421
5.68336716 5.98610792 15.63874704
7.99579620 5.61639941 5.24054244
6.10357175 12.95104470 14.07717843
8.29187248 12.53406941 6.71153734
5.68990629 10.52425578 6.71153734
7.85141557 10.09302843 14.13387229
6.08452685 12.93090695 11.16149665
8.29187248 12.53406941 9.65352740
5.68990629 10.52425578 9.65352740
7.89932487 10.12719646 11.16100501
5.98598257 12.83014569 8.18253249
8.37615723 12.43518312 12.63925668
5.60417450 10.61008082 12.59998881
7.99579620 10.22817950 8.18253249
5.98598257 12.83014569 5.24054244
8.17683716 12.39640930 15.60000896
5.74795606 10.65864189 15.54779463
7.99579620 10.22817950 5.24054244
10.74011157 3.74499065 14.11099140
12.90365257 3.31050950 6.71153734
10.30168625 1.30069573 6.71153734
12.48972465 0.86441862 14.09796940
10.69803028 3.70335264 11.15370614
12.90365257 3.31050950 9.65352740
10.30168625 1.30069573 9.65352740
12.50749670 0.90161729 11.16445048
10.59776252 3.60658578 8.18253249
12.98821611 3.20931533 12.60766390
10.21570542 1.39808684 12.62856682
12.60757629 1.00461946 8.18253249
10.59776252 3.60658578 5.24054244
12.78472039 3.15152415 15.52289688
10.37969059 1.45406463 15.60134469
12.60757629 1.00461946 5.24054244
10.72544860 8.29753999 14.11621595
12.90365257 7.92228946 6.71153734
10.30168625 5.91247569 6.71153734
12.56932020 5.52465976 14.11642400
10.68869654 8.30941583 11.16137900
12.90365257 7.92228946 9.65352740
10.30168625 5.91247569 9.65352740
12.52803969 5.53570119 11.14257789
10.59776252 8.21836573 8.18253249
13.00198739 7.85294604 12.61830992
10.22166015 6.00782027 12.61860614
12.60757629 5.61639941 8.18253249
10.59776252 8.21836573 5.24054244
12.82891904 7.79806471 15.57358451
10.20955395 5.91165912 15.58273900
12.60757629 5.61639941 5.24054244
10.61429410 12.88322386 14.16520178
12.90365257 12.53406941 6.71153734
10.30168625 10.52425578 6.71153734
12.52546438 10.17646729 14.16481168
10.67698423 12.90963456 11.14613284
12.90365257 12.53406941 9.65352740
10.30168625 10.52425578 9.65352740
12.51641178 10.14185999 11.15016432
10.59776252 12.83014569 8.18253249
12.97699315 12.43608601 12.63425850
10.19429067 10.59212518 12.63955612
12.60757629 10.22817950 8.18253249
10.59776252 12.83014569 5.24054244
13.00597252 12.63017757 15.59550886
10.16169447 10.44935194 15.62201529
12.60757629 10.22817950 5.24054244
6.44929255 8.71756528 17.29460008
1.65046862 4.22625710 17.30654617
1.79904025 8.83073587 17.34691547
2.06004615 13.42050725 17.37710711
6.52736095 3.74168400 17.23658089
7.78506128 0.76474856 17.21513209
12.19188672 4.94425037 17.33428281
12.39038774 9.88500150 17.23606720
10.87401705 13.14905525 17.25806957
7.47957006 8.81141149 19.60037332
5.98850849 8.81350257 20.71648274
5.13701456 7.14391765 20.76975986
6.68093820 9.20418891 22.39636319
4.80923170 10.16729225 20.17921838
8.65227188 8.00610713 19.86421674
4.75115053 6.87664130 19.78214662
5.80680509 6.34042267 21.09115213
4.27931397 7.13425616 21.46623935
7.37225030 8.42580424 22.73404633
7.19975183 10.16783528 22.37791626
5.88236888 9.26967960 23.15041209
3.93196088 10.22476646 20.85292225
5.28678862 11.14932150 20.17446689
4.42415324 9.97453068 19.17472032
7.05341558 8.73657199 18.12793271
0.98804237 4.86217872 17.64280070
2.22019395 8.05528747 17.76769759
2.64960541 12.80223939 17.84190240
6.93665859 2.89198507 17.50865718
8.65074764 0.43306759 17.53209386
12.51648718 4.15318257 17.80600174
13.27935026 9.59632243 17.53023651
11.22806049 12.31854055 17.63279717
8.43635064 6.93999055 19.80607717
9.41786038 8.24399708 19.10826095
9.06828769 8.29347157 20.83215605
--------------------------------------------------------------------------------------------------------
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 808353. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 37246. 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 1765 (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) : 0.2517670E+05 (-0.8049677E+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 = 611294.60589330
-Hartree energ DENC = -775890.89367869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.76734280
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = -0.00935099
eigenvalues EBANDS = -5768.47115428
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25176.69599107 eV
energy without entropy = 25176.70534205 energy(sigma->0) = 25176.69910806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2484
total energy-change (2. order) :-0.2281953E+05 (-0.2169207E+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 = 611294.60589330
-Hartree energ DENC = -775890.89367869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.76734280
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = -0.12949497
eigenvalues EBANDS = -28587.88118952
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2357.16581184 eV
energy without entropy = 2357.29530681 energy(sigma->0) = 2357.20897683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2628
total energy-change (2. order) :-0.4563377E+04 (-0.4512485E+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 = 611294.60589330
-Hartree energ DENC = -775890.89367869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.76734280
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.17602869
eigenvalues EBANDS = -33151.56330746
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2206.21078243 eV
energy without entropy = -2206.38681112 energy(sigma->0) = -2206.26945866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) :-0.4426935E+03 (-0.4413472E+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 = 611294.60589330
-Hartree energ DENC = -775890.89367869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.76734280
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.27690582
eigenvalues EBANDS = -33594.35769794
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2648.90429579 eV
energy without entropy = -2649.18120161 energy(sigma->0) = -2648.99659773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3618
total energy-change (2. order) :-0.6198630E+02 (-0.6196842E+02)
number of electron 1828.9999208 magnetization
augmentation part 367.3976249 magnetization
Broyden mixing:
rms(total) = 0.19142E+02 rms(broyden)= 0.19139E+02
rms(prec ) = 0.19981E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -775890.89367869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.76734280
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.27183762
eigenvalues EBANDS = -33656.33892749
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2710.89059353 eV
energy without entropy = -2711.16243115 energy(sigma->0) = -2710.98120607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3123
total energy-change (2. order) : 0.5880962E+03 (-0.4308937E+03)
number of electron 1828.9999511 magnetization
augmentation part 386.0950291 magnetization
Broyden mixing:
rms(total) = 0.10245E+02 rms(broyden)= 0.10233E+02
rms(prec ) = 0.11483E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7264
0.7264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -776615.57410529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8878.52459961
PAW double counting = 167541.60659804 -166661.52644175
entropy T*S EENTRO = 0.22107212
eigenvalues EBANDS = -32156.10306972
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2122.79442985 eV
energy without entropy = -2123.01550197 energy(sigma->0) = -2122.86812056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4535155E+02 (-0.1631127E+03)
number of electron 1828.9999484 magnetization
augmentation part 371.0685683 magnetization
Broyden mixing:
rms(total) = 0.10024E+02 rms(broyden)= 0.10016E+02
rms(prec ) = 0.15524E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5242
0.7164 0.3321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -776795.79272398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8861.58669751
PAW double counting = 177769.66495314 -176849.21772613
entropy T*S EENTRO = -0.13128201
eigenvalues EBANDS = -32044.31281667
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2168.14598100 eV
energy without entropy = -2168.01469899 energy(sigma->0) = -2168.10222033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3330
total energy-change (2. order) : 0.2670018E+02 (-0.7356610E+02)
number of electron 1828.9999367 magnetization
augmentation part 353.5609260 magnetization
Broyden mixing:
rms(total) = 0.62387E+01 rms(broyden)= 0.62306E+01
rms(prec ) = 0.65723E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6528
1.2639 0.4812 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -777279.06761941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8859.94918441
PAW double counting = 180770.90185848 -179825.04447669
entropy T*S EENTRO = 0.33046858
eigenvalues EBANDS = -31558.57213668
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2141.44580418 eV
energy without entropy = -2141.77627276 energy(sigma->0) = -2141.55596038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3204
total energy-change (2. order) : 0.6072744E+02 (-0.2440561E+02)
number of electron 1828.9999358 magnetization
augmentation part 353.2695436 magnetization
Broyden mixing:
rms(total) = 0.34041E+01 rms(broyden)= 0.34006E+01
rms(prec ) = 0.36742E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7988
1.7888 0.6988 0.4673 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -776957.54987453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8857.72681657
PAW double counting = 190535.16801986 -189546.77706696
entropy T*S EENTRO = 0.02810005
eigenvalues EBANDS = -31859.37127714
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.71836501 eV
energy without entropy = -2080.74646506 energy(sigma->0) = -2080.72773169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) : 0.9373745E+01 (-0.1691121E+02)
number of electron 1828.9999417 magnetization
augmentation part 354.9832315 magnetization
Broyden mixing:
rms(total) = 0.25345E+01 rms(broyden)= 0.25307E+01
rms(prec ) = 0.27326E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7997
2.0396 0.8432 0.2360 0.4399 0.4399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -777525.05278008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8857.65306559
PAW double counting = 199406.38642049 -198336.89884010
entropy T*S EENTRO = 0.20206215
eigenvalues EBANDS = -31363.69146514
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2071.34461996 eV
energy without entropy = -2071.54668211 energy(sigma->0) = -2071.41197401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3141
total energy-change (2. order) : 0.4367074E+01 (-0.4751751E+01)
number of electron 1828.9999423 magnetization
augmentation part 353.2756209 magnetization
Broyden mixing:
rms(total) = 0.15223E+01 rms(broyden)= 0.15207E+01
rms(prec ) = 0.17001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8137
1.8655 1.2139 0.2373 0.5516 0.5516 0.4623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -777430.27865719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8858.91207892
PAW double counting = 203321.74446310 -202182.60662151
entropy T*S EENTRO = 0.02109137
eigenvalues EBANDS = -31524.82681755
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2066.97754572 eV
energy without entropy = -2066.99863709 energy(sigma->0) = -2066.98457618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) :-0.5302862E+00 (-0.3310491E+01)
number of electron 1828.9999400 magnetization
augmentation part 351.8132991 magnetization
Broyden mixing:
rms(total) = 0.15826E+01 rms(broyden)= 0.15788E+01
rms(prec ) = 0.17916E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8026
1.7345 1.7345 0.6540 0.5161 0.4259 0.2377 0.3155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -777594.56713476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8860.65021965
PAW double counting = 203857.50484872 -202656.23005897
entropy T*S EENTRO = 0.04529924
eigenvalues EBANDS = -31424.96792293
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2067.50783191 eV
energy without entropy = -2067.55313115 energy(sigma->0) = -2067.52293165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3141
total energy-change (2. order) : 0.1063018E+01 (-0.2101784E+01)
number of electron 1828.9999379 magnetization
augmentation part 351.2556421 magnetization
Broyden mixing:
rms(total) = 0.11642E+01 rms(broyden)= 0.11594E+01
rms(prec ) = 0.13036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7679
1.8296 1.8296 0.7048 0.4683 0.4683 0.2369 0.3029 0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -777672.41797993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8862.85896063
PAW double counting = 204584.64817728 -203330.52666063
entropy T*S EENTRO = -0.01882814
eigenvalues EBANDS = -31401.04539978
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2066.44481343 eV
energy without entropy = -2066.42598529 energy(sigma->0) = -2066.43853739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3267
total energy-change (2. order) : 0.1168404E+01 (-0.1129007E+01)
number of electron 1828.9999395 magnetization
augmentation part 351.2827076 magnetization
Broyden mixing:
rms(total) = 0.63941E+00 rms(broyden)= 0.63566E+00
rms(prec ) = 0.72140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7600
1.8961 1.8961 0.6937 0.5560 0.5560 0.3759 0.3759 0.2373 0.2531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -777701.19539246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8864.20134169
PAW double counting = 205024.34444084 -203747.19106726
entropy T*S EENTRO = -0.05176937
eigenvalues EBANDS = -31395.44088006
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2065.27640948 eV
energy without entropy = -2065.22464011 energy(sigma->0) = -2065.25915303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3159
total energy-change (2. order) : 0.4088700E+00 (-0.3600186E+00)
number of electron 1828.9999396 magnetization
augmentation part 351.3699583 magnetization
Broyden mixing:
rms(total) = 0.54837E+00 rms(broyden)= 0.54640E+00
rms(prec ) = 0.66088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7780
2.2657 1.6437 1.0289 0.6745 0.5107 0.5107 0.3625 0.2380 0.2728 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -777707.94648520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8865.75995349
PAW double counting = 205500.89829862 -204203.90284270
entropy T*S EENTRO = -0.06685071
eigenvalues EBANDS = -31409.66653011
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.86753948 eV
energy without entropy = -2064.80068877 energy(sigma->0) = -2064.84525591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) : 0.1751988E+00 (-0.3346418E+00)
number of electron 1828.9999400 magnetization
augmentation part 351.3926107 magnetization
Broyden mixing:
rms(total) = 0.54816E+00 rms(broyden)= 0.54592E+00
rms(prec ) = 0.63842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7610
2.3643 1.6734 1.1790 0.6341 0.5560 0.5560 0.3330 0.3077 0.3077 0.2377
0.2221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -777749.38416732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8867.60302563
PAW double counting = 206046.60270322 -204726.46791245
entropy T*S EENTRO = -0.06582341
eigenvalues EBANDS = -31393.03708345
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.69234065 eV
energy without entropy = -2064.62651724 energy(sigma->0) = -2064.67039951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3141
total energy-change (2. order) : 0.2020928E+00 (-0.2388841E+00)
number of electron 1828.9999403 magnetization
augmentation part 351.2389025 magnetization
Broyden mixing:
rms(total) = 0.28000E+00 rms(broyden)= 0.27674E+00
rms(prec ) = 0.30962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7426
2.3494 1.8612 1.1703 0.5967 0.5967 0.5837 0.3803 0.3803 0.2708 0.2708
0.2381 0.2129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -777782.49528520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.32708427
PAW double counting = 206187.29022965 -204856.87372069
entropy T*S EENTRO = -0.09945560
eigenvalues EBANDS = -31370.69601742
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.49024786 eV
energy without entropy = -2064.39079226 energy(sigma->0) = -2064.45709600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) : 0.6277798E-01 (-0.2904442E-01)
number of electron 1828.9999401 magnetization
augmentation part 351.1624891 magnetization
Broyden mixing:
rms(total) = 0.14194E+00 rms(broyden)= 0.14147E+00
rms(prec ) = 0.16023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7484
2.2302 2.2302 1.0356 0.6999 0.6999 0.5246 0.5246 0.3961 0.3776 0.2808
0.2808 0.2380 0.2104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -777796.44143242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.76400495
PAW double counting = 206196.88942672 -204860.25960656
entropy T*S EENTRO = -0.11316468
eigenvalues EBANDS = -31363.32361503
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.42746988 eV
energy without entropy = -2064.31430521 energy(sigma->0) = -2064.38974832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3132
total energy-change (2. order) : 0.1924993E-01 (-0.1132395E-01)
number of electron 1828.9999402 magnetization
augmentation part 351.1315630 magnetization
Broyden mixing:
rms(total) = 0.11707E+00 rms(broyden)= 0.11687E+00
rms(prec ) = 0.13333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7682
2.3453 2.3453 0.9306 0.9306 0.9097 0.5523 0.5523 0.4829 0.3523 0.3523
0.2773 0.2773 0.2381 0.2084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -777816.09163246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.21677503
PAW double counting = 206186.49453775 -204843.30295422
entropy T*S EENTRO = -0.10932052
eigenvalues EBANDS = -31350.67254267
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.40821996 eV
energy without entropy = -2064.29889943 energy(sigma->0) = -2064.37177978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3123
total energy-change (2. order) : 0.7450960E-02 (-0.8263569E-02)
number of electron 1828.9999402 magnetization
augmentation part 351.1312243 magnetization
Broyden mixing:
rms(total) = 0.99977E-01 rms(broyden)= 0.99543E-01
rms(prec ) = 0.11713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7857
2.4366 2.4366 1.0553 1.0553 1.0212 0.6118 0.6118 0.4614 0.4614 0.2840
0.2840 0.3096 0.3096 0.2378 0.2084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -777839.88295832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.51429396
PAW double counting = 206184.13320283 -204836.33443197
entropy T*S EENTRO = -0.11653994
eigenvalues EBANDS = -31331.77125268
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.40076900 eV
energy without entropy = -2064.28422905 energy(sigma->0) = -2064.36192235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3249
total energy-change (2. order) : 0.3566098E-02 (-0.7526235E-02)
number of electron 1828.9999402 magnetization
augmentation part 351.1554288 magnetization
Broyden mixing:
rms(total) = 0.70588E-01 rms(broyden)= 0.70212E-01
rms(prec ) = 0.82150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8124
2.5979 2.5979 1.3462 1.1053 1.1053 0.5565 0.5565 0.6012 0.5293 0.3631
0.3631 0.2808 0.2808 0.2379 0.2676 0.2089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -777861.18702250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.70089351
PAW double counting = 206186.75756517 -204836.50757875
entropy T*S EENTRO = -0.12433311
eigenvalues EBANDS = -31313.09364435
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.39720290 eV
energy without entropy = -2064.27286979 energy(sigma->0) = -2064.35575853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3087
total energy-change (2. order) :-0.2115911E-02 (-0.3532278E-02)
number of electron 1828.9999402 magnetization
augmentation part 351.1579577 magnetization
Broyden mixing:
rms(total) = 0.60512E-01 rms(broyden)= 0.60328E-01
rms(prec ) = 0.70255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8198
2.6543 2.6543 1.5246 1.1319 1.1319 0.7454 0.5887 0.5887 0.4898 0.4898
0.3303 0.3303 0.2814 0.2814 0.2379 0.2674 0.2088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -777889.28431838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.84898741
PAW double counting = 206187.01098398 -204834.77996888
entropy T*S EENTRO = -0.11720359
eigenvalues EBANDS = -31287.13471648
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.39931881 eV
energy without entropy = -2064.28211522 energy(sigma->0) = -2064.36025095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) : 0.1180986E-02 (-0.1692915E-02)
number of electron 1828.9999403 magnetization
augmentation part 351.1380765 magnetization
Broyden mixing:
rms(total) = 0.36029E-01 rms(broyden)= 0.35873E-01
rms(prec ) = 0.45972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8287
2.7443 2.7443 1.6171 1.1055 1.1055 0.9976 0.6201 0.6201 0.5325 0.4534
0.4534 0.3287 0.3287 0.2808 0.2808 0.2380 0.2089 0.2576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -777908.76822035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.90321165
PAW double counting = 206192.93465768 -204839.91648469
entropy T*S EENTRO = -0.12580699
eigenvalues EBANDS = -31268.48241225
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.39813782 eV
energy without entropy = -2064.27233083 energy(sigma->0) = -2064.35620216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3141
total energy-change (2. order) :-0.1317679E-02 (-0.8112106E-03)
number of electron 1828.9999402 magnetization
augmentation part 351.1266383 magnetization
Broyden mixing:
rms(total) = 0.26339E-01 rms(broyden)= 0.26249E-01
rms(prec ) = 0.32989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8189
2.6780 2.6780 1.3843 1.3843 1.1594 1.1594 0.6188 0.6188 0.5935 0.4817
0.4817 0.4183 0.3175 0.3175 0.2815 0.2815 0.2380 0.2089 0.2574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -777926.77898811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.95474635
PAW double counting = 206188.60529838 -204835.06597465
entropy T*S EENTRO = -0.12057741
eigenvalues EBANDS = -31251.05087719
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.39945550 eV
energy without entropy = -2064.27887809 energy(sigma->0) = -2064.35926303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3123
total energy-change (2. order) :-0.1311482E-02 (-0.4351851E-03)
number of electron 1828.9999402 magnetization
augmentation part 351.1098531 magnetization
Broyden mixing:
rms(total) = 0.15976E-01 rms(broyden)= 0.15905E-01
rms(prec ) = 0.22348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8165
2.7864 2.1588 2.0665 1.2432 1.2432 1.1789 0.6535 0.6535 0.5631 0.5631
0.4968 0.4047 0.4047 0.3229 0.3229 0.2813 0.2813 0.2380 0.2089 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -777939.22314970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.95379496
PAW double counting = 206189.36072860 -204836.00001422
entropy T*S EENTRO = -0.11969763
eigenvalues EBANDS = -31238.42934612
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.40076699 eV
energy without entropy = -2064.28106935 energy(sigma->0) = -2064.36086777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2979
total energy-change (2. order) :-0.2036655E-02 (-0.1738127E-03)
number of electron 1828.9999402 magnetization
augmentation part 351.1128027 magnetization
Broyden mixing:
rms(total) = 0.14188E-01 rms(broyden)= 0.14149E-01
rms(prec ) = 0.19581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8194
2.7123 2.2452 2.2452 1.3189 1.3189 0.9251 0.9251 0.6266 0.6266 0.5639
0.5639 0.4512 0.4512 0.2815 0.2815 0.3193 0.3193 0.3275 0.2089 0.2380
0.2573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -777949.56319215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.96661378
PAW double counting = 206195.39295759 -204842.13818271
entropy T*S EENTRO = -0.12125125
eigenvalues EBANDS = -31227.99666602
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.40280364 eV
energy without entropy = -2064.28155239 energy(sigma->0) = -2064.36238656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) :-0.3286067E-02 (-0.1442496E-03)
number of electron 1828.9999402 magnetization
augmentation part 351.1037381 magnetization
Broyden mixing:
rms(total) = 0.10540E-01 rms(broyden)= 0.10495E-01
rms(prec ) = 0.15637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8570
2.7698 2.5524 2.5524 1.4339 1.4339 1.0139 1.0139 0.6174 0.6174 0.6143
0.6143 0.4968 0.4968 0.2814 0.2814 0.3626 0.3626 0.3176 0.3176 0.2089
0.2380 0.2576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -777964.75232703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.97238746
PAW double counting = 206197.15802688 -204844.31195117
entropy T*S EENTRO = -0.12031803
eigenvalues EBANDS = -31212.40882494
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.40608971 eV
energy without entropy = -2064.28577167 energy(sigma->0) = -2064.36598370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2790
total energy-change (2. order) :-0.4821727E-02 (-0.1638411E-03)
number of electron 1828.9999402 magnetization
augmentation part 351.1051100 magnetization
Broyden mixing:
rms(total) = 0.12706E-01 rms(broyden)= 0.12668E-01
rms(prec ) = 0.16525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8707
2.8104 2.7290 2.7290 1.3919 1.3919 1.2726 0.9727 0.7752 0.7752 0.5977
0.5977 0.4750 0.4595 0.4595 0.3736 0.2814 0.2814 0.3213 0.3213 0.2089
0.2380 0.2575 0.3049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -777986.37637697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.01114815
PAW double counting = 206196.47914173 -204843.71550671
entropy T*S EENTRO = -0.12212237
eigenvalues EBANDS = -31190.74411239
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.41091143 eV
energy without entropy = -2064.28878906 energy(sigma->0) = -2064.37020398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2736
total energy-change (2. order) :-0.2914852E-02 (-0.9154520E-04)
number of electron 1828.9999402 magnetization
augmentation part 351.1002285 magnetization
Broyden mixing:
rms(total) = 0.85532E-02 rms(broyden)= 0.85268E-02
rms(prec ) = 0.10335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8804
3.3848 2.4131 2.4131 1.7052 1.7052 1.2511 0.9081 0.9081 0.6509 0.6509
0.5580 0.5580 0.5504 0.4526 0.4526 0.2814 0.2814 0.2089 0.2380 0.3283
0.3283 0.3216 0.3216 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -778001.54197666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.04050220
PAW double counting = 206190.08822758 -204837.21966474
entropy T*S EENTRO = -0.12170718
eigenvalues EBANDS = -31175.71612461
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.41382629 eV
energy without entropy = -2064.29211910 energy(sigma->0) = -2064.37325722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2709
total energy-change (2. order) :-0.1484045E-02 (-0.4312553E-04)
number of electron 1828.9999402 magnetization
augmentation part 351.1047713 magnetization
Broyden mixing:
rms(total) = 0.54145E-02 rms(broyden)= 0.54011E-02
rms(prec ) = 0.70504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8880
3.5496 2.6841 2.0595 2.0595 1.4304 1.4304 0.9213 0.9213 0.7310 0.7310
0.6242 0.6242 0.5093 0.5093 0.4265 0.4265 0.2814 0.2814 0.2089 0.2380
0.3233 0.3233 0.2574 0.3362 0.3111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -778008.33575603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.05568167
PAW double counting = 206186.59779077 -204833.63229336
entropy T*S EENTRO = -0.12210916
eigenvalues EBANDS = -31169.03554136
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.41531033 eV
energy without entropy = -2064.29320117 energy(sigma->0) = -2064.37460728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2484
total energy-change (2. order) :-0.1677730E-02 (-0.2873403E-04)
number of electron 1828.9999402 magnetization
augmentation part 351.1033408 magnetization
Broyden mixing:
rms(total) = 0.54874E-02 rms(broyden)= 0.54635E-02
rms(prec ) = 0.67761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9146
4.1277 2.7206 2.2041 2.2041 1.3693 1.3693 0.9978 0.9978 0.8384 0.8384
0.6203 0.6203 0.4999 0.4999 0.5075 0.4050 0.4050 0.2814 0.2814 0.2089
0.2380 0.3229 0.3229 0.2574 0.3247 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -778015.75797207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.05181463
PAW double counting = 206184.13490016 -204831.32944118
entropy T*S EENTRO = -0.12165681
eigenvalues EBANDS = -31161.45154993
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.41698806 eV
energy without entropy = -2064.29533125 energy(sigma->0) = -2064.37643579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2601
total energy-change (2. order) :-0.9778009E-03 (-0.2153273E-04)
number of electron 1828.9999402 magnetization
augmentation part 351.1059508 magnetization
Broyden mixing:
rms(total) = 0.28172E-02 rms(broyden)= 0.27981E-02
rms(prec ) = 0.36956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9797
5.3818 2.9433 2.3070 2.3070 1.5620 1.5620 1.1280 0.9555 0.9555 0.6703
0.6703 0.5862 0.5862 0.5922 0.4675 0.4675 0.3853 0.3853 0.2814 0.2814
0.2089 0.2380 0.3233 0.3233 0.2574 0.3123 0.3123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -778020.27485166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.05295850
PAW double counting = 206182.72720866 -204829.94214474
entropy T*S EENTRO = -0.12185745
eigenvalues EBANDS = -31156.91619630
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.41796586 eV
energy without entropy = -2064.29610841 energy(sigma->0) = -2064.37734671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2322
total energy-change (2. order) :-0.9422556E-03 (-0.1334951E-04)
number of electron 1828.9999402 magnetization
augmentation part 351.1039246 magnetization
Broyden mixing:
rms(total) = 0.29953E-02 rms(broyden)= 0.29864E-02
rms(prec ) = 0.36100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0052
6.2381 2.8818 2.4256 2.4256 1.6286 1.6286 0.9517 0.9517 0.8669 0.8669
0.7566 0.6201 0.6201 0.5587 0.4962 0.4962 0.4291 0.4291 0.2814 0.2814
0.2089 0.2380 0.3235 0.3235 0.3302 0.3302 0.2574 0.2986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -778025.46075905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.04951588
PAW double counting = 206181.68629985 -204828.99517196
entropy T*S EENTRO = -0.12157778
eigenvalues EBANDS = -31151.63413219
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.41890812 eV
energy without entropy = -2064.29733033 energy(sigma->0) = -2064.37838219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1962
total energy-change (2. order) :-0.4440499E-03 (-0.3265751E-05)
number of electron 1828.9999402 magnetization
augmentation part 351.1049217 magnetization
Broyden mixing:
rms(total) = 0.16991E-02 rms(broyden)= 0.16958E-02
rms(prec ) = 0.21209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0251
6.7685 2.9187 2.4867 2.4867 1.6860 1.6860 1.0002 1.0002 0.9078 0.9078
0.8541 0.6330 0.6330 0.5401 0.5401 0.5119 0.4480 0.4480 0.2814 0.2814
0.3705 0.3705 0.2089 0.2380 0.3224 0.3224 0.2574 0.3098 0.3098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -778026.97848510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.05013871
PAW double counting = 206181.24385484 -204828.51022324
entropy T*S EENTRO = -0.12174946
eigenvalues EBANDS = -31150.15980504
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.41935217 eV
energy without entropy = -2064.29760271 energy(sigma->0) = -2064.37876901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1782
total energy-change (2. order) :-0.4252263E-03 (-0.1917243E-05)
number of electron 1828.9999402 magnetization
augmentation part 351.1051243 magnetization
Broyden mixing:
rms(total) = 0.12254E-02 rms(broyden)= 0.12232E-02
rms(prec ) = 0.16022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0358
7.0789 2.8811 2.5553 2.5553 1.6852 1.6852 1.1498 1.1498 0.9082 0.9082
0.9017 0.6560 0.6560 0.5765 0.5765 0.4732 0.4732 0.4781 0.4169 0.4169
0.2814 0.2814 0.2089 0.2380 0.3230 0.3230 0.2574 0.3553 0.3120 0.3120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -778027.91541378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.04840874
PAW double counting = 206181.01943493 -204828.28889436
entropy T*S EENTRO = -0.12161728
eigenvalues EBANDS = -31149.21861277
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.41977739 eV
energy without entropy = -2064.29816011 energy(sigma->0) = -2064.37923830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1791
total energy-change (2. order) :-0.3927914E-03 (-0.1945624E-05)
number of electron 1828.9999402 magnetization
augmentation part 351.1059495 magnetization
Broyden mixing:
rms(total) = 0.70279E-03 rms(broyden)= 0.69911E-03
rms(prec ) = 0.94110E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0566
7.4061 2.9503 2.5539 2.5539 1.7610 1.7610 1.3039 1.3039 1.0804 0.8899
0.8899 0.6581 0.6581 0.6100 0.6100 0.5484 0.5484 0.4826 0.4566 0.4566
0.2814 0.2814 0.2089 0.2380 0.3696 0.3696 0.3227 0.3227 0.2574 0.3104
0.3104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -778028.35866952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.04784454
PAW double counting = 206181.44745276 -204828.71128724
entropy T*S EENTRO = -0.12168018
eigenvalues EBANDS = -31148.78074768
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.42017019 eV
energy without entropy = -2064.29849001 energy(sigma->0) = -2064.37961013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1845
total energy-change (2. order) :-0.3427188E-03 (-0.1708816E-05)
number of electron 1828.9999402 magnetization
augmentation part 351.1055825 magnetization
Broyden mixing:
rms(total) = 0.57760E-03 rms(broyden)= 0.57670E-03
rms(prec ) = 0.72544E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0877
7.7234 2.9431 2.9431 2.4124 2.4124 1.5850 1.5850 1.1442 1.1442 0.9356
0.9356 0.6982 0.6982 0.6387 0.6387 0.6028 0.6028 0.4694 0.4694 0.4740
0.4740 0.2814 0.2814 0.2089 0.2380 0.3705 0.3705 0.3227 0.3227 0.2574
0.3106 0.3106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -778028.69376231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.04704881
PAW double counting = 206181.69671093 -204828.97221977
entropy T*S EENTRO = -0.12168381
eigenvalues EBANDS = -31148.43352389
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.42051290 eV
energy without entropy = -2064.29882910 energy(sigma->0) = -2064.37995164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1719
total energy-change (2. order) :-0.2067825E-03 (-0.1071904E-05)
number of electron 1828.9999402 magnetization
augmentation part 351.1057512 magnetization
Broyden mixing:
rms(total) = 0.49663E-03 rms(broyden)= 0.49623E-03
rms(prec ) = 0.59150E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1200
7.9992 3.6912 2.9600 2.5150 2.5150 1.6280 1.6280 1.1275 1.1275 0.9220
0.9220 0.8617 0.8617 0.6322 0.6322 0.6532 0.5695 0.5695 0.4687 0.4687
0.4662 0.4662 0.2814 0.2814 0.2089 0.2380 0.3704 0.3704 0.3227 0.3227
0.2574 0.3106 0.3106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -778028.84804389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.04638333
PAW double counting = 206182.51068393 -204829.77510783
entropy T*S EENTRO = -0.12169409
eigenvalues EBANDS = -31148.28985827
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.42071969 eV
energy without entropy = -2064.29902560 energy(sigma->0) = -2064.38015499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) :-0.8806816E-04 (-0.5718805E-06)
number of electron 1828.9999402 magnetization
augmentation part 351.1053241 magnetization
Broyden mixing:
rms(total) = 0.34918E-03 rms(broyden)= 0.34865E-03
rms(prec ) = 0.42357E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1416
8.1939 4.2834 2.9826 2.5380 2.5380 1.6683 1.6683 1.2448 1.2448 0.8922
0.8922 0.9066 0.9066 0.7039 0.6485 0.6485 0.5853 0.5853 0.5013 0.5013
0.4859 0.4608 0.4608 0.2814 0.2814 0.2089 0.2380 0.3702 0.3702 0.3227
0.3227 0.2574 0.3106 0.3106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -778028.90684476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.04572937
PAW double counting = 206182.48620876 -204829.74910177
entropy T*S EENTRO = -0.12165006
eigenvalues EBANDS = -31148.23206643
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.42080775 eV
energy without entropy = -2064.29915769 energy(sigma->0) = -2064.38025773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1521
total energy-change (2. order) :-0.3012642E-04 (-0.3379519E-06)
number of electron 1828.9999402 magnetization
augmentation part 351.1052630 magnetization
Broyden mixing:
rms(total) = 0.23934E-03 rms(broyden)= 0.23900E-03
rms(prec ) = 0.28014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
8.2965 4.6437 2.9162 2.5281 2.5281 1.7106 1.7106 1.2856 1.2856 0.9474
0.9474 0.9890 0.8645 0.8645 0.6446 0.6446 0.6334 0.5807 0.5807 0.4904
0.4904 0.4633 0.4633 0.4784 0.2814 0.2814 0.2089 0.2380 0.3707 0.3707
0.3227 0.3227 0.2574 0.3106 0.3106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -778028.93778242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.04536457
PAW double counting = 206182.65479884 -204829.91022565
entropy T*S EENTRO = -0.12164810
eigenvalues EBANDS = -31148.20826226
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.42083788 eV
energy without entropy = -2064.29918978 energy(sigma->0) = -2064.38028851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1395
total energy-change (2. order) :-0.1287780E-04 (-0.2003044E-06)
number of electron 1828.9999402 magnetization
augmentation part 351.1051347 magnetization
Broyden mixing:
rms(total) = 0.15903E-03 rms(broyden)= 0.15871E-03
rms(prec ) = 0.20247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
8.4509 5.0820 2.8799 2.5654 2.5654 1.7722 1.4612 1.4612 1.4963 1.0962
1.0962 0.8919 0.8919 0.9147 0.7447 0.6440 0.6440 0.5807 0.5807 0.5860
0.4907 0.4907 0.4571 0.4571 0.4449 0.2814 0.2814 0.2089 0.2380 0.3707
0.3707 0.3227 0.3227 0.2574 0.3106 0.3106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -778028.94108131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.04515911
PAW double counting = 206182.52692218 -204829.78092015
entropy T*S EENTRO = -0.12161877
eigenvalues EBANDS = -31148.20622894
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.42085076 eV
energy without entropy = -2064.29923198 energy(sigma->0) = -2064.38031117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1449
total energy-change (2. order) :-0.9223586E-05 (-0.1576282E-06)
number of electron 1828.9999402 magnetization
augmentation part 351.1051347 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 611294.60589330
-Hartree energ DENC = -778028.95598605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8870.04521044
PAW double counting = 206182.51043590 -204829.76176047
entropy T*S EENTRO = -0.12163280
eigenvalues EBANDS = -31148.19404414
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.42085998 eV
energy without entropy = -2064.29922718 energy(sigma->0) = -2064.38031571
--------------------------------------------------------------------------------------------------------
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 -80.8931 2 -81.6008 3 -81.4498 4 -81.3342 5 -81.6079
6 -81.6014 7 -81.9525 8 -80.9626 9 -80.8677 10 -81.5991
11 -81.4125 12 -81.3140 13 -81.6026 14 -81.5539 15 -81.9526
16 -81.0303 17 -80.9196 18 -81.5961 19 -81.4021 20 -81.3201
21 -81.5997 22 -81.5424 23 -81.9524 24 -81.0479 25 -81.0137
26 -81.6009 27 -81.4200 28 -81.3326 29 -81.5947 30 -81.5623
31 -81.9519 32 -80.9530 33 -80.9537 34 -81.5983 35 -81.4367
36 -81.3397 37 -81.5956 38 -81.5599 39 -81.9520 40 -80.8428
41 -80.8379 42 -81.6000 43 -81.4824 44 -81.3112 45 -81.6058
46 -81.5209 47 -81.9513 48 -80.9806 49 -80.9085 50 -81.5974
51 -81.4346 52 -81.3087 53 -81.6023 54 -81.5260 55 -81.9525
56 -81.0362 57 -80.9515 58 -81.6001 59 -81.4912 60 -81.3258
61 -81.6059 62 -81.5700 63 -81.9525 64 -81.0336 65 -80.9669
66 -81.6002 67 -81.4481 68 -81.3237 69 -81.5987 70 -81.5449
71 -81.9523 72 -80.9535 73 -74.7691 74 -75.1564 75 -75.1542
76 -74.7959 77 -74.7899 78 -74.5417 79 -74.5852 80 -74.7948
81 -74.8244 82 -74.6527 83 -74.6691 84 -74.8030 85 -74.3312
86 -74.3340 87 -74.3884 88 -74.3262 89 -74.8983 90 -75.1553
91 -75.1578 92 -74.8331 93 -74.7283 94 -74.5304 95 -74.5503
96 -74.8361 97 -74.8280 98 -74.6406 99 -74.6410 100 -74.8191
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-.280E+02 0.655E+02 -.363E+03 0.313E+02 -.725E+02 0.366E+03 -.329E+01 0.698E+01 -.227E+01 -.385E-04 -.395E-04 0.129E-03
-.696E+02 0.183E+02 -.367E+03 0.768E+02 -.209E+02 0.370E+03 -.714E+01 0.268E+01 -.266E+01 -.517E-06 -.505E-04 0.105E-03
-.242E+02 0.710E+02 -.373E+03 0.269E+02 -.775E+02 0.377E+03 -.271E+01 0.653E+01 -.397E+01 -.876E-05 0.224E-04 0.193E-03
-.685E+02 0.185E+02 -.363E+03 0.759E+02 -.209E+02 0.366E+03 -.735E+01 0.232E+01 -.247E+01 0.683E-05 0.209E-04 0.129E-03
-.272E+02 0.629E+02 -.369E+03 0.300E+02 -.698E+02 0.372E+03 -.289E+01 0.691E+01 -.317E+01 -.792E-05 0.194E-04 0.135E-03
-.140E+02 0.743E+02 -.206E+03 0.128E+02 -.804E+02 0.206E+03 0.109E+01 0.570E+01 0.391E+00 0.334E-04 -.146E-03 0.407E-04
-.618E+02 -.226E+01 -.212E+03 0.657E+02 0.349E+01 0.208E+03 -.399E+01 -.118E+01 0.384E+01 0.112E-03 0.382E-04 -.182E-07
-.522E+02 -.497E+01 -.201E+03 0.546E+02 0.636E+01 0.206E+03 -.224E+01 -.157E+01 -.502E+01 0.114E-03 0.185E-04 0.591E-04
-----------------------------------------------------------------------------------------------
-.121E+03 0.131E+03 0.360E+03 -.314E-11 -.378E-11 0.110E-10 0.121E+03 -.131E+03 -.360E+03 -.130E-02 -.471E-03 -.120E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.83290 2.26237 14.37083 0.000204 0.000573 0.007364
2.37911 4.61149 6.71154 0.006609 0.013810 -2.190420
0.10137 2.31169 11.27403 0.000769 0.000165 -0.006136
2.37911 4.61149 9.65353 -0.004545 -0.015583 0.587979
0.07322 2.30560 8.18253 -0.031198 0.009696 1.543240
2.39269 4.64674 12.63814 0.003256 -0.001312 -0.009055
0.07322 2.30560 5.24054 0.005270 -0.011813 3.223235
2.27253 4.44066 15.58449 0.014532 -0.001176 -0.005442
0.07569 6.94816 14.40184 -0.000486 0.006918 0.011484
2.37911 9.22327 6.71154 0.014465 -0.003399 -2.181180
0.09703 6.95345 11.28764 0.006099 -0.000902 -0.001904
2.37911 9.22327 9.65353 -0.072206 -0.145734 0.589057
0.07322 6.91738 8.18253 -0.014111 -0.045726 1.605006
2.44119 9.29713 12.64405 0.008650 -0.000993 -0.014436
0.07322 6.91738 5.24054 -0.004112 -0.005766 3.230431
2.26172 9.18891 15.57831 0.014549 0.004680 0.013282
0.06250 11.59902 14.42488 0.019624 0.008851 0.015957
2.37911 13.83505 6.71154 0.008932 0.006159 -2.178334
0.06298 11.51946 11.29605 0.001242 -0.001578 0.001915
2.37911 13.83505 9.65353 -0.006184 -0.086428 0.580710
0.07322 11.52916 8.18253 0.018104 0.023213 1.642999
2.41303 0.02607 12.60560 0.004529 0.000143 -0.004627
0.07322 11.52916 5.24054 0.014294 0.014916 3.225698
2.26014 13.79824 15.59033 -0.002342 -0.000681 0.035064
4.66060 2.24424 14.44426 0.003326 -0.002090 0.005461
6.99089 4.61149 6.71154 0.007276 0.010702 -2.185521
4.70733 2.34274 11.30869 0.002794 -0.002581 -0.009301
6.99089 4.61149 9.65353 -0.131920 -0.044427 0.654485
4.68500 2.30560 8.18253 -0.031365 -0.063024 1.689822
7.03371 4.64845 12.66204 -0.004348 0.002331 -0.009585
4.68500 2.30560 5.24054 -0.020058 -0.020224 3.222220
6.83358 4.51157 15.60968 -0.011969 -0.001794 0.017077
4.63253 6.89723 14.45290 0.007772 0.012676 0.017088
6.99089 9.22327 6.71154 0.004809 -0.009095 -2.179055
4.69283 6.92674 11.31055 0.006558 0.007731 0.002572
6.99089 9.22327 9.65353 0.030542 -0.070606 0.594419
4.68500 6.91738 8.18253 -0.004741 -0.000849 1.698006
6.99780 9.23274 12.62797 0.002831 0.002405 -0.008767
4.68500 6.91738 5.24054 0.000311 0.000181 3.233855
6.84753 9.10211 15.59362 -0.046786 0.017455 -0.234287
4.70900 11.57590 14.38441 0.004053 -0.001099 0.017461
6.99089 13.83505 6.71154 0.009687 -0.000177 -2.185494
4.70130 11.53953 11.27261 -0.001851 0.003575 0.001568
6.99089 13.83505 9.65353 0.092351 0.127450 0.595207
4.68500 11.52916 8.18253 -0.048388 -0.003628 1.524587
6.97149 13.81381 12.65372 -0.008770 -0.000685 -0.010797
4.68500 11.52916 5.24054 -0.010731 0.010854 3.226548
7.12304 0.15867 15.60334 0.006297 0.000316 0.018800
9.37445 2.37844 14.41065 -0.006898 -0.003890 0.004704
11.60267 4.61149 6.71154 -0.003857 0.004994 -2.174826
9.27283 2.28235 11.28906 -0.001016 0.004733 -0.002295
11.60267 4.61149 9.65353 0.082216 0.014449 0.476195
9.29678 2.30560 8.18253 0.016439 0.005441 1.611975
11.61491 4.60980 12.58080 -0.002301 0.004730 -0.000545
9.29678 2.30560 5.24054 0.010220 0.005272 3.223882
11.67709 4.74604 15.55846 0.001640 0.006033 0.002449
9.29685 6.93217 14.39387 -0.021602 0.026794 0.046537
11.60267 9.22327 6.71154 -0.011634 -0.008120 -2.186342
9.30322 6.91065 11.28292 -0.000811 -0.007143 0.003633
11.60267 9.22327 9.65353 0.084480 0.148051 0.669649
9.29678 6.91738 8.18253 -0.009056 0.011288 1.572000
11.56576 9.19743 12.65210 -0.030762 -0.018178 -0.068439
9.29678 6.91738 5.24054 -0.001142 0.002383 3.225315
11.69195 9.36894 15.61846 0.053120 0.062190 -0.116255
9.20591 11.47707 14.45415 -0.010602 -0.010033 0.009105
11.60267 13.83505 6.71154 -0.010611 -0.002381 -2.184898
9.31050 11.53690 11.30555 -0.000175 -0.004701 -0.007305
11.60267 13.83505 9.65353 -0.054881 -0.085184 0.576736
9.29678 11.52916 8.18253 -0.002015 0.015023 1.676548
11.61369 0.02339 12.62650 -0.001674 -0.003130 -0.014744
9.29678 11.52916 5.24054 0.003619 0.001428 3.225882
11.43166 13.71836 15.59808 -0.004908 -0.000959 0.015893
1.39863 3.69252 14.11879 -0.007119 -0.002060 -0.008413
3.68009 3.31051 6.71154 2.274699 -2.283626 -0.925982
1.07813 1.30070 6.71154 -2.284281 2.281589 -0.916763
3.26477 0.91182 14.14068 0.000032 0.000075 0.002890
1.46439 3.69763 11.16081 0.003425 -0.001764 0.001098
3.68009 3.31051 9.65353 1.889752 -1.885840 -0.294791
1.07813 1.30070 9.65353 -1.988734 1.989099 -0.305593
3.29935 0.92097 11.14986 -0.004786 0.002847 0.000603
1.37420 3.60659 8.18253 1.728103 1.733192 -0.136228
3.75664 3.21898 12.64421 0.000519 0.000491 -0.002491
0.98224 1.38374 12.60911 -0.006962 -0.000968 0.000185
3.38402 1.00462 8.18253 -1.719207 -1.708833 -0.177246
1.37420 3.60659 5.24054 -0.355692 -0.345537 -0.229581
3.72731 3.28113 15.61198 0.011236 -0.005864 -0.003911
1.05545 1.39519 15.56924 -0.004144 0.001178 0.002456
3.38402 1.00462 5.24054 0.364352 0.364298 -0.237018
1.42088 8.37780 14.12544 -0.014175 -0.002083 -0.018858
3.68009 7.92229 6.71154 2.272024 -2.279468 -0.925386
1.07813 5.91248 6.71154 -2.280500 2.283689 -0.917367
3.26092 5.49811 14.17296 0.007444 0.002874 -0.004533
1.47548 8.32279 11.15541 0.001703 0.004125 -0.003897
3.68009 7.92229 9.65353 1.901076 -1.906905 -0.303258
1.07813 5.91248 9.65353 -1.880281 1.943158 -0.337695
3.28800 5.52073 11.16239 -0.001436 0.000215 0.006682
1.37420 8.21837 8.18253 1.737720 1.737512 -0.140931
3.75286 7.82457 12.64060 -0.006796 0.001472 -0.002814
1.00094 6.02099 12.61830 -0.000282 -0.001673 -0.001110
3.38402 5.61640 8.18253 -1.739164 -1.735652 -0.141777
1.37420 8.21837 5.24054 -0.354034 -0.359867 -0.233311
3.73187 7.94277 15.59726 0.007034 -0.010959 0.002332
1.16672 6.07302 15.53387 -0.002197 0.000774 -0.013085
3.38402 5.61640 5.24054 0.357475 0.359655 -0.232451
1.45644 12.94140 14.10212 -0.003398 0.002824 -0.004822
3.68009 12.53407 6.71154 2.282360 -2.281874 -0.916985
1.07813 10.52426 6.71154 -2.282441 2.289185 -0.921167
3.31198 10.14483 14.13730 0.001535 0.008283 -0.011665
1.46681 12.92869 11.15415 0.002297 -0.000142 0.004687
3.68009 12.53407 9.65353 1.978976 -1.930211 -0.325370
1.07813 10.52426 9.65353 -1.915674 1.963209 -0.323803
3.30383 10.14936 11.15048 -0.005052 0.002202 0.000896
1.37420 12.83015 8.18253 1.726865 1.726425 -0.158191
3.78214 12.45466 12.61407 -0.004096 0.000306 -0.008022
1.00370 10.63096 12.61706 -0.002404 -0.002591 0.002704
3.38402 10.22818 8.18253 -1.699689 -1.708044 -0.176057
1.37420 12.83015 5.24054 -0.361259 -0.362217 -0.234382
3.78162 12.57884 15.53929 -0.005309 -0.000790 0.003575
1.13821 10.69772 15.57404 -0.024818 0.019848 -0.017202
3.38402 10.22818 5.24054 0.359975 0.349630 -0.237809
6.07290 3.64457 14.15063 -0.000646 -0.001307 -0.007691
8.29187 3.31051 6.71154 2.278830 -2.292012 -0.915703
5.68991 1.30070 6.71154 -2.285359 2.279437 -0.924572
7.94542 0.96603 14.15793 0.010237 0.004158 -0.004403
6.07276 3.69789 11.15201 0.006697 0.000964 -0.001410
8.29187 3.31051 9.65353 1.947290 -1.897128 -0.307800
5.68991 1.30070 9.65353 -1.916165 1.899053 -0.324719
7.91554 0.92322 11.14056 -0.001353 -0.005307 -0.003386
5.98598 3.60659 8.18253 1.757949 1.756645 -0.142314
8.39845 3.24188 12.62144 0.001451 -0.000672 0.005069
5.60431 1.39758 12.63891 -0.001076 0.006460 -0.001532
7.99580 1.00462 8.18253 -1.718439 -1.722674 -0.170464
5.98598 3.60659 5.24054 -0.343344 -0.344387 -0.228706
8.48209 3.47586 15.51886 0.000001 -0.001995 0.000733
5.55969 1.20653 15.62058 -0.007880 0.000613 -0.004721
7.99580 1.00462 5.24054 0.354852 0.352880 -0.230185
6.03592 8.27546 14.12262 -0.048932 -0.037779 -0.118189
8.29187 7.92229 6.71154 2.283027 -2.284265 -0.914831
5.68991 5.91248 6.71154 -2.286739 2.276866 -0.924580
7.86501 5.54320 14.12409 -0.005745 -0.005668 0.005236
6.06849 8.29542 11.15024 -0.002756 0.000526 -0.000040
8.29187 7.92229 9.65353 1.942538 -1.937842 -0.307695
5.68991 5.91248 9.65353 -1.904154 1.885737 -0.302485
7.90184 5.52663 11.16442 0.001935 0.001338 0.003547
5.98598 8.21837 8.18253 1.736259 1.729064 -0.154857
8.38023 7.82229 12.62442 0.003337 -0.003463 -0.000894
5.57767 5.97937 12.63951 0.000984 0.001046 -0.005500
7.99580 5.61640 8.18253 -1.722717 -1.722362 -0.150928
5.98598 8.21837 5.24054 -0.351928 -0.360732 -0.236983
8.41141 7.98384 15.55472 0.038842 -0.017163 -0.004884
5.68337 5.98611 15.63875 -0.004430 -0.015005 -0.012357
7.99580 5.61640 5.24054 0.357185 0.358930 -0.231925
6.10357 12.95104 14.07718 0.001120 -0.000247 -0.002601
8.29187 12.53407 6.71154 2.281896 -2.275700 -0.921258
5.68991 10.52426 6.71154 -2.290134 2.294191 -0.911816
7.85142 10.09303 14.13387 0.084000 0.059209 -0.076316
6.08453 12.93091 11.16150 0.001571 0.000528 -0.000112
8.29187 12.53407 9.65353 1.890672 -1.960061 -0.307019
5.68991 10.52426 9.65353 -1.943809 1.991847 -0.292413
7.89932 10.12720 11.16101 0.000896 0.004545 -0.004029
5.98598 12.83015 8.18253 1.732427 1.721409 -0.159732
8.37616 12.43518 12.63926 0.003983 -0.001640 0.005226
5.60417 10.61008 12.59999 0.005032 0.000185 -0.001652
7.99580 10.22818 8.18253 -1.741332 -1.749644 -0.140564
5.98598 12.83015 5.24054 -0.347608 -0.357965 -0.229299
8.17684 12.39641 15.60001 0.007726 -0.000253 -0.012427
5.74796 10.65864 15.54779 -0.050725 0.064849 -0.030775
7.99580 10.22818 5.24054 0.359710 0.351850 -0.233733
10.74011 3.74499 14.11099 0.002590 0.006849 0.006436
12.90365 3.31051 6.71154 2.299039 -2.296398 -0.912613
10.30169 1.30070 6.71154 -2.283666 2.277267 -0.917651
12.48972 0.86442 14.09797 0.000213 -0.001816 -0.001512
10.69803 3.70335 11.15371 -0.000390 -0.001910 -0.002161
12.90365 3.31051 9.65353 1.970091 -1.991626 -0.355948
10.30169 1.30070 9.65353 -1.904342 1.949684 -0.320208
12.50750 0.90162 11.16445 0.000354 -0.002402 0.004937
10.59776 3.60659 8.18253 1.713159 1.729685 -0.161136
12.98822 3.20932 12.60766 -0.001083 -0.002665 -0.000801
10.21571 1.39809 12.62857 -0.001459 0.000080 0.000306
12.60758 1.00462 8.18253 -1.732545 -1.727037 -0.147107
10.59776 3.60659 5.24054 -0.366406 -0.354477 -0.230468
12.78472 3.15152 15.52290 -0.000499 -0.001566 0.000634
10.37969 1.45406 15.60134 -0.007737 0.002610 -0.005263
12.60758 1.00462 5.24054 0.349372 0.359255 -0.227575
10.72545 8.29754 14.11622 0.015257 0.010669 0.008375
12.90365 7.92229 6.71154 2.293426 -2.277321 -0.918049
10.30169 5.91248 6.71154 -2.283224 2.283843 -0.915272
12.56932 5.52466 14.11642 0.004506 -0.000118 -0.000476
10.68870 8.30942 11.16138 0.007173 0.011698 0.023668
12.90365 7.92229 9.65353 1.946700 -1.910992 -0.319076
10.30169 5.91248 9.65353 -1.998233 1.982280 -0.289514
12.52804 5.53570 11.14258 0.007713 -0.001187 -0.003494
10.59776 8.21837 8.18253 1.717638 1.715536 -0.156312
13.00199 7.85295 12.61831 0.002608 -0.000232 0.004686
10.22166 6.00782 12.61861 -0.000792 -0.003665 -0.006774
12.60758 5.61640 8.18253 -1.712116 -1.699271 -0.175148
10.59776 8.21837 5.24054 -0.362970 -0.361289 -0.231620
12.82892 7.79806 15.57358 -0.010991 -0.031284 0.009436
10.20955 5.91166 15.58274 0.002577 0.002442 0.008297
12.60758 5.61640 5.24054 0.354571 0.363944 -0.234689
10.61429 12.88322 14.16520 0.000943 -0.002230 -0.004243
12.90365 12.53407 6.71154 2.289837 -2.278648 -0.922312
10.30169 10.52426 6.71154 -2.277160 2.288649 -0.921697
12.52546 10.17647 14.16481 -0.003002 -0.006444 0.019423
10.67698 12.90963 11.14613 -0.003084 0.000210 0.001756
12.90365 12.53407 9.65353 1.926910 -1.881663 -0.343147
10.30169 10.52426 9.65353 -1.939845 1.881346 -0.300926
12.51641 10.14186 11.15016 -0.003750 -0.000922 0.007439
10.59776 12.83015 8.18253 1.717656 1.724158 -0.161677
12.97699 12.43609 12.63426 0.002117 -0.006628 0.000223
10.19429 10.59213 12.63956 0.015099 0.002744 -0.005083
12.60758 10.22818 8.18253 -1.745483 -1.744980 -0.147013
10.59776 12.83015 5.24054 -0.361645 -0.357574 -0.230663
13.00597 12.63018 15.59551 0.000142 -0.006950 -0.008580
10.16169 10.44935 15.62202 -0.013463 -0.038678 0.038522
12.60758 10.22818 5.24054 0.347237 0.344931 -0.231659
6.44929 8.71757 17.29460 0.277584 -0.101245 0.135275
1.65047 4.22626 17.30655 -0.050269 0.067270 0.057498
1.79904 8.83074 17.34692 0.078232 -0.148615 0.113233
2.06005 13.42051 17.37711 -0.010953 0.026248 -0.027246
6.52736 3.74168 17.23658 0.002257 0.013691 -0.003838
7.78506 0.76475 17.21513 -0.017382 -0.001508 -0.018832
12.19189 4.94425 17.33428 0.037947 -0.059525 0.048287
12.39039 9.88500 17.23607 -0.061194 -0.010616 -0.005393
10.87402 13.14906 17.25807 0.005909 -0.002850 -0.001019
7.47957 8.81141 19.60037 -1.598174 -0.136431 1.053360
5.98851 8.81350 20.71648 1.389671 -0.089584 -0.802850
5.13701 7.14392 20.76976 -0.012763 0.040113 -0.127958
6.68094 9.20419 22.39636 -0.002164 0.044464 0.199970
4.80923 10.16729 20.17922 0.033021 -0.193426 -0.086387
8.65227 8.00611 19.86422 -0.214637 0.682940 -0.093119
4.75115 6.87664 19.78215 -0.062292 -0.118758 -0.222982
5.80681 6.34042 21.09115 0.183272 -0.126689 0.010604
4.27931 7.13426 21.46624 0.106497 0.205461 -0.036612
7.37225 8.42580 22.73405 0.199299 -0.071243 0.075403
7.19975 10.16784 22.37792 0.167422 0.127528 0.065630
5.88237 9.26968 23.15041 -0.089644 0.007028 -0.028471
3.93196 10.22477 20.85292 0.246591 -0.150761 -0.001546
5.28679 11.14932 20.17447 0.152557 0.215581 -0.012467
4.42415 9.97453 19.17472 -0.061094 -0.017889 -0.259088
7.05342 8.73657 18.12793 -0.536784 0.072009 0.176693
0.98804 4.86218 17.64280 0.045925 -0.062253 -0.049743
2.22019 8.05529 17.76770 -0.071799 0.118094 -0.081118
2.64961 12.80224 17.84190 0.016482 -0.017201 0.003272
6.93666 2.89199 17.50866 0.001916 -0.003388 -0.001754
8.65075 0.43307 17.53209 0.004079 -0.006948 0.001428
12.51649 4.15318 17.80600 -0.033143 0.051143 -0.035768
13.27935 9.59632 17.53024 0.015024 -0.005201 0.005417
11.22806 12.31854 17.63280 0.002283 0.000976 -0.003219
8.43635 6.93999 19.80608 -0.089258 -0.374736 0.117190
9.41786 8.24400 19.10826 -0.169591 0.048609 -0.078532
9.06829 8.29347 20.83216 0.130865 -0.180971 0.346844
-----------------------------------------------------------------------------------
total drift: 0.026845 0.002170 0.029734
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2064.4208599823 eV
energy without entropy= -2064.2992271800 energy(sigma->0) = -2064.38031571
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.4 %
volume of typ 2: 5.3 %
volume of typ 3: 0.1 %
volume of typ 4: 0.2 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 2.280 6.556 2.223 11.059
2 2.267 6.575 2.113 10.955
3 2.270 6.543 2.123 10.936
4 2.282 6.621 2.177 11.080
5 2.269 6.587 2.130 10.986
6 2.265 6.566 2.084 10.914
7 2.207 6.433 2.140 10.779
8 2.278 6.561 2.245 11.084
9 2.281 6.556 2.239 11.075
10 2.267 6.575 2.113 10.955
11 2.269 6.540 2.123 10.933
12 2.283 6.624 2.180 11.087
13 2.269 6.587 2.129 10.985
14 2.266 6.569 2.097 10.932
15 2.207 6.433 2.140 10.780
16 2.278 6.567 2.224 11.070
17 2.280 6.551 2.226 11.056
18 2.267 6.575 2.113 10.955
19 2.269 6.537 2.121 10.926
20 2.283 6.624 2.181 11.088
21 2.269 6.587 2.129 10.985
22 2.269 6.577 2.100 10.945
23 2.207 6.433 2.140 10.780
24 2.272 6.562 2.217 11.051
25 2.275 6.540 2.198 11.013
26 2.267 6.575 2.113 10.955
27 2.269 6.536 2.122 10.927
28 2.282 6.621 2.175 11.078
29 2.269 6.587 2.128 10.984
30 2.266 6.565 2.091 10.922
31 2.207 6.433 2.140 10.779
32 2.279 6.558 2.248 11.085
33 2.274 6.537 2.206 11.017
34 2.267 6.575 2.113 10.955
35 2.268 6.535 2.122 10.925
36 2.282 6.622 2.176 11.080
37 2.269 6.587 2.128 10.984
38 2.268 6.574 2.096 10.937
39 2.207 6.433 2.140 10.780
40 2.282 6.576 2.281 11.139
41 2.278 6.548 2.229 11.056
42 2.267 6.575 2.113 10.955
43 2.271 6.546 2.123 10.940
44 2.283 6.624 2.180 11.087
45 2.269 6.587 2.130 10.987
46 2.268 6.572 2.105 10.945
47 2.207 6.433 2.140 10.780
48 2.284 6.557 2.243 11.084
49 2.278 6.548 2.223 11.049
50 2.267 6.575 2.113 10.955
51 2.269 6.540 2.122 10.932
52 2.283 6.626 2.185 11.095
53 2.269 6.587 2.129 10.985
54 2.271 6.581 2.110 10.962
55 2.207 6.433 2.140 10.779
56 2.279 6.564 2.241 11.083
57 2.274 6.542 2.203 11.020
58 2.267 6.575 2.113 10.955
59 2.269 6.541 2.118 10.929
60 2.282 6.622 2.177 11.081
61 2.269 6.587 2.130 10.986
62 2.266 6.567 2.091 10.924
63 2.207 6.433 2.140 10.780
64 2.281 6.558 2.236 11.074
65 2.274 6.537 2.205 11.016
66 2.267 6.575 2.113 10.955
67 2.268 6.535 2.118 10.922
68 2.282 6.623 2.179 11.084
69 2.269 6.587 2.128 10.984
70 2.268 6.570 2.100 10.938
71 2.207 6.433 2.140 10.779
72 2.285 6.562 2.245 11.091
73 1.265 2.859 0.004 4.127
74 1.267 2.849 0.003 4.119
75 1.267 2.849 0.003 4.119
76 1.266 2.848 0.003 4.117
77 1.265 2.852 0.003 4.120
78 1.267 2.843 0.003 4.113
79 1.267 2.846 0.003 4.116
80 1.265 2.853 0.003 4.122
81 1.267 2.858 0.003 4.128
82 1.268 2.839 0.003 4.110
83 1.268 2.845 0.003 4.117
84 1.267 2.858 0.003 4.128
85 1.274 2.792 0.003 4.070
86 1.276 2.828 0.004 4.108
87 1.278 2.821 0.004 4.103
88 1.274 2.792 0.003 4.070
89 1.265 2.862 0.004 4.131
90 1.267 2.849 0.003 4.119
91 1.267 2.849 0.003 4.119
92 1.267 2.839 0.003 4.109
93 1.265 2.848 0.003 4.116
94 1.267 2.842 0.003 4.112
95 1.267 2.842 0.003 4.113
96 1.265 2.854 0.003 4.122
97 1.267 2.858 0.003 4.128
98 1.267 2.843 0.003 4.113
99 1.267 2.846 0.003 4.116
100 1.267 2.858 0.003 4.128
101 1.274 2.792 0.003 4.070
102 1.276 2.822 0.004 4.102
103 1.279 2.805 0.004 4.088
104 1.274 2.792 0.003 4.070
105 1.266 2.862 0.004 4.131
106 1.267 2.849 0.003 4.119
107 1.267 2.849 0.003 4.119
108 1.266 2.843 0.003 4.112
109 1.265 2.848 0.003 4.117
110 1.267 2.845 0.003 4.115
111 1.267 2.842 0.003 4.113
112 1.265 2.858 0.003 4.127
113 1.267 2.858 0.003 4.128
114 1.267 2.846 0.003 4.117
115 1.269 2.841 0.003 4.113
116 1.267 2.859 0.003 4.128
117 1.274 2.792 0.003 4.070
118 1.279 2.811 0.004 4.094
119 1.277 2.825 0.004 4.106
120 1.274 2.792 0.003 4.070
121 1.265 2.859 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 2.858 0.004 4.126
125 1.265 2.850 0.003 4.118
126 1.267 2.843 0.003 4.114
127 1.268 2.841 0.003 4.111
128 1.265 2.854 0.003 4.121
129 1.267 2.858 0.003 4.128
130 1.267 2.844 0.003 4.115
131 1.267 2.843 0.003 4.114
132 1.267 2.858 0.003 4.128
133 1.274 2.792 0.003 4.070
134 1.280 2.807 0.004 4.091
135 1.276 2.827 0.004 4.107
136 1.274 2.792 0.003 4.070
137 1.265 2.861 0.004 4.129
138 1.267 2.849 0.003 4.119
139 1.267 2.849 0.003 4.119
140 1.269 2.833 0.003 4.104
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 2.856 0.003 4.124
145 1.267 2.858 0.003 4.128
146 1.268 2.843 0.003 4.114
147 1.268 2.839 0.003 4.111
148 1.267 2.859 0.003 4.128
149 1.274 2.792 0.003 4.070
150 1.279 2.813 0.004 4.095
151 1.276 2.824 0.004 4.104
152 1.274 2.792 0.003 4.070
153 1.269 2.841 0.003 4.113
154 1.267 2.849 0.003 4.119
155 1.267 2.849 0.003 4.119
156 1.269 2.842 0.003 4.114
157 1.265 2.858 0.003 4.125
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 2.858 0.003 4.128
162 1.267 2.843 0.003 4.114
163 1.268 2.845 0.003 4.117
164 1.267 2.858 0.003 4.128
165 1.274 2.792 0.003 4.070
166 1.277 2.823 0.004 4.103
167 1.280 2.810 0.004 4.093
168 1.274 2.792 0.003 4.070
169 1.269 2.842 0.003 4.114
170 1.267 2.849 0.003 4.119
171 1.267 2.849 0.003 4.119
172 1.268 2.844 0.003 4.116
173 1.265 2.853 0.003 4.122
174 1.267 2.844 0.003 4.114
175 1.267 2.843 0.003 4.114
176 1.265 2.852 0.003 4.121
177 1.267 2.858 0.003 4.128
178 1.267 2.847 0.003 4.117
179 1.267 2.847 0.003 4.117
180 1.267 2.858 0.003 4.128
181 1.274 2.792 0.003 4.070
182 1.280 2.811 0.004 4.095
183 1.277 2.823 0.004 4.104
184 1.274 2.792 0.003 4.070
185 1.269 2.835 0.003 4.106
186 1.267 2.849 0.003 4.119
187 1.267 2.849 0.003 4.119
188 1.265 2.865 0.004 4.133
189 1.265 2.855 0.003 4.123
190 1.267 2.844 0.003 4.114
191 1.267 2.846 0.003 4.116
192 1.265 2.852 0.003 4.120
193 1.267 2.859 0.003 4.128
194 1.267 2.846 0.003 4.117
195 1.268 2.844 0.003 4.115
196 1.267 2.858 0.003 4.128
197 1.274 2.792 0.003 4.070
198 1.278 2.810 0.004 4.092
199 1.278 2.822 0.004 4.104
200 1.274 2.792 0.003 4.070
201 1.264 2.856 0.004 4.124
202 1.267 2.849 0.003 4.119
203 1.267 2.849 0.003 4.119
204 1.264 2.861 0.004 4.129
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 2.848 0.003 4.115
209 1.267 2.858 0.003 4.128
210 1.267 2.845 0.003 4.115
211 1.268 2.842 0.003 4.113
212 1.267 2.858 0.003 4.128
213 1.274 2.792 0.003 4.070
214 1.277 2.821 0.004 4.102
215 1.275 2.825 0.004 4.105
216 1.274 2.792 0.003 4.070
217 1.264 2.876 0.007 4.146
218 1.260 2.880 0.009 4.149
219 1.258 2.884 0.009 4.151
220 1.259 2.886 0.009 4.154
221 1.258 2.884 0.008 4.151
222 1.256 2.890 0.008 4.155
223 1.260 2.879 0.009 4.148
224 1.256 2.888 0.008 4.153
225 1.256 2.891 0.009 4.155
226 1.242 2.878 0.010 4.130
227 0.688 0.925 0.194 1.808
228 0.671 1.506 0.017 2.195
229 0.673 1.512 0.018 2.203
230 0.671 1.506 0.017 2.194
231 0.669 1.453 0.038 2.160
232 0.162 0.002 0.000 0.164
233 0.163 0.002 0.000 0.165
234 0.160 0.002 0.000 0.163
235 0.163 0.002 0.000 0.165
236 0.163 0.002 0.000 0.165
237 0.162 0.002 0.000 0.164
238 0.160 0.002 0.000 0.162
239 0.163 0.002 0.000 0.165
240 0.162 0.002 0.000 0.164
241 0.131 0.006 0.000 0.137
242 0.152 0.006 0.000 0.158
243 0.153 0.006 0.000 0.159
244 0.154 0.006 0.000 0.160
245 0.148 0.006 0.000 0.154
246 0.150 0.006 0.000 0.156
247 0.153 0.006 0.000 0.159
248 0.149 0.006 0.000 0.155
249 0.151 0.006 0.000 0.157
250 0.169 0.002 0.000 0.171
251 0.165 0.002 0.000 0.167
252 0.169 0.002 0.000 0.171
--------------------------------------------------
tot 365.04 916.50 155.99 1437.53
total amount of memory used by VASP MPI-rank0 808353. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 37246. 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): 3899.416
User time (sec): 3386.516
System time (sec): 512.901
Elapsed time (sec): 3897.281
Maximum memory used (kb): 1433868.
Average memory used (kb): N/A
Minor page faults: 847444
Major page faults: 0
Voluntary context switches: 46864