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 07:40:48
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 0.75 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 N 08Apr2002
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 N 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 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 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.012 0.168 0.585- 87 1.81 182 1.82 73 1.98 172 2.00 83 2.23 178 2.24 3 3.16 24 3.43
56 3.43
2 0.178 0.335 0.272- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.013 0.166 0.457- 83 1.85 178 1.87 176 1.97 77 1.97 79 2.15 174 2.20 5 3.12 1 3.16
4 0.178 0.335 0.391- 78 1.84 95 1.84 96 1.99 77 1.99 100 2.05 81 2.05 2 2.94 6 3.00
5 0.011 0.168 0.331- 180 1.84 81 1.84 79 2.05 174 2.05 75 2.05 170 2.05 7 2.94 3 3.12
6 0.175 0.332 0.512- 77 1.94 73 1.95 99 1.96 82 1.97 96 2.00 92 2.04 8 2.96 4 3.00
7 0.011 0.168 0.213- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.185 0.337 0.631- 218 1.85 86 1.87 92 1.88 103 1.96 73 2.01 6 2.96 33 3.35 25 3.46
9 0.015 0.507 0.583- 103 1.79 198 1.82 89 1.96 188 2.02 194 2.22 99 2.22 11 3.13 56 3.32
64 3.44
10 0.178 0.668 0.272- 90 1.84 107 1.84 101 2.05 120 2.05 97 2.05 116 2.05 12 2.94
11 0.010 0.500 0.457- 194 1.85 99 1.86 192 1.94 93 2.01 95 2.17 190 2.17 13 3.11 9 3.13
12 0.178 0.668 0.391- 94 1.84 111 1.84 93 1.98 112 1.99 97 2.05 116 2.05 10 2.94 14 2.96
13 0.011 0.501 0.331- 97 1.84 196 1.84 190 2.05 95 2.05 186 2.05 91 2.05 15 2.94 11 3.11
14 0.177 0.666 0.510- 93 1.91 89 1.93 115 1.96 98 1.97 112 1.98 108 2.07 16 2.94 12 2.96
15 0.011 0.501 0.213- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.184 0.679 0.629- 108 1.84 219 1.88 119 1.88 102 1.94 89 2.01 14 2.94 41 3.39 17 3.45
33 3.47
17 0.005 0.831 0.583- 214 1.80 119 1.81 204 1.96 105 2.02 210 2.18 115 2.24 19 3.12 24 3.33
16 3.45 72 3.48
18 0.178 0.001 0.272- 75 1.84 106 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.013 0.836 0.457- 115 1.85 210 1.87 109 1.92 208 2.02 111 2.17 206 2.17 21 3.11 17 3.12
20 0.178 0.001 0.391- 79 1.84 110 1.84 80 1.98 109 1.98 84 2.05 113 2.05 18 2.94 22 2.99
21 0.011 0.835 0.331- 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 0.181 0.002 0.512- 76 1.89 80 1.94 114 1.96 83 1.98 109 2.01 105 2.04 24 2.99 20 2.99
23 0.011 0.835 0.213- 117 1.84 216 1.84 202 2.05 107 2.05 21 2.94
24 0.163 0.990 0.632- 220 1.83 105 1.85 87 1.88 118 1.93 76 2.12 22 2.99 17 3.33 1 3.43
41 3.48
25 0.340 0.160 0.584- 135 1.80 86 1.81 76 1.95 121 2.02 131 2.21 82 2.24 27 3.13 32 3.35
48 3.44 8 3.46
26 0.511 0.335 0.272- 139 1.84 122 1.84 152 2.05 133 2.05 148 2.05 129 2.05 28 2.94
27 0.345 0.168 0.457- 82 1.86 131 1.86 125 1.95 80 1.99 78 2.17 127 2.18 29 3.12 25 3.13
28 0.511 0.335 0.391- 143 1.84 126 1.84 144 1.97 125 1.99 148 2.05 129 2.05 26 2.94 30 2.96
29 0.345 0.168 0.331- 84 1.84 129 1.84 127 2.05 78 2.05 123 2.05 74 2.05 31 2.94 27 3.12
30 0.511 0.334 0.511- 140 1.93 144 1.94 147 1.96 125 1.97 130 1.97 121 2.05 28 2.96 32 2.99
31 0.345 0.168 0.213- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.497 0.324 0.631- 221 1.83 121 1.85 151 1.87 134 1.94 140 2.09 30 2.99 25 3.35 33 3.43
33 0.344 0.502 0.586- 102 1.79 151 1.83 92 1.98 137 2.01 98 2.23 147 2.27 35 3.17 8 3.35
40 3.41 32 3.43 16 3.47
34 0.511 0.668 0.272- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.343 0.500 0.458- 147 1.85 98 1.86 96 1.95 141 2.01 94 2.19 143 2.20 37 3.14 33 3.17
36 0.511 0.668 0.391- 142 1.84 159 1.84 141 1.99 160 1.99 145 2.05 164 2.05 38 2.93 34 2.94
37 0.345 0.501 0.331- 145 1.84 100 1.84 94 2.05 143 2.05 90 2.05 139 2.05 39 2.94 35 3.14
38 0.512 0.668 0.509- 160 1.90 141 1.93 163 1.96 146 1.97 156 2.02 137 2.07 36 2.93 40 2.94
39 0.345 0.501 0.213- 149 1.84 104 1.84 90 2.05 139 2.05 37 2.94
40 0.507 0.672 0.628- 137 1.83 167 1.85 156 1.87 217 1.98 150 2.06 38 2.94 33 3.41 41 3.42
65 3.42
41 0.347 0.843 0.583- 118 1.78 167 1.84 153 1.95 108 2.02 114 2.17 163 2.25 43 3.13 16 3.39
40 3.42 24 3.48
42 0.511 0.001 0.272- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.345 0.832 0.457- 163 1.85 114 1.87 112 1.94 157 2.00 159 2.16 110 2.19 45 3.11 41 3.13
44 0.511 0.001 0.391- 127 1.84 158 1.84 128 1.98 157 1.98 132 2.05 161 2.05 42 2.94 46 2.97
45 0.345 0.835 0.331- 116 1.84 161 1.84 110 2.05 159 2.05 106 2.05 155 2.05 47 2.94 43 3.11
46 0.509 0.999 0.511- 153 1.90 157 1.92 131 1.97 162 1.97 128 2.00 124 2.06 48 2.97 44 2.97
47 0.345 0.835 0.213- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.524 0.014 0.630- 124 1.83 222 1.87 135 1.89 166 1.92 153 2.09 46 2.97 49 3.35 25 3.44
65 3.45
49 0.683 0.175 0.582- 134 1.79 183 1.82 169 1.94 124 2.03 130 2.19 179 2.21 51 3.11 48 3.35
72 3.46
50 0.845 0.335 0.272- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.676 0.166 0.457- 130 1.86 179 1.86 128 1.93 173 2.02 126 2.16 175 2.16 53 3.10 49 3.11
52 0.845 0.335 0.391- 191 1.84 174 1.84 173 1.97 192 1.98 177 2.05 196 2.05 50 2.94 54 2.95
53 0.678 0.168 0.331- 132 1.84 177 1.84 175 2.05 126 2.05 171 2.05 122 2.05 55 2.94 51 3.10
54 0.845 0.330 0.510- 169 1.90 173 1.91 178 1.94 192 1.98 195 2.02 188 2.05 52 2.95 56 2.96
55 0.678 0.168 0.213- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94
56 0.857 0.345 0.629- 188 1.84 182 1.88 223 1.88 199 1.93 169 2.05 54 2.96 9 3.32 1 3.43
57 3.43
57 0.676 0.488 0.578- 199 1.76 140 1.91 150 1.97 195 2.05 185 2.06 146 2.19 59 3.04 64 3.40
56 3.43
58 0.845 0.668 0.272- 186 1.84 203 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.678 0.503 0.456- 146 1.86 195 1.88 189 1.94 144 2.01 142 2.14 191 2.16 57 3.04 61 3.08
60 0.845 0.668 0.391- 190 1.84 207 1.84 208 1.97 189 1.98 193 2.05 212 2.05 58 2.94 62 2.95
61 0.678 0.501 0.331- 193 1.84 148 1.84 142 2.05 191 2.05 138 2.05 187 2.05 63 2.94 59 3.08
62 0.847 0.670 0.510- 204 1.91 208 1.91 194 1.96 211 1.97 189 1.99 185 2.04 64 2.93 60 2.95
63 0.678 0.501 0.213- 197 1.84 152 1.84 138 2.05 187 2.05 61 2.94
64 0.832 0.656 0.628- 185 1.82 215 1.90 198 1.91 224 1.93 204 2.04 62 2.93 57 3.40 65 3.43
9 3.44
65 0.677 0.834 0.586- 166 1.80 215 1.83 201 1.98 156 2.01 162 2.24 211 2.25 67 3.16 72 3.39
40 3.42 64 3.43 48 3.45
66 0.845 0.001 0.272- 171 1.84 202 1.84 184 2.05 213 2.05 180 2.05 209 2.05 68 2.94
67 0.680 0.836 0.458- 211 1.85 162 1.85 205 1.94 160 2.01 207 2.19 158 2.19 69 3.14 65 3.16
68 0.845 0.001 0.391- 175 1.84 206 1.84 205 1.99 176 1.99 180 2.05 209 2.05 66 2.94 70 2.99
69 0.678 0.835 0.331- 209 1.84 164 1.84 207 2.05 158 2.05 203 2.05 154 2.05 71 2.94 67 3.14
70 0.847 0.004 0.512- 176 1.94 179 1.96 172 1.96 210 1.97 205 1.99 201 2.04 72 2.95 68 2.99
71 0.678 0.835 0.213- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.839 1.000 0.631- 225 1.83 183 1.89 201 1.89 214 1.92 172 1.98 70 2.95 65 3.39 49 3.46
17 3.48
73 0.111 0.270 0.572- 6 1.95 1 1.98 8 2.01
74 0.272 0.241 0.272- 2 1.84 31 2.05 29 2.05
75 0.084 0.095 0.272- 18 1.84 7 2.05 5 2.05
76 0.240 0.064 0.571- 22 1.89 25 1.95 24 2.12
77 0.112 0.268 0.452- 6 1.94 3 1.97 4 1.99
78 0.272 0.241 0.391- 4 1.84 29 2.05 27 2.17
79 0.084 0.095 0.391- 20 1.84 5 2.05 3 2.15
80 0.243 0.067 0.452- 22 1.94 20 1.98 27 1.99
81 0.105 0.262 0.331- 5 1.84 4 2.05 2 2.05
82 0.277 0.233 0.511- 27 1.86 6 1.97 25 2.24
83 0.077 0.101 0.512- 3 1.85 22 1.98 1 2.23
84 0.251 0.074 0.331- 29 1.84 20 2.05 18 2.05
85 0.105 0.262 0.213- 7 1.84 2 2.05
86 0.269 0.230 0.631- 25 1.81 8 1.87
87 0.085 0.101 0.633- 1 1.81 24 1.88
88 0.251 0.074 0.213- 31 1.84 18 2.05
89 0.117 0.603 0.571- 14 1.93 9 1.96 16 2.01
90 0.272 0.574 0.272- 10 1.84 39 2.05 37 2.05
91 0.084 0.429 0.272- 2 1.84 15 2.05 13 2.05
92 0.247 0.400 0.573- 8 1.88 33 1.98 6 2.04
93 0.113 0.602 0.452- 14 1.91 12 1.98 11 2.01
94 0.272 0.574 0.391- 12 1.84 37 2.05 35 2.19
95 0.084 0.429 0.391- 4 1.84 13 2.05 11 2.17
96 0.244 0.400 0.452- 35 1.95 4 1.99 6 2.00
97 0.105 0.595 0.331- 13 1.84 12 2.05 10 2.05
98 0.280 0.568 0.512- 35 1.86 14 1.97 33 2.23
99 0.079 0.436 0.511- 11 1.86 6 1.96 9 2.22
100 0.251 0.407 0.331- 37 1.84 4 2.05 2 2.05
101 0.105 0.595 0.213- 15 1.84 10 2.05
102 0.272 0.570 0.633- 33 1.79 16 1.94
103 0.078 0.429 0.630- 9 1.79 8 1.96
104 0.251 0.407 0.213- 39 1.84 2 2.05
105 0.109 0.931 0.572- 24 1.85 17 2.02 22 2.04
106 0.272 0.907 0.272- 18 1.84 47 2.05 45 2.05
107 0.084 0.762 0.272- 10 1.84 23 2.05 21 2.05
108 0.246 0.739 0.572- 16 1.84 41 2.02 14 2.07
109 0.111 0.935 0.451- 19 1.92 20 1.98 22 2.01
110 0.272 0.907 0.391- 20 1.84 45 2.05 43 2.19
111 0.084 0.762 0.391- 12 1.84 21 2.05 19 2.17
112 0.245 0.734 0.451- 43 1.94 14 1.98 12 1.99
113 0.105 0.929 0.331- 21 1.84 20 2.05 18 2.05
114 0.280 0.901 0.511- 43 1.87 22 1.96 41 2.17
115 0.077 0.767 0.510- 19 1.85 14 1.96 17 2.24
116 0.251 0.741 0.331- 45 1.84 12 2.05 10 2.05
117 0.105 0.929 0.213- 23 1.84 18 2.05
118 0.282 0.916 0.629- 41 1.78 24 1.93
119 0.073 0.757 0.629- 17 1.81 16 1.88
120 0.251 0.741 0.213- 47 1.84 10 2.05
121 0.441 0.264 0.572- 32 1.85 25 2.02 30 2.05
122 0.605 0.241 0.272- 26 1.84 55 2.05 53 2.05
123 0.417 0.095 0.272- 42 1.84 31 2.05 29 2.05
124 0.581 0.072 0.572- 48 1.83 49 2.03 46 2.06
125 0.444 0.268 0.451- 27 1.95 30 1.97 28 1.99
126 0.605 0.241 0.391- 28 1.84 53 2.05 51 2.16
127 0.417 0.095 0.391- 44 1.84 29 2.05 27 2.18
128 0.578 0.067 0.451- 51 1.93 44 1.98 46 2.00
129 0.439 0.262 0.331- 29 1.84 28 2.05 26 2.05
130 0.612 0.235 0.510- 51 1.86 30 1.97 49 2.19
131 0.410 0.101 0.511- 27 1.86 46 1.97 25 2.21
132 0.584 0.074 0.331- 53 1.84 44 2.05 42 2.05
133 0.439 0.262 0.213- 31 1.84 26 2.05
134 0.617 0.252 0.627- 49 1.79 32 1.94
135 0.408 0.087 0.631- 25 1.80 48 1.89
136 0.584 0.074 0.213- 55 1.84 42 2.05
137 0.446 0.602 0.575- 40 1.83 33 2.01 38 2.07
138 0.605 0.574 0.272- 34 1.84 63 2.05 61 2.05
139 0.417 0.429 0.272- 26 1.84 39 2.05 37 2.05
140 0.571 0.399 0.571- 57 1.91 30 1.93 32 2.09
141 0.445 0.602 0.452- 38 1.93 36 1.99 35 2.01
142 0.605 0.574 0.391- 36 1.84 61 2.05 59 2.14
143 0.417 0.429 0.391- 28 1.84 37 2.05 35 2.20
144 0.576 0.400 0.452- 30 1.94 28 1.97 59 2.01
145 0.439 0.595 0.331- 37 1.84 36 2.05 34 2.05
146 0.610 0.565 0.510- 59 1.86 38 1.97 57 2.19
147 0.410 0.434 0.512- 35 1.85 30 1.96 33 2.27
148 0.584 0.407 0.331- 61 1.84 28 2.05 26 2.05
149 0.439 0.595 0.213- 39 1.84 34 2.05
150 0.615 0.571 0.634- 248 0.97 57 1.97 40 2.06
151 0.418 0.434 0.634- 33 1.83 32 1.87
152 0.584 0.407 0.213- 63 1.84 26 2.05
153 0.450 0.937 0.571- 46 1.90 41 1.95 48 2.09
154 0.605 0.907 0.272- 42 1.84 71 2.05 69 2.05
155 0.417 0.762 0.272- 34 1.84 47 2.05 45 2.05
156 0.578 0.731 0.573- 40 1.87 65 2.01 38 2.02
157 0.446 0.935 0.452- 46 1.92 44 1.98 43 2.00
158 0.605 0.907 0.391- 44 1.84 69 2.05 67 2.19
159 0.417 0.762 0.391- 36 1.84 45 2.05 43 2.16
160 0.577 0.734 0.452- 38 1.90 36 1.99 67 2.01
161 0.439 0.929 0.331- 45 1.84 44 2.05 42 2.05
162 0.613 0.901 0.512- 67 1.85 46 1.97 65 2.24
163 0.412 0.769 0.511- 43 1.85 38 1.96 41 2.25
164 0.584 0.741 0.331- 69 1.84 36 2.05 34 2.05
165 0.439 0.929 0.213- 47 1.84 42 2.05
166 0.603 0.900 0.633- 65 1.80 48 1.92
167 0.418 0.771 0.632- 41 1.84 40 1.85
168 0.584 0.741 0.213- 71 1.84 34 2.05
169 0.785 0.270 0.570- 54 1.90 49 1.94 56 2.05
170 0.939 0.241 0.272- 50 1.84 7 2.05 5 2.05
171 0.751 0.095 0.272- 66 1.84 55 2.05 53 2.05
172 0.912 0.067 0.573- 70 1.96 72 1.98 1 2.00
173 0.779 0.269 0.451- 54 1.91 52 1.97 51 2.02
174 0.939 0.241 0.391- 52 1.84 5 2.05 3 2.20
175 0.751 0.095 0.391- 68 1.84 53 2.05 51 2.16
176 0.911 0.067 0.452- 70 1.94 3 1.97 68 1.99
177 0.772 0.262 0.331- 53 1.84 52 2.05 50 2.05
178 0.947 0.234 0.511- 3 1.87 54 1.94 1 2.24
179 0.746 0.103 0.511- 51 1.86 70 1.96 49 2.21
180 0.917 0.074 0.331- 5 1.84 68 2.05 66 2.05
181 0.772 0.262 0.213- 55 1.84 50 2.05
182 0.939 0.237 0.632- 1 1.82 56 1.88
183 0.751 0.105 0.631- 49 1.82 72 1.89
184 0.917 0.074 0.213- 7 1.84 66 2.05
185 0.777 0.597 0.570- 64 1.82 62 2.04 57 2.06
186 0.939 0.574 0.272- 58 1.84 15 2.05 13 2.05
187 0.751 0.429 0.272- 50 1.84 63 2.05 61 2.05
188 0.912 0.406 0.570- 56 1.84 9 2.02 54 2.05
189 0.778 0.601 0.451- 59 1.94 60 1.98 62 1.99
190 0.939 0.574 0.391- 60 1.84 13 2.05 11 2.17
191 0.751 0.429 0.391- 52 1.84 61 2.05 59 2.16
192 0.911 0.401 0.451- 11 1.94 52 1.98 54 1.98
193 0.772 0.595 0.331- 61 1.84 60 2.05 58 2.05
194 0.946 0.569 0.510- 11 1.85 62 1.96 9 2.22
195 0.742 0.434 0.511- 59 1.88 54 2.02 57 2.05
196 0.917 0.407 0.331- 13 1.84 52 2.05 50 2.05
197 0.772 0.595 0.213- 63 1.84 58 2.05
198 0.948 0.582 0.630- 9 1.82 64 1.91
199 0.740 0.421 0.627- 57 1.76 56 1.93
200 0.917 0.407 0.213- 15 1.84 50 2.05
201 0.775 0.936 0.573- 72 1.89 65 1.98 70 2.04
202 0.939 0.907 0.272- 66 1.84 23 2.05 21 2.05
203 0.751 0.762 0.272- 58 1.84 71 2.05 69 2.05
204 0.905 0.733 0.571- 62 1.91 17 1.96 64 2.04
205 0.779 0.936 0.452- 67 1.94 70 1.99 68 1.99
206 0.939 0.907 0.391- 68 1.84 21 2.05 19 2.17
207 0.751 0.762 0.391- 60 1.84 69 2.05 67 2.19
208 0.910 0.734 0.451- 62 1.91 60 1.97 19 2.02
209 0.772 0.929 0.331- 69 1.84 68 2.05 66 2.05
210 0.943 0.900 0.511- 19 1.87 70 1.97 17 2.18
211 0.743 0.768 0.512- 67 1.85 62 1.97 65 2.25
212 0.917 0.741 0.331- 21 1.84 60 2.05 58 2.05
213 0.772 0.929 0.213- 71 1.84 66 2.05
214 0.940 0.905 0.630- 17 1.80 72 1.92
215 0.750 0.764 0.634- 65 1.83 64 1.90
216 0.917 0.741 0.213- 23 1.84 58 2.05
217 0.493 0.653 0.707- 227 1.57 40 1.98
218 0.201 0.366 0.704- 249 0.95 8 1.85
219 0.211 0.716 0.700- 250 0.97 16 1.88
220 0.132 0.935 0.697- 251 0.98 24 1.83
221 0.476 0.266 0.696- 252 0.99 32 1.83
222 0.563 0.064 0.697- 253 0.97 48 1.87
223 0.880 0.398 0.698- 254 0.97 56 1.88
224 0.785 0.593 0.692- 255 0.99 64 1.93
225 0.822 0.981 0.703- 256 0.97 72 1.83
226 0.437 0.692 0.805- 230 1.86 228 1.86 229 1.88 227 1.90
227 0.547 0.671 0.761- 232 1.47 231 1.47 217 1.57 226 1.90
228 0.361 0.581 0.797- 234 1.09 235 1.09 233 1.10 226 1.86
229 0.482 0.701 0.877- 237 1.10 236 1.10 238 1.10 226 1.88
230 0.383 0.807 0.782- 240 1.10 241 1.10 239 1.10 226 1.86
231 0.610 0.756 0.755- 243 0.99 242 0.99 244 1.04 227 1.47
232 0.602 0.584 0.776- 247 0.97 245 1.07 246 1.23 227 1.47
233 0.352 0.560 0.755- 228 1.10
234 0.393 0.519 0.818- 228 1.09
235 0.290 0.594 0.815- 228 1.09
236 0.515 0.634 0.891- 229 1.10
237 0.534 0.761 0.882- 229 1.10
238 0.420 0.717 0.903- 229 1.10
239 0.310 0.814 0.799- 230 1.10
240 0.425 0.870 0.795- 230 1.10
241 0.375 0.809 0.737- 230 1.10
242 0.646 0.767 0.789- 231 0.99
243 0.657 0.743 0.726- 231 0.99
244 0.574 0.819 0.746- 231 1.04
245 0.557 0.521 0.774- 232 1.07
246 0.664 0.573 0.741- 232 1.23
247 0.629 0.591 0.812- 232 0.97
248 0.650 0.575 0.668- 150 0.97
249 0.172 0.424 0.715- 218 0.95
250 0.268 0.685 0.715- 219 0.97
251 0.156 0.871 0.706- 220 0.98
252 0.504 0.202 0.705- 221 0.99
253 0.631 0.057 0.706- 222 0.97
254 0.942 0.384 0.713- 223 0.97
255 0.817 0.530 0.699- 224 0.99
256 0.870 0.940 0.721- 225 0.97
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)
0.012365170 0.168104450 0.585111670
0.178035470 0.334581540 0.272094880
0.012937210 0.166188000 0.457371470
0.178035470 0.334581540 0.390876970
0.011368800 0.167914870 0.331485930
0.175312560 0.332260310 0.511864240
0.011368800 0.167914870 0.212703840
0.185223400 0.336862470 0.631199940
0.015082740 0.506552870 0.583328200
0.178035470 0.667914870 0.272094880
0.010423150 0.499651870 0.457074760
0.178035470 0.667914870 0.390876970
0.011368800 0.501248210 0.331485930
0.176572090 0.666289210 0.510452690
0.011368800 0.501248210 0.212703840
0.184140700 0.679388440 0.629019190
0.004605410 0.831452990 0.582794640
0.178035470 0.001248210 0.272094880
0.013290540 0.836377410 0.457057600
0.178035470 0.001248210 0.390876970
0.011368800 0.834581540 0.331485930
0.180553370 0.002111930 0.511648920
0.011368800 0.834581540 0.212703840
0.163096880 0.989869100 0.631583680
0.340268090 0.160260220 0.583857290
0.511368800 0.334581540 0.272094880
0.344590760 0.168363170 0.457466000
0.511368800 0.334581540 0.390876970
0.344702130 0.167914870 0.331485930
0.510550730 0.334451520 0.510571120
0.344702130 0.167914870 0.212703840
0.496792950 0.324132860 0.631090920
0.343801660 0.501787830 0.586350140
0.511368800 0.667914870 0.272094880
0.343099560 0.499847140 0.458414400
0.511368800 0.667914870 0.390876970
0.344702130 0.501248210 0.331485930
0.512253760 0.668401860 0.509257960
0.344702130 0.501248210 0.212703840
0.506519390 0.671696490 0.627902080
0.347300610 0.842632750 0.583128580
0.511368800 0.001248210 0.272094880
0.344631900 0.832118440 0.457096440
0.511368800 0.001248210 0.390876970
0.344702130 0.834581540 0.331485930
0.509260770 0.998585330 0.510922240
0.344702130 0.834581540 0.212703840
0.523984100 0.014346740 0.630125310
0.683399240 0.174959390 0.582031330
0.844702130 0.334581540 0.272094880
0.676079360 0.165997370 0.456757510
0.844702130 0.334581540 0.390876970
0.678035470 0.167914870 0.331485930
0.844887780 0.330361800 0.509843620
0.678035470 0.167914870 0.212703840
0.857026370 0.345033390 0.628695750
0.675623560 0.488366250 0.578221750
0.844702130 0.667914870 0.272094880
0.678284740 0.503019160 0.455848350
0.844702130 0.667914870 0.390876970
0.678035470 0.501248210 0.331485930
0.847186910 0.670289120 0.509954050
0.678035470 0.501248210 0.212703840
0.832127100 0.655516390 0.627598050
0.677403240 0.834259170 0.585956810
0.844702130 0.001248210 0.272094880
0.680059800 0.836289310 0.458217860
0.844702130 0.001248210 0.390876970
0.678035470 0.834581540 0.331485930
0.846583340 0.003709320 0.511780300
0.678035470 0.834581540 0.212703840
0.839030840 0.999934610 0.630917940
0.110692270 0.270058970 0.572429660
0.272068800 0.240548210 0.272094880
0.084002130 0.095281540 0.272094880
0.240126920 0.064346610 0.570650380
0.112082010 0.268145880 0.452043480
0.272068800 0.240548210 0.390876970
0.084002130 0.095281540 0.390876970
0.243217450 0.066640010 0.451767680
0.105402130 0.261948210 0.331485930
0.276622430 0.232542280 0.511159320
0.076759780 0.100979300 0.511740210
0.250668800 0.073881540 0.331485930
0.105402130 0.261948210 0.212703840
0.268513390 0.230232910 0.631082030
0.085466020 0.101413860 0.632858040
0.250668800 0.073881540 0.212703840
0.116630260 0.602809960 0.571192650
0.272068800 0.573881540 0.272094880
0.084002130 0.428614870 0.272094880
0.246503910 0.399582850 0.573344410
0.113275900 0.602052980 0.451825780
0.272068800 0.573881540 0.390876970
0.084002130 0.428614870 0.390876970
0.243729970 0.400484240 0.452057190
0.105402130 0.595281540 0.331485930
0.280250470 0.568376410 0.512381600
0.079105060 0.436152720 0.510911920
0.250668800 0.407214870 0.331485930
0.105402130 0.595281540 0.212703840
0.271662500 0.569626320 0.632904760
0.077626550 0.429275880 0.629768660
0.250668800 0.407214870 0.212703840
0.109305640 0.930739470 0.571531660
0.272068800 0.907214870 0.272094880
0.084002130 0.761948210 0.272094880
0.245863870 0.739295030 0.572386990
0.111177390 0.934668630 0.451090810
0.272068800 0.907214870 0.390876970
0.084002130 0.761948210 0.390876970
0.244855480 0.734206650 0.451403200
0.105402130 0.928614870 0.331485930
0.279703340 0.900903860 0.510880720
0.076819480 0.767195700 0.510419070
0.250668800 0.740548210 0.331485930
0.105402130 0.928614870 0.212703840
0.281672630 0.916273720 0.629444620
0.072539620 0.756929190 0.629313520
0.250668800 0.740548210 0.212703840
0.440946180 0.263558660 0.572244960
0.605402130 0.240548210 0.272094880
0.417335470 0.095281540 0.272094880
0.580784680 0.071627150 0.571669340
0.443861070 0.267710170 0.451175480
0.605402130 0.240548210 0.390876970
0.417335470 0.095281540 0.390876970
0.578153940 0.067384810 0.451139360
0.438735470 0.261948210 0.331485930
0.612129670 0.234883150 0.510278890
0.410183410 0.100546940 0.510922420
0.584002130 0.073881540 0.331485930
0.438735470 0.261948210 0.212703840
0.617050890 0.252159910 0.626768770
0.408186660 0.086760430 0.630579740
0.584002130 0.073881540 0.212703840
0.446315800 0.602313260 0.574525310
0.605402130 0.573881540 0.272094880
0.417335470 0.428614870 0.272094880
0.570954830 0.399467830 0.570790310
0.445450850 0.602037800 0.452036650
0.605402130 0.573881540 0.390876970
0.417335470 0.428614870 0.390876970
0.575924220 0.399714930 0.451897460
0.438735470 0.595281540 0.331485930
0.610395720 0.565478170 0.510343390
0.409832580 0.434273000 0.511588630
0.584002130 0.407214870 0.331485930
0.438735470 0.595281540 0.212703840
0.614865450 0.570589890 0.633825100
0.418126320 0.434233230 0.634187760
0.584002130 0.407214870 0.212703840
0.449511580 0.937005160 0.570610940
0.605402130 0.907214870 0.272094880
0.417335470 0.761948210 0.272094880
0.577953950 0.731400690 0.573041120
0.446141270 0.935053290 0.451708410
0.605402130 0.907214870 0.390876970
0.417335470 0.761948210 0.390876970
0.577396510 0.733634280 0.452183150
0.438735470 0.928614870 0.331485930
0.612695290 0.900821650 0.511964930
0.412116660 0.768510290 0.511008500
0.584002130 0.740548210 0.331485930
0.438735470 0.928614870 0.212703840
0.602521690 0.899954480 0.632831780
0.417725230 0.771276300 0.631681520
0.584002130 0.740548210 0.212703840
0.784707470 0.269829360 0.569859130
0.938735470 0.240548210 0.272094880
0.750668800 0.095281540 0.272094880
0.911596100 0.066649600 0.572888680
0.779313210 0.268815940 0.451370600
0.938735470 0.240548210 0.390876970
0.750668800 0.095281540 0.390876970
0.911131670 0.066916690 0.452127150
0.772068800 0.261948210 0.331485930
0.946726080 0.234342640 0.511134490
0.745787020 0.102994120 0.510580160
0.917335470 0.073881540 0.331485930
0.772068800 0.261948210 0.212703840
0.939264840 0.237346450 0.632350740
0.751058170 0.104816110 0.631109570
0.917335470 0.073881540 0.212703840
0.777155370 0.596503220 0.569737210
0.938735470 0.573881540 0.272094880
0.750668800 0.428614870 0.272094880
0.911852690 0.406005560 0.570460920
0.777730420 0.601331020 0.450991730
0.938735470 0.573881540 0.390876970
0.750668800 0.428614870 0.390876970
0.911492610 0.401163000 0.450988900
0.772068800 0.595281540 0.331485930
0.946438030 0.568702690 0.510298360
0.742039220 0.434181720 0.510677540
0.917335470 0.407214870 0.331485930
0.772068800 0.595281540 0.212703840
0.948340960 0.581634760 0.630477220
0.740103900 0.421127170 0.626767370
0.917335470 0.407214870 0.212703840
0.775198060 0.936485000 0.573262400
0.938735470 0.907214870 0.272094880
0.750668800 0.761948210 0.272094880
0.905263760 0.732557290 0.570639270
0.778871070 0.935677390 0.452144200
0.938735470 0.907214870 0.390876970
0.750668800 0.761948210 0.390876970
0.910195110 0.734049890 0.451132380
0.772068800 0.928614870 0.331485930
0.943404370 0.899590820 0.511067120
0.743118950 0.767783910 0.511641520
0.917335470 0.740548210 0.331485930
0.772068800 0.928614870 0.212703840
0.940140740 0.905327980 0.630278470
0.749614880 0.764306140 0.633812060
0.917335470 0.740548210 0.212703840
0.493218860 0.652804690 0.706693260
0.200901160 0.365608560 0.703522910
0.210917640 0.716015170 0.700368180
0.132497590 0.935345200 0.696606990
0.476155620 0.266327740 0.696342380
0.563313330 0.064389880 0.696612340
0.879520140 0.397559660 0.697559260
0.784670730 0.592838090 0.691749440
0.822307360 0.981218280 0.703364570
0.436502300 0.691652650 0.805387710
0.547422870 0.671414710 0.761242330
0.361394820 0.580857740 0.797115090
0.482158440 0.701485120 0.876614380
0.382529340 0.806903030 0.781644890
0.610459480 0.756296150 0.754922900
0.602074440 0.584120050 0.775784690
0.351848830 0.559667900 0.754822540
0.392630170 0.519087580 0.818390290
0.289814260 0.593767280 0.814517770
0.515075550 0.634142880 0.891153850
0.534046370 0.760683980 0.882078130
0.420017250 0.716878660 0.902992700
0.309606610 0.814278280 0.798862030
0.424854040 0.869768360 0.794781420
0.375216150 0.809253380 0.737463860
0.646042720 0.767430010 0.789082730
0.657002700 0.742721890 0.725657900
0.573869380 0.819334230 0.745506730
0.556633640 0.521371200 0.773648870
0.664213140 0.572613310 0.740659790
0.629291200 0.591450870 0.811689800
0.649885450 0.574939340 0.667556240
0.172348630 0.424019190 0.715260860
0.267704770 0.685100190 0.715033480
0.156238450 0.870635700 0.706070230
0.503929220 0.202282440 0.704679940
0.631402050 0.057290570 0.705750180
0.942392600 0.383853860 0.713156590
0.817175970 0.530264060 0.699123830
0.869926690 0.940499100 0.720885870
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
----------------------------------------------------------------------------------------
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= 1101
number of dos NEDOS = 301 number of ions NIONS = 256
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 617400
max r-space proj IRMAX = 2493 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 = 72 153 1 1 5 24
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 -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 14.00 12.01 1.00
Ionic Valenz
ZVAL = 12.00 6.00 4.00 5.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.73 1.11 0.75 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 1835.0000 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. = 18.52 124.98
Fermi-wavevector in a.u.,A,eV,Ry = 1.193063 2.254563 19.366539 1.423400
Thomas-Fermi vector in A = 2.329087
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)
0.01236517 0.16810445 0.58511167
0.17803547 0.33458154 0.27209488
0.01293721 0.16618800 0.45737147
0.17803547 0.33458154 0.39087697
0.01136880 0.16791487 0.33148593
0.17531256 0.33226031 0.51186424
0.01136880 0.16791487 0.21270384
0.18522340 0.33686247 0.63119994
0.01508274 0.50655287 0.58332820
0.17803547 0.66791487 0.27209488
0.01042315 0.49965187 0.45707476
0.17803547 0.66791487 0.39087697
0.01136880 0.50124821 0.33148593
0.17657209 0.66628921 0.51045269
0.01136880 0.50124821 0.21270384
0.18414070 0.67938844 0.62901919
0.00460541 0.83145299 0.58279464
0.17803547 0.00124821 0.27209488
0.01329054 0.83637741 0.45705760
0.17803547 0.00124821 0.39087697
0.01136880 0.83458154 0.33148593
0.18055337 0.00211193 0.51164892
0.01136880 0.83458154 0.21270384
0.16309688 0.98986910 0.63158368
0.34026809 0.16026022 0.58385729
0.51136880 0.33458154 0.27209488
0.34459076 0.16836317 0.45746600
0.51136880 0.33458154 0.39087697
0.34470213 0.16791487 0.33148593
0.51055073 0.33445152 0.51057112
0.34470213 0.16791487 0.21270384
0.49679295 0.32413286 0.63109092
0.34380166 0.50178783 0.58635014
0.51136880 0.66791487 0.27209488
0.34309956 0.49984714 0.45841440
0.51136880 0.66791487 0.39087697
0.34470213 0.50124821 0.33148593
0.51225376 0.66840186 0.50925796
0.34470213 0.50124821 0.21270384
0.50651939 0.67169649 0.62790208
0.34730061 0.84263275 0.58312858
0.51136880 0.00124821 0.27209488
0.34463190 0.83211844 0.45709644
0.51136880 0.00124821 0.39087697
0.34470213 0.83458154 0.33148593
0.50926077 0.99858533 0.51092224
0.34470213 0.83458154 0.21270384
0.52398410 0.01434674 0.63012531
0.68339924 0.17495939 0.58203133
0.84470213 0.33458154 0.27209488
0.67607936 0.16599737 0.45675751
0.84470213 0.33458154 0.39087697
0.67803547 0.16791487 0.33148593
0.84488778 0.33036180 0.50984362
0.67803547 0.16791487 0.21270384
0.85702637 0.34503339 0.62869575
0.67562356 0.48836625 0.57822175
0.84470213 0.66791487 0.27209488
0.67828474 0.50301916 0.45584835
0.84470213 0.66791487 0.39087697
0.67803547 0.50124821 0.33148593
0.84718691 0.67028912 0.50995405
0.67803547 0.50124821 0.21270384
0.83212710 0.65551639 0.62759805
0.67740324 0.83425917 0.58595681
0.84470213 0.00124821 0.27209488
0.68005980 0.83628931 0.45821786
0.84470213 0.00124821 0.39087697
0.67803547 0.83458154 0.33148593
0.84658334 0.00370932 0.51178030
0.67803547 0.83458154 0.21270384
0.83903084 0.99993461 0.63091794
0.11069227 0.27005897 0.57242966
0.27206880 0.24054821 0.27209488
0.08400213 0.09528154 0.27209488
0.24012692 0.06434661 0.57065038
0.11208201 0.26814588 0.45204348
0.27206880 0.24054821 0.39087697
0.08400213 0.09528154 0.39087697
0.24321745 0.06664001 0.45176768
0.10540213 0.26194821 0.33148593
0.27662243 0.23254228 0.51115932
0.07675978 0.10097930 0.51174021
0.25066880 0.07388154 0.33148593
0.10540213 0.26194821 0.21270384
0.26851339 0.23023291 0.63108203
0.08546602 0.10141386 0.63285804
0.25066880 0.07388154 0.21270384
0.11663026 0.60280996 0.57119265
0.27206880 0.57388154 0.27209488
0.08400213 0.42861487 0.27209488
0.24650391 0.39958285 0.57334441
0.11327590 0.60205298 0.45182578
0.27206880 0.57388154 0.39087697
0.08400213 0.42861487 0.39087697
0.24372997 0.40048424 0.45205719
0.10540213 0.59528154 0.33148593
0.28025047 0.56837641 0.51238160
0.07910506 0.43615272 0.51091192
0.25066880 0.40721487 0.33148593
0.10540213 0.59528154 0.21270384
0.27166250 0.56962632 0.63290476
0.07762655 0.42927588 0.62976866
0.25066880 0.40721487 0.21270384
0.10930564 0.93073947 0.57153166
0.27206880 0.90721487 0.27209488
0.08400213 0.76194821 0.27209488
0.24586387 0.73929503 0.57238699
0.11117739 0.93466863 0.45109081
0.27206880 0.90721487 0.39087697
0.08400213 0.76194821 0.39087697
0.24485548 0.73420665 0.45140320
0.10540213 0.92861487 0.33148593
0.27970334 0.90090386 0.51088072
0.07681948 0.76719570 0.51041907
0.25066880 0.74054821 0.33148593
0.10540213 0.92861487 0.21270384
0.28167263 0.91627372 0.62944462
0.07253962 0.75692919 0.62931352
0.25066880 0.74054821 0.21270384
0.44094618 0.26355866 0.57224496
0.60540213 0.24054821 0.27209488
0.41733547 0.09528154 0.27209488
0.58078468 0.07162715 0.57166934
0.44386107 0.26771017 0.45117548
0.60540213 0.24054821 0.39087697
0.41733547 0.09528154 0.39087697
0.57815394 0.06738481 0.45113936
0.43873547 0.26194821 0.33148593
0.61212967 0.23488315 0.51027889
0.41018341 0.10054694 0.51092242
0.58400213 0.07388154 0.33148593
0.43873547 0.26194821 0.21270384
0.61705089 0.25215991 0.62676877
0.40818666 0.08676043 0.63057974
0.58400213 0.07388154 0.21270384
0.44631580 0.60231326 0.57452531
0.60540213 0.57388154 0.27209488
0.41733547 0.42861487 0.27209488
0.57095483 0.39946783 0.57079031
0.44545085 0.60203780 0.45203665
0.60540213 0.57388154 0.39087697
0.41733547 0.42861487 0.39087697
0.57592422 0.39971493 0.45189746
0.43873547 0.59528154 0.33148593
0.61039572 0.56547817 0.51034339
0.40983258 0.43427300 0.51158863
0.58400213 0.40721487 0.33148593
0.43873547 0.59528154 0.21270384
0.61486545 0.57058989 0.63382510
0.41812632 0.43423323 0.63418776
0.58400213 0.40721487 0.21270384
0.44951158 0.93700516 0.57061094
0.60540213 0.90721487 0.27209488
0.41733547 0.76194821 0.27209488
0.57795395 0.73140069 0.57304112
0.44614127 0.93505329 0.45170841
0.60540213 0.90721487 0.39087697
0.41733547 0.76194821 0.39087697
0.57739651 0.73363428 0.45218315
0.43873547 0.92861487 0.33148593
0.61269529 0.90082165 0.51196493
0.41211666 0.76851029 0.51100850
0.58400213 0.74054821 0.33148593
0.43873547 0.92861487 0.21270384
0.60252169 0.89995448 0.63283178
0.41772523 0.77127630 0.63168152
0.58400213 0.74054821 0.21270384
0.78470747 0.26982936 0.56985913
0.93873547 0.24054821 0.27209488
0.75066880 0.09528154 0.27209488
0.91159610 0.06664960 0.57288868
0.77931321 0.26881594 0.45137060
0.93873547 0.24054821 0.39087697
0.75066880 0.09528154 0.39087697
0.91113167 0.06691669 0.45212715
0.77206880 0.26194821 0.33148593
0.94672608 0.23434264 0.51113449
0.74578702 0.10299412 0.51058016
0.91733547 0.07388154 0.33148593
0.77206880 0.26194821 0.21270384
0.93926484 0.23734645 0.63235074
0.75105817 0.10481611 0.63110957
0.91733547 0.07388154 0.21270384
0.77715537 0.59650322 0.56973721
0.93873547 0.57388154 0.27209488
0.75066880 0.42861487 0.27209488
0.91185269 0.40600556 0.57046092
0.77773042 0.60133102 0.45099173
0.93873547 0.57388154 0.39087697
0.75066880 0.42861487 0.39087697
0.91149261 0.40116300 0.45098890
0.77206880 0.59528154 0.33148593
0.94643803 0.56870269 0.51029836
0.74203922 0.43418172 0.51067754
0.91733547 0.40721487 0.33148593
0.77206880 0.59528154 0.21270384
0.94834096 0.58163476 0.63047722
0.74010390 0.42112717 0.62676737
0.91733547 0.40721487 0.21270384
0.77519806 0.93648500 0.57326240
0.93873547 0.90721487 0.27209488
0.75066880 0.76194821 0.27209488
0.90526376 0.73255729 0.57063927
0.77887107 0.93567739 0.45214420
0.93873547 0.90721487 0.39087697
0.75066880 0.76194821 0.39087697
0.91019511 0.73404989 0.45113238
0.77206880 0.92861487 0.33148593
0.94340437 0.89959082 0.51106712
0.74311895 0.76778391 0.51164152
0.91733547 0.74054821 0.33148593
0.77206880 0.92861487 0.21270384
0.94014074 0.90532798 0.63027847
0.74961488 0.76430614 0.63381206
0.91733547 0.74054821 0.21270384
0.49321886 0.65280469 0.70669326
0.20090116 0.36560856 0.70352291
0.21091764 0.71601517 0.70036818
0.13249759 0.93534520 0.69660699
0.47615562 0.26632774 0.69634238
0.56331333 0.06438988 0.69661234
0.87952014 0.39755966 0.69755926
0.78467073 0.59283809 0.69174944
0.82230736 0.98121828 0.70336457
0.43650230 0.69165265 0.80538771
0.54742287 0.67141471 0.76124233
0.36139482 0.58085774 0.79711509
0.48215844 0.70148512 0.87661438
0.38252934 0.80690303 0.78164489
0.61045948 0.75629615 0.75492290
0.60207444 0.58412005 0.77578469
0.35184883 0.55966790 0.75482254
0.39263017 0.51908758 0.81839029
0.28981426 0.59376728 0.81451777
0.51507555 0.63414288 0.89115385
0.53404637 0.76068398 0.88207813
0.42001725 0.71687866 0.90299270
0.30960661 0.81427828 0.79886203
0.42485404 0.86976836 0.79478142
0.37521615 0.80925338 0.73746386
0.64604272 0.76743001 0.78908273
0.65700270 0.74272189 0.72565790
0.57386938 0.81933423 0.74550673
0.55663364 0.52137120 0.77364887
0.66421314 0.57261331 0.74065979
0.62929120 0.59145087 0.81168980
0.64988545 0.57493934 0.66755624
0.17234863 0.42401919 0.71526086
0.26770477 0.68510019 0.71503348
0.15623845 0.87063570 0.70607023
0.50392922 0.20228244 0.70467994
0.63140205 0.05729057 0.70575018
0.94239260 0.38385386 0.71315659
0.81717597 0.53026406 0.69912383
0.86992669 0.94049910 0.72088587
position of ions in cartesian coordinates (Angst):
0.17107633 2.32578222 14.49202244
2.46318126 4.62904936 6.73923510
0.17899070 2.29926748 11.32815827
2.46318126 4.62904936 9.68122516
0.15729121 2.32315932 8.21023025
2.42550887 4.59693436 12.67783302
0.15729121 2.32315932 5.26824020
2.56262871 4.66060681 15.63353487
0.20867484 7.00833118 14.44784952
2.46318126 9.24082932 6.73923510
0.14420782 6.91285350 11.32080937
2.46318126 9.24082932 9.68122516
0.15729121 6.93493941 8.21023025
2.44293490 9.21833776 12.64287181
0.15729121 6.93493941 5.26824020
2.54764919 9.39957006 15.57952214
0.06371741 11.50343481 14.43463433
2.46318126 0.01726941 6.73923510
0.18387914 11.57156584 11.32038435
2.46318126 0.01726941 9.68122516
0.15729121 11.54671936 8.21023025
2.49801726 0.02921927 12.67249998
0.15729121 11.54671936 5.26824020
2.25650079 13.69517555 15.64303932
4.70772472 2.21725463 14.46095400
7.07496121 4.62904936 6.73923510
4.76753033 2.32936170 11.33049959
7.07496121 4.62904936 9.68122516
4.76907117 2.32315932 8.21023025
7.06364294 4.62725049 12.64580508
4.76907117 2.32315932 5.26824020
6.87329937 4.48448832 15.63083466
4.75661286 6.94240524 14.52269681
7.07496121 9.24082932 6.73923510
4.74689907 6.91555513 11.35398952
7.07496121 9.24082932 9.68122516
4.76907117 6.93493941 8.21023025
7.08720494 9.24756699 12.61328078
4.76907117 6.93493941 5.26824020
7.00786798 9.29314932 15.55185360
4.80502202 11.65811059 14.44290534
7.07496121 0.01726941 6.73923510
4.76809951 11.51264154 11.32134634
7.07496121 0.01726941 9.68122516
4.76907117 11.54671936 8.21023025
7.04579590 13.81576756 12.65450160
4.76907117 11.54671936 5.26824020
7.24949818 0.19849203 15.60691847
9.45506084 2.42062265 14.41572870
11.68674117 4.62904936 6.73923510
9.35378781 2.29663005 11.31295174
11.68674117 4.62904936 9.68122516
9.38085126 2.32315932 8.21023025
11.68930970 4.57066783 12.62778639
9.38085126 2.32315932 5.26824020
11.85725122 4.77365426 15.57151119
9.34748166 6.75671311 14.32137318
11.68674117 9.24082932 6.73923510
9.38429999 6.95944111 11.29043370
11.68674117 9.24082932 9.68122516
9.38085126 6.93493941 8.21023025
11.72111894 9.27367787 12.63052151
9.38085126 6.93493941 5.26824020
11.51276135 9.06929213 15.54432340
9.37210414 11.54225927 14.51295483
11.68674117 0.01726941 6.73923510
9.40885855 11.57034694 11.34912163
11.68674117 0.01726941 9.68122516
9.38085126 11.54671936 8.21023025
11.71276835 0.05131970 12.67575400
9.38085126 11.54671936 5.26824020
11.60827694 13.83443531 15.62655030
1.53146519 3.73635767 14.17791492
3.76416435 3.32806627 6.73923510
1.16219803 1.31825250 6.73923510
3.32223758 0.89025723 14.13384579
1.55069272 3.70988942 11.19619483
3.76416435 3.32806627 9.68122516
1.16219803 1.31825250 9.68122516
3.36499611 0.92198720 11.18936383
1.45827431 3.62414255 8.21023025
3.82716537 3.21730151 12.66037359
1.06199765 1.39708295 12.67476105
3.46808808 1.02217623 8.21023025
1.45827431 3.62414255 5.26824020
3.71497405 3.18535059 15.63061448
1.18245145 1.40309523 15.67460262
3.46808808 1.02217623 5.26824020
1.61361930 8.34008075 14.14727671
3.76416435 7.93984623 6.73923510
1.16219803 5.93003246 6.73923510
3.41046541 5.52836459 14.20057141
1.56721059 8.32960768 11.19080285
3.76416435 7.93984623 9.68122516
1.16219803 5.93003246 9.68122516
3.37208700 5.54083563 11.19653440
1.45827431 8.23592250 8.21023025
3.87736054 7.86368088 12.69064697
1.09444540 6.03432117 12.65424600
3.46808808 5.63395618 8.21023025
1.45827431 8.23592250 5.26824020
3.75854305 7.88097381 15.67575978
1.07398971 5.93917775 15.59808498
3.46808808 5.63395618 5.26824020
1.51228069 12.87709702 14.15567329
3.76416435 12.55162618 6.73923510
1.16219803 10.54181255 6.73923510
3.40161024 10.22839810 14.17685807
1.53817699 12.93145828 11.17259914
3.76416435 12.55162618 9.68122516
1.16219803 10.54181255 9.68122516
3.38765882 10.15799863 11.18033640
1.45827431 12.84770246 8.21023025
3.86979081 12.46431121 12.65347324
1.06282362 10.61441336 12.64203911
3.46808808 10.24573627 8.21023025
1.45827431 12.84770246 5.26824020
3.89703660 12.67695845 15.59005917
1.00361031 10.47237270 15.58681209
3.46808808 10.24573627 5.26824020
6.10064032 3.64642367 14.17334028
8.37594431 3.32806627 6.73923510
5.77397812 1.31825250 6.73923510
8.03535351 0.99098597 14.15908335
6.14096882 3.70386122 11.17469624
8.37594431 3.32806627 9.68122516
5.77397812 1.31825250 9.68122516
7.99895633 0.93229176 11.17380162
6.07005440 3.62414255 8.21023025
8.46902211 3.24968824 12.63856714
5.67502694 1.39110110 12.65450606
8.07986803 1.02217623 8.21023025
6.07005440 3.62414255 5.26824020
8.53710886 3.48871809 15.52378382
5.64740122 1.20036005 15.61817378
8.07986803 1.02217623 5.26824020
6.17493084 8.33320874 14.22981990
8.37594431 7.93984623 6.73923510
5.77397812 5.93003246 6.73923510
7.89935420 5.52677325 14.13731157
6.16296396 8.32939766 11.19602567
8.37594431 7.93984623 9.68122516
5.77397812 5.93003246 9.68122516
7.96810740 5.53019196 11.19257821
6.07005440 8.23592250 8.21023025
8.44503232 7.82358274 12.64016467
5.67017309 6.00831461 12.67100672
8.07986803 5.63395618 8.21023025
6.07005440 8.23592250 5.26824020
8.50687256 7.89430513 15.69855472
5.78491980 6.00776438 15.70753707
8.07986803 5.63395618 5.26824020
6.21914554 12.96378497 14.13286894
8.37594431 12.55162618 6.73923510
5.77397812 10.54181255 6.73923510
7.99618940 10.11917722 14.19305954
6.17251616 12.93678019 11.18789583
8.37594431 12.55162618 9.68122516
5.77397812 10.54181255 9.68122516
7.98847703 10.15007970 11.19965417
6.07005440 12.84770246 8.21023025
8.47684765 12.46317381 12.68032691
5.70177411 10.63260116 12.65663809
8.07986803 10.24573627 8.21023025
6.07005440 12.84770246 5.26824020
8.33609244 12.45117622 15.67395221
5.77937058 10.67086984 15.64546262
8.07986803 10.24573627 5.26824020
10.85669465 3.73318094 14.11424814
12.98772440 3.32806627 6.73923510
10.38575808 1.31825250 6.73923510
12.61224199 0.92211988 14.18928391
10.78206323 3.71915993 11.17952897
12.98772440 3.32806627 9.68122516
10.38575808 1.31825250 9.68122516
12.60581644 0.92581516 11.19826717
10.68183435 3.62414255 8.21023025
13.09827720 3.24221010 12.65975860
10.31821699 1.42495867 12.64602898
12.69164812 1.02217623 8.21023025
10.68183435 3.62414255 5.26824020
12.99504841 3.28376883 15.66203783
10.39114514 1.45016652 15.63129659
12.69164812 1.02217623 5.26824020
10.75220878 8.25282486 14.11122843
12.98772440 7.93984623 6.73923510
10.38575808 5.93003246 6.73923510
12.61579200 5.61722496 14.12915325
10.76016479 8.31961911 11.17014513
12.98772440 7.93984623 9.68122516
10.38575808 5.93003246 9.68122516
12.61081017 5.55022650 11.17007504
10.68183435 8.23592250 8.21023025
13.09429193 7.86819508 12.63904937
10.26636490 6.00705172 12.64844088
12.69164812 5.63395618 8.21023025
10.68183435 8.23592250 5.26824020
13.12061962 8.04711466 15.61563457
10.23958909 5.82643758 15.52374915
12.69164812 5.63395618 5.26824020
10.72512873 12.95658838 14.19854019
12.98772440 12.55162618 6.73923510
10.38575808 10.54181255 6.73923510
12.52463191 10.13517918 14.13357061
10.77594607 12.94541482 11.19868946
12.98772440 12.55162618 9.68122516
10.38575808 10.54181255 9.68122516
12.59285881 10.15582981 11.17362874
10.68183435 12.84770246 8.21023025
13.05232022 12.44614486 12.65808999
10.28130333 10.62255144 12.67231670
12.69164812 10.24573627 8.21023025
10.68183435 12.84770246 5.26824020
13.00716679 12.52552041 15.61071193
10.37117673 10.57443531 15.69823175
12.69164812 10.24573627 5.26824020
6.82385062 9.03177484 17.50335040
2.77953585 5.05831873 17.42482729
2.91811726 9.90631332 17.34669107
1.83314921 12.94081886 17.25353406
6.58777490 3.68473483 17.24698021
7.79363145 0.89085588 17.25366657
12.16846017 5.50037307 17.27711985
10.85618634 8.20211654 17.13322246
11.37690191 13.57548852 17.42090554
6.03915773 9.56924957 19.94781059
7.57378153 9.28925079 18.85441958
5.00002021 8.03636432 19.74291466
6.67082595 9.70528514 21.71194990
5.29242348 11.16377777 19.35974937
8.44591446 10.46361438 18.69790019
8.32990458 8.08149949 19.21460417
4.86794819 7.74319568 18.69541448
5.43217190 7.18175316 20.26985797
4.00967882 8.21497220 20.17394355
7.12624536 8.77358235 22.07206291
7.38871310 10.52432150 21.84727584
5.81108146 9.91826000 22.36528707
4.28351272 11.26581686 19.78618280
5.87800009 12.03354098 19.68511442
5.19124301 11.19629566 18.26547539
8.93822069 10.61765511 19.54396949
9.08985574 10.27580987 17.97306584
7.93967799 11.33576765 18.46468087
7.70121566 7.21334782 19.16170427
9.18961462 7.92229983 18.34463205
8.70645771 8.18292388 20.10390050
8.99138616 7.95448125 16.53400625
2.38450189 5.86644966 17.71555237
3.70378651 9.47859406 17.70992063
2.16161208 12.04554093 17.48791921
6.97203209 2.79864633 17.45348457
8.73566204 0.79263451 17.47999223
13.03832203 5.31074866 17.66343389
11.30590738 7.33638356 17.31587106
12.03573153 13.01212482 17.85487239
--------------------------------------------------------------------------------------------------------
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 828051. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 41948. kBytes
fftplans : 58450. kBytes
grid : 171640. kBytes
one-center: 3981. kBytes
wavefun : 522032. 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 1835.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2362
Maximum index for augmentation-charges 1764 (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 : 2220
total energy-change (2. order) : 0.2529314E+05 (-0.8067195E+05)
number of electron 1835.0000000 magnetization
augmentation part 1835.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -779566.32545638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8813.31763650
PAW double counting = 144957.64711919 -143809.38955668
entropy T*S EENTRO = -0.03210880
eigenvalues EBANDS = -5636.40076925
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25293.13674901 eV
energy without entropy = 25293.16885782 energy(sigma->0) = 25293.14745195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.2291074E+05 (-0.2179872E+05)
number of electron 1835.0000000 magnetization
augmentation part 1835.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -779566.32545638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8813.31763650
PAW double counting = 144957.64711919 -143809.38955668
entropy T*S EENTRO = 0.05197435
eigenvalues EBANDS = -28547.22565694
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2382.39594448 eV
energy without entropy = 2382.34397013 energy(sigma->0) = 2382.37861970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2655
total energy-change (2. order) :-0.4612824E+04 (-0.4559335E+04)
number of electron 1835.0000000 magnetization
augmentation part 1835.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -779566.32545638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8813.31763650
PAW double counting = 144957.64711919 -143809.38955668
entropy T*S EENTRO = 0.10953160
eigenvalues EBANDS = -33160.10709128
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2230.42793261 eV
energy without entropy = -2230.53746421 energy(sigma->0) = -2230.46444314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3198
total energy-change (2. order) :-0.4482300E+03 (-0.4471340E+03)
number of electron 1835.0000000 magnetization
augmentation part 1835.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -779566.32545638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8813.31763650
PAW double counting = 144957.64711919 -143809.38955668
entropy T*S EENTRO = 0.24302810
eigenvalues EBANDS = -33608.47055150
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2678.65789634 eV
energy without entropy = -2678.90092443 energy(sigma->0) = -2678.73890570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3621
total energy-change (2. order) :-0.6200745E+02 (-0.6198904E+02)
number of electron 1834.9998657 magnetization
augmentation part 367.2702390 magnetization
Broyden mixing:
rms(total) = 0.19216E+02 rms(broyden)= 0.19212E+02
rms(prec ) = 0.20058E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -779566.32545638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8813.31763650
PAW double counting = 144957.64711919 -143809.38955668
entropy T*S EENTRO = 0.23535449
eigenvalues EBANDS = -33670.47032622
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2740.66534466 eV
energy without entropy = -2740.90069915 energy(sigma->0) = -2740.74379616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3114
total energy-change (2. order) : 0.5937194E+03 (-0.4363540E+03)
number of electron 1834.9999404 magnetization
augmentation part 382.3521721 magnetization
Broyden mixing:
rms(total) = 0.92369E+01 rms(broyden)= 0.92256E+01
rms(prec ) = 0.97603E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7556
0.7556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -780116.75585470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8895.33432119
PAW double counting = 167679.47262720 -166800.27377142
entropy T*S EENTRO = -0.07660765
eigenvalues EBANDS = -32338.96657474
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2146.94597568 eV
energy without entropy = -2146.86936803 energy(sigma->0) = -2146.92043980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3180
total energy-change (2. order) : 0.2809658E+02 (-0.1147191E+03)
number of electron 1834.9999035 magnetization
augmentation part 352.3986223 magnetization
Broyden mixing:
rms(total) = 0.51895E+01 rms(broyden)= 0.51862E+01
rms(prec ) = 0.54321E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0689
1.5172 0.6205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -780341.22422521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8874.53092489
PAW double counting = 178411.46832619 -177494.27149681
entropy T*S EENTRO = -0.21538340
eigenvalues EBANDS = -32103.45742762
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2118.84939752 eV
energy without entropy = -2118.63401412 energy(sigma->0) = -2118.77760305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3081
total energy-change (2. order) : 0.2545897E+02 (-0.1675928E+02)
number of electron 1834.9999124 magnetization
augmentation part 356.7096189 magnetization
Broyden mixing:
rms(total) = 0.32670E+01 rms(broyden)= 0.32632E+01
rms(prec ) = 0.35803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9565
1.6526 0.6084 0.6084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -780502.06352117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.06614449
PAW double counting = 192787.66659513 -191770.97021900
entropy T*S EENTRO = 0.07090729
eigenvalues EBANDS = -32010.48022312
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2093.39043194 eV
energy without entropy = -2093.46133923 energy(sigma->0) = -2093.41406771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3429
total energy-change (2. order) : 0.9067879E+00 (-0.6214254E+01)
number of electron 1834.9999108 magnetization
augmentation part 353.3313228 magnetization
Broyden mixing:
rms(total) = 0.19720E+01 rms(broyden)= 0.19682E+01
rms(prec ) = 0.20906E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0130
2.0035 1.0273 0.5106 0.5106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -780905.69510093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.56292826
PAW double counting = 197810.59896620 -196738.18413585
entropy T*S EENTRO = -0.04123843
eigenvalues EBANDS = -31663.04494772
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2092.48364404 eV
energy without entropy = -2092.44240560 energy(sigma->0) = -2092.46989789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3225
total energy-change (2. order) : 0.1343822E+01 (-0.3398451E+01)
number of electron 1834.9999134 magnetization
augmentation part 353.2935354 magnetization
Broyden mixing:
rms(total) = 0.15726E+01 rms(broyden)= 0.15711E+01
rms(prec ) = 0.16920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9467
2.1199 1.0783 0.5295 0.5295 0.4761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781152.83162559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8874.63382834
PAW double counting = 203721.73109930 -202535.32451872
entropy T*S EENTRO = -0.04022902
eigenvalues EBANDS = -31533.62826097
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2091.13982223 eV
energy without entropy = -2091.09959320 energy(sigma->0) = -2091.12641255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3189
total energy-change (2. order) : 0.1852847E+01 (-0.1199832E+01)
number of electron 1834.9999126 magnetization
augmentation part 351.9182862 magnetization
Broyden mixing:
rms(total) = 0.10250E+01 rms(broyden)= 0.10225E+01
rms(prec ) = 0.11799E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9067
2.1619 1.1468 0.6276 0.6276 0.5122 0.3640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781298.36579386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8877.44881387
PAW double counting = 204953.45292993 -203724.09267719
entropy T*S EENTRO = 0.05816897
eigenvalues EBANDS = -31432.10830175
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2089.28697559 eV
energy without entropy = -2089.34514456 energy(sigma->0) = -2089.30636525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3333
total energy-change (2. order) : 0.8394797E+00 (-0.6747348E+00)
number of electron 1834.9999098 magnetization
augmentation part 351.6595975 magnetization
Broyden mixing:
rms(total) = 0.67553E+00 rms(broyden)= 0.67257E+00
rms(prec ) = 0.78881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9055
2.0940 1.6207 0.6534 0.6211 0.6211 0.4096 0.3182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781425.77205460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8879.68557970
PAW double counting = 205605.97060325 -204344.27775576
entropy T*S EENTRO = 0.05606416
eigenvalues EBANDS = -31338.42981705
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2088.44749587 eV
energy without entropy = -2088.50356003 energy(sigma->0) = -2088.46618392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3198
total energy-change (2. order) : 0.6863724E+00 (-0.4625739E+00)
number of electron 1834.9999087 magnetization
augmentation part 351.2201292 magnetization
Broyden mixing:
rms(total) = 0.64801E+00 rms(broyden)= 0.64550E+00
rms(prec ) = 0.74456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8576
2.2173 1.6298 0.7959 0.5782 0.5782 0.4724 0.2945 0.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781462.02495966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8882.69289486
PAW double counting = 205937.94168580 -204640.22569104
entropy T*S EENTRO = 0.03905127
eigenvalues EBANDS = -31340.50398914
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.76112347 eV
energy without entropy = -2087.80017474 energy(sigma->0) = -2087.77414056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3099
total energy-change (2. order) : 0.1394250E+00 (-0.4266229E+00)
number of electron 1834.9999100 magnetization
augmentation part 351.2080823 magnetization
Broyden mixing:
rms(total) = 0.39755E+00 rms(broyden)= 0.39391E+00
rms(prec ) = 0.51537E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8733
2.4380 1.6397 1.0251 0.6249 0.6249 0.5775 0.3559 0.3559 0.2179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781528.71385567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8883.83396701
PAW double counting = 206284.85337540 -204971.96824546
entropy T*S EENTRO = -0.04289758
eigenvalues EBANDS = -31289.90392666
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.62169851 eV
energy without entropy = -2087.57880094 energy(sigma->0) = -2087.60739932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) : 0.1701681E+00 (-0.1547421E+00)
number of electron 1834.9999109 magnetization
augmentation part 351.1379599 magnetization
Broyden mixing:
rms(total) = 0.30426E+00 rms(broyden)= 0.30273E+00
rms(prec ) = 0.36790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8664
2.5929 1.5326 1.2484 0.6553 0.6553 0.6369 0.4466 0.3437 0.3437 0.2087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781619.13133906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8885.34087988
PAW double counting = 206603.40370871 -205271.87906151
entropy T*S EENTRO = -0.05285287
eigenvalues EBANDS = -31219.45275000
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.45153042 eV
energy without entropy = -2087.39867755 energy(sigma->0) = -2087.43391280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) : 0.1377651E+00 (-0.6702148E-01)
number of electron 1834.9999101 magnetization
augmentation part 351.1348498 magnetization
Broyden mixing:
rms(total) = 0.19869E+00 rms(broyden)= 0.19809E+00
rms(prec ) = 0.22931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8635
2.6128 1.6510 1.1169 0.9735 0.6346 0.6346 0.4884 0.4884 0.3477 0.3477
0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781645.62316608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8886.22374122
PAW double counting = 206836.72620716 -205495.32536310
entropy T*S EENTRO = -0.08102436
eigenvalues EBANDS = -31203.55404457
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.31376528 eV
energy without entropy = -2087.23274092 energy(sigma->0) = -2087.28675716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3018
total energy-change (2. order) : 0.2890197E-01 (-0.3018083E-01)
number of electron 1834.9999103 magnetization
augmentation part 351.0204017 magnetization
Broyden mixing:
rms(total) = 0.14478E+00 rms(broyden)= 0.14408E+00
rms(prec ) = 0.16462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8660
2.6555 1.7757 1.2208 1.2208 0.5848 0.5848 0.5656 0.5656 0.3394 0.3394
0.3358 0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781679.60265292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8886.61764145
PAW double counting = 206842.81831923 -205496.96179375
entropy T*S EENTRO = -0.07586580
eigenvalues EBANDS = -31174.40039596
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.28486332 eV
energy without entropy = -2087.20899752 energy(sigma->0) = -2087.25957472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3198
total energy-change (2. order) : 0.2200562E-01 (-0.1005650E-01)
number of electron 1834.9999101 magnetization
augmentation part 350.9874551 magnetization
Broyden mixing:
rms(total) = 0.92701E-01 rms(broyden)= 0.92128E-01
rms(prec ) = 0.10752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8694
2.7632 1.6768 1.6768 1.0503 0.6447 0.6447 0.5904 0.5904 0.4243 0.3591
0.3591 0.3181 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781715.83857045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8886.83584488
PAW double counting = 206848.23866852 -205499.04414354
entropy T*S EENTRO = -0.07281179
eigenvalues EBANDS = -31141.70172975
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.26285770 eV
energy without entropy = -2087.19004591 energy(sigma->0) = -2087.23858710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3063
total energy-change (2. order) : 0.6897900E-02 (-0.4803117E-02)
number of electron 1834.9999100 magnetization
augmentation part 350.9802145 magnetization
Broyden mixing:
rms(total) = 0.69291E-01 rms(broyden)= 0.69090E-01
rms(prec ) = 0.82541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8607
2.7808 1.7618 1.7618 1.0105 0.6761 0.6761 0.6343 0.6343 0.4617 0.4617
0.3447 0.3447 0.2039 0.2970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781747.44617472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8886.96148900
PAW double counting = 206875.84437100 -205524.40897198
entropy T*S EENTRO = -0.07452993
eigenvalues EBANDS = -31112.45202761
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.25595980 eV
energy without entropy = -2087.18142988 energy(sigma->0) = -2087.23111649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3207
total energy-change (2. order) : 0.3104791E-02 (-0.2380395E-02)
number of electron 1834.9999101 magnetization
augmentation part 350.9654556 magnetization
Broyden mixing:
rms(total) = 0.54270E-01 rms(broyden)= 0.54045E-01
rms(prec ) = 0.65290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8552
2.7636 1.7454 1.7454 1.0805 1.0805 0.6485 0.6485 0.5840 0.5569 0.4749
0.3496 0.3496 0.3256 0.2039 0.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781768.81542275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8887.01244308
PAW double counting = 206871.13845912 -205519.04358664
entropy T*S EENTRO = -0.07463978
eigenvalues EBANDS = -31091.78999248
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.25285501 eV
energy without entropy = -2087.17821523 energy(sigma->0) = -2087.22797509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3171
total energy-change (2. order) : 0.1480161E-02 (-0.1604638E-02)
number of electron 1834.9999102 magnetization
augmentation part 350.9551316 magnetization
Broyden mixing:
rms(total) = 0.27803E-01 rms(broyden)= 0.27497E-01
rms(prec ) = 0.38103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8847
2.7099 1.9925 1.6897 1.6897 0.9618 0.6988 0.6988 0.6417 0.5735 0.5735
0.4497 0.3462 0.3462 0.2039 0.3133 0.2654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781791.59195096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8887.06138503
PAW double counting = 206856.78070465 -205504.21536568
entropy T*S EENTRO = -0.07640666
eigenvalues EBANDS = -31069.52962567
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.25137485 eV
energy without entropy = -2087.17496819 energy(sigma->0) = -2087.22590596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3045
total energy-change (2. order) :-0.1210436E-02 (-0.7193162E-03)
number of electron 1834.9999102 magnetization
augmentation part 350.9440370 magnetization
Broyden mixing:
rms(total) = 0.27521E-01 rms(broyden)= 0.27472E-01
rms(prec ) = 0.35511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8989
2.5739 2.4155 1.7753 1.7753 0.9642 0.7957 0.7957 0.5852 0.5852 0.5571
0.5571 0.4215 0.3477 0.3477 0.2039 0.3146 0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781821.53024433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8887.13569934
PAW double counting = 206841.92567395 -205488.78474333
entropy T*S EENTRO = -0.07705054
eigenvalues EBANDS = -31040.24180481
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.25258529 eV
energy without entropy = -2087.17553475 energy(sigma->0) = -2087.22690177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3081
total energy-change (2. order) :-0.1256148E-02 (-0.3624764E-03)
number of electron 1834.9999102 magnetization
augmentation part 350.9403119 magnetization
Broyden mixing:
rms(total) = 0.15434E-01 rms(broyden)= 0.15385E-01
rms(prec ) = 0.22617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9045
2.6230 2.6230 1.7692 1.7692 1.0139 0.8400 0.8400 0.6047 0.6047 0.6152
0.6152 0.3472 0.3472 0.4643 0.4193 0.2039 0.3156 0.2649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781846.72721975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8887.19603452
PAW double counting = 206835.21763982 -205481.75281552
entropy T*S EENTRO = -0.07722745
eigenvalues EBANDS = -31015.43013749
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.25384143 eV
energy without entropy = -2087.17661399 energy(sigma->0) = -2087.22809895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3036
total energy-change (2. order) :-0.2239410E-02 (-0.2171084E-03)
number of electron 1834.9999102 magnetization
augmentation part 350.9408949 magnetization
Broyden mixing:
rms(total) = 0.98519E-02 rms(broyden)= 0.97855E-02
rms(prec ) = 0.15963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9275
2.8218 2.8218 1.8073 1.8073 0.9509 0.9509 0.8848 0.8848 0.6006 0.6006
0.5631 0.5631 0.3474 0.3474 0.4768 0.4089 0.2039 0.3152 0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781866.69540344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8887.24173606
PAW double counting = 206832.18364412 -205478.57043282
entropy T*S EENTRO = -0.07709566
eigenvalues EBANDS = -30995.65841354
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.25608084 eV
energy without entropy = -2087.17898518 energy(sigma->0) = -2087.23038229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2973
total energy-change (2. order) :-0.3796730E-02 (-0.1444458E-03)
number of electron 1834.9999102 magnetization
augmentation part 350.9415171 magnetization
Broyden mixing:
rms(total) = 0.78164E-02 rms(broyden)= 0.78006E-02
rms(prec ) = 0.11832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9549
3.2712 2.8287 1.8570 1.8570 1.1586 1.1586 0.8463 0.8463 0.6177 0.6177
0.5736 0.5736 0.5594 0.3473 0.3473 0.4448 0.4084 0.2039 0.3151 0.2650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781892.51839297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8887.28874494
PAW double counting = 206828.18939909 -205474.49156398
entropy T*S EENTRO = -0.07715460
eigenvalues EBANDS = -30969.97079449
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.25987757 eV
energy without entropy = -2087.18272298 energy(sigma->0) = -2087.23415937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2856
total energy-change (2. order) :-0.3398721E-02 (-0.8729879E-04)
number of electron 1834.9999102 magnetization
augmentation part 350.9381812 magnetization
Broyden mixing:
rms(total) = 0.58313E-02 rms(broyden)= 0.58203E-02
rms(prec ) = 0.85033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9988
3.9724 2.7575 1.9686 1.9686 1.3110 1.3110 0.8670 0.8670 0.7125 0.6208
0.6208 0.5769 0.5769 0.3473 0.3473 0.5014 0.4571 0.4065 0.2039 0.3152
0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781912.70556840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8887.31230533
PAW double counting = 206824.02564800 -205470.34020161
entropy T*S EENTRO = -0.07720073
eigenvalues EBANDS = -30949.79814332
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.26327629 eV
energy without entropy = -2087.18607556 energy(sigma->0) = -2087.23754272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2766
total energy-change (2. order) :-0.3229616E-02 (-0.5372835E-04)
number of electron 1834.9999102 magnetization
augmentation part 350.9359148 magnetization
Broyden mixing:
rms(total) = 0.42623E-02 rms(broyden)= 0.42519E-02
rms(prec ) = 0.58545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0393
4.7700 2.7396 2.0647 2.0647 1.4034 1.4034 0.9164 0.9164 0.7589 0.6436
0.6436 0.6013 0.6013 0.3473 0.3473 0.4979 0.4979 0.4567 0.4071 0.2039
0.3152 0.2650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781929.19471330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8887.32531123
PAW double counting = 206822.61222020 -205469.01282058
entropy T*S EENTRO = -0.07722146
eigenvalues EBANDS = -30933.23916644
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.26650591 eV
energy without entropy = -2087.18928445 energy(sigma->0) = -2087.24076542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2649
total energy-change (2. order) :-0.2032425E-02 (-0.2584013E-04)
number of electron 1834.9999102 magnetization
augmentation part 350.9363396 magnetization
Broyden mixing:
rms(total) = 0.30601E-02 rms(broyden)= 0.30468E-02
rms(prec ) = 0.39976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0861
5.7528 2.7917 2.0630 1.9629 1.9629 1.0426 1.0426 0.8790 0.8790 0.8764
0.6119 0.6119 0.5981 0.5595 0.5595 0.3473 0.3473 0.4550 0.4375 0.4145
0.2039 0.3152 0.2650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781938.14800511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8887.32582293
PAW double counting = 206822.89503190 -205469.43982838
entropy T*S EENTRO = -0.07734445
eigenvalues EBANDS = -30924.14409967
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.26853834 eV
energy without entropy = -2087.19119388 energy(sigma->0) = -2087.24275685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2361
total energy-change (2. order) :-0.1406137E-02 (-0.1081647E-04)
number of electron 1834.9999102 magnetization
augmentation part 350.9371890 magnetization
Broyden mixing:
rms(total) = 0.19022E-02 rms(broyden)= 0.18980E-02
rms(prec ) = 0.25717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1259
6.5138 2.8704 2.3335 1.9567 1.9567 1.2539 1.2539 0.8805 0.8805 0.7719
0.6066 0.6066 0.6285 0.6285 0.5367 0.5367 0.3473 0.3473 0.4789 0.4373
0.4120 0.2039 0.3152 0.2650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781943.21359320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8887.32131255
PAW double counting = 206822.99338469 -205469.67083995
entropy T*S EENTRO = -0.07744617
eigenvalues EBANDS = -30918.94264685
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.26994447 eV
energy without entropy = -2087.19249831 energy(sigma->0) = -2087.24412908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.1005207E-02 (-0.5200276E-05)
number of electron 1834.9999102 magnetization
augmentation part 350.9371263 magnetization
Broyden mixing:
rms(total) = 0.13828E-02 rms(broyden)= 0.13797E-02
rms(prec ) = 0.19259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1448
7.0006 2.9240 2.2369 2.2369 1.7097 1.5418 1.1838 0.8875 0.8875 0.9661
0.6923 0.6923 0.6067 0.6067 0.5519 0.5519 0.5580 0.3473 0.3473 0.2039
0.4483 0.4483 0.4109 0.3152 0.2650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781945.61993874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8887.31963069
PAW double counting = 206823.27640710 -205469.99101961
entropy T*S EENTRO = -0.07747337
eigenvalues EBANDS = -30916.49844019
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.27094968 eV
energy without entropy = -2087.19347631 energy(sigma->0) = -2087.24512522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1911
total energy-change (2. order) :-0.7341761E-03 (-0.2944886E-05)
number of electron 1834.9999102 magnetization
augmentation part 350.9366925 magnetization
Broyden mixing:
rms(total) = 0.10215E-02 rms(broyden)= 0.10193E-02
rms(prec ) = 0.13854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1714
7.3974 2.8817 2.8817 1.9478 1.9478 1.4845 1.3142 1.0610 0.8863 0.8863
0.7749 0.7319 0.6085 0.6085 0.6074 0.6074 0.5225 0.5225 0.3473 0.3473
0.2039 0.4473 0.4473 0.4118 0.3152 0.2650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781946.76937952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8887.31855315
PAW double counting = 206823.26163395 -205469.96063460
entropy T*S EENTRO = -0.07738279
eigenvalues EBANDS = -30915.36435847
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.27168385 eV
energy without entropy = -2087.19430106 energy(sigma->0) = -2087.24588959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1866
total energy-change (2. order) :-0.5948154E-03 (-0.2536731E-05)
number of electron 1834.9999102 magnetization
augmentation part 350.9367378 magnetization
Broyden mixing:
rms(total) = 0.55593E-03 rms(broyden)= 0.55413E-03
rms(prec ) = 0.78806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2062
7.7410 3.4527 2.7733 1.9630 1.9630 1.8506 1.2571 1.2571 0.8757 0.8757
0.8273 0.8273 0.6072 0.6072 0.6255 0.6255 0.5835 0.5326 0.5326 0.3473
0.3473 0.2039 0.4496 0.4496 0.4112 0.3152 0.2650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781947.48711197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8887.31683313
PAW double counting = 206824.01232243 -205470.68304493
entropy T*S EENTRO = -0.07735490
eigenvalues EBANDS = -30914.67380687
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.27227867 eV
energy without entropy = -2087.19492377 energy(sigma->0) = -2087.24649371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1812
total energy-change (2. order) :-0.3570107E-03 (-0.1682179E-05)
number of electron 1834.9999102 magnetization
augmentation part 350.9367193 magnetization
Broyden mixing:
rms(total) = 0.38422E-03 rms(broyden)= 0.38370E-03
rms(prec ) = 0.51668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2308
7.9814 3.9736 2.7418 2.1225 2.1225 1.7721 1.4311 1.1248 0.8727 0.8727
0.9183 0.9183 0.7320 0.6068 0.6068 0.6190 0.6190 0.2039 0.3473 0.3473
0.5926 0.5249 0.5249 0.4475 0.4475 0.4113 0.3152 0.2650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781947.85941070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8887.31461575
PAW double counting = 206823.82822262 -205470.49538954
entropy T*S EENTRO = -0.07736397
eigenvalues EBANDS = -30914.30319428
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.27263568 eV
energy without entropy = -2087.19527172 energy(sigma->0) = -2087.24684769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1659
total energy-change (2. order) :-0.1557041E-03 (-0.7221082E-06)
number of electron 1834.9999102 magnetization
augmentation part 350.9369151 magnetization
Broyden mixing:
rms(total) = 0.25787E-03 rms(broyden)= 0.25757E-03
rms(prec ) = 0.34127E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2531
8.1964 4.4803 2.5929 2.5929 1.9154 1.9154 1.4784 1.1334 1.1334 0.8759
0.8759 0.8834 0.7485 0.7485 0.6072 0.6072 0.2039 0.3473 0.3473 0.5927
0.5927 0.2650 0.3152 0.5257 0.5257 0.5331 0.4112 0.4472 0.4472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781948.00053909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8887.31388176
PAW double counting = 206823.73641722 -205470.39850435
entropy T*S EENTRO = -0.07737346
eigenvalues EBANDS = -30914.16655790
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.27279139 eV
energy without entropy = -2087.19541793 energy(sigma->0) = -2087.24700023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1614
total energy-change (2. order) :-0.6898548E-04 (-0.4766207E-06)
number of electron 1834.9999102 magnetization
augmentation part 350.9369836 magnetization
Broyden mixing:
rms(total) = 0.17643E-03 rms(broyden)= 0.17626E-03
rms(prec ) = 0.24028E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
8.3671 4.8959 2.7089 2.7089 1.9630 1.9630 1.5126 1.1904 1.1904 0.8679
0.8679 0.8662 0.8662 0.9036 0.6104 0.6104 0.6047 0.6047 0.2039 0.3473
0.3473 0.2650 0.3152 0.5894 0.5235 0.5235 0.5145 0.4113 0.4475 0.4475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781948.05511580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8887.31353581
PAW double counting = 206823.49527257 -205470.15862478
entropy T*S EENTRO = -0.07737277
eigenvalues EBANDS = -30914.11043984
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.27286037 eV
energy without entropy = -2087.19548760 energy(sigma->0) = -2087.24706945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1605
total energy-change (2. order) :-0.4115034E-04 (-0.3810444E-06)
number of electron 1834.9999102 magnetization
augmentation part 350.9370392 magnetization
Broyden mixing:
rms(total) = 0.14168E-03 rms(broyden)= 0.14151E-03
rms(prec ) = 0.18654E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2947
8.4921 5.3732 2.7712 2.7712 1.9733 1.9733 1.8336 1.1833 1.1833 0.8826
0.8826 0.9614 0.9614 0.8251 0.2039 0.3473 0.3473 0.6072 0.6072 0.6490
0.6490 0.6234 0.6234 0.2650 0.3152 0.5264 0.5264 0.4112 0.4461 0.4461
0.4732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781948.09428166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8887.31352772
PAW double counting = 206823.40712752 -205470.06826072
entropy T*S EENTRO = -0.07736883
eigenvalues EBANDS = -30914.07352998
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.27290152 eV
energy without entropy = -2087.19553269 energy(sigma->0) = -2087.24711191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) :-0.2397865E-04 (-0.2670522E-06)
number of electron 1834.9999102 magnetization
augmentation part 350.9370098 magnetization
Broyden mixing:
rms(total) = 0.84101E-04 rms(broyden)= 0.83960E-04
rms(prec ) = 0.11683E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3006
8.5620 5.6250 2.8741 2.7039 2.3142 1.8898 1.8898 1.2250 1.2250 0.8857
0.8857 0.9697 0.8913 0.8913 0.7548 0.7548 0.6078 0.6078 0.6018 0.6018
0.2039 0.3473 0.3473 0.2650 0.3152 0.5749 0.5216 0.5216 0.4112 0.4474
0.4474 0.4556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781948.11797235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8887.31350444
PAW double counting = 206823.41671581 -205470.07650629
entropy T*S EENTRO = -0.07736421
eigenvalues EBANDS = -30914.05118733
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.27292550 eV
energy without entropy = -2087.19556129 energy(sigma->0) = -2087.24713743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1533
total energy-change (2. order) :-0.1023785E-04 (-0.1630168E-06)
number of electron 1834.9999102 magnetization
augmentation part 350.9370062 magnetization
Broyden mixing:
rms(total) = 0.66254E-04 rms(broyden)= 0.66193E-04
rms(prec ) = 0.91746E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3084
8.6033 5.8376 3.0247 2.6977 2.3342 1.9413 1.9413 1.2629 1.1665 1.1665
1.0215 1.0215 0.8814 0.8814 0.7810 0.2039 0.6827 0.6827 0.6077 0.6077
0.3473 0.3473 0.6065 0.6065 0.2650 0.3152 0.5239 0.5239 0.5488 0.4112
0.4458 0.4458 0.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781948.13555984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8887.31340290
PAW double counting = 206823.44246075 -205470.10273610
entropy T*S EENTRO = -0.07736272
eigenvalues EBANDS = -30914.03302517
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.27293574 eV
energy without entropy = -2087.19557302 energy(sigma->0) = -2087.24714816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1443
total energy-change (2. order) :-0.6950897E-05 (-0.1147864E-06)
number of electron 1834.9999102 magnetization
augmentation part 350.9370062 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3754.26704477
Ewald energy TEWEN = 614899.69724994
-Hartree energ DENC = -781948.15125548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8887.31334587
PAW double counting = 206823.44642130 -205470.10792610
entropy T*S EENTRO = -0.07736545
eigenvalues EBANDS = -30914.01604726
atomic energy EATOM = 181880.35558972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.27294269 eV
energy without entropy = -2087.19557723 energy(sigma->0) = -2087.24715420
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0397 0.7215 0.9892 0.7089 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -80.8719 2 -81.4062 3 -81.3075 4 -81.1645 5 -81.4049
6 -81.4230 7 -81.7571 8 -80.8284 9 -80.6656 10 -81.4048
11 -81.2292 12 -81.1293 13 -81.3986 14 -81.3728 15 -81.7573
16 -80.7956 17 -80.6769 18 -81.4014 19 -81.2305 20 -81.1269
21 -81.3999 22 -81.3322 23 -81.7568 24 -80.7809 25 -80.7447
26 -81.4050 27 -81.2360 28 -81.1170 29 -81.3972 30 -81.3828
31 -81.7571 32 -80.7174 33 -80.8317 34 -81.4093 35 -81.2278
36 -81.1952 37 -81.3993 38 -81.4450 39 -81.7605 40 -81.1177
41 -80.7506 42 -81.4039 43 -81.2746 44 -81.1145 45 -81.4066
46 -81.3266 47 -81.7597 48 -80.8377 49 -80.6757 50 -81.4027
51 -81.2411 52 -81.1135 53 -81.4035 54 -81.3081 55 -81.7569
56 -80.8799 57 -80.9966 58 -81.4027 59 -81.3145 60 -81.1007
61 -81.4182 62 -81.3007 63 -81.7602 64 -80.7961 65 -80.8647
66 -81.4072 67 -81.2363 68 -81.1771 69 -81.3982 70 -81.4515
71 -81.7594 72 -80.7829 73 -74.5607 74 -74.9588 75 -74.9538
76 -74.5749 77 -74.6755 78 -74.3467 79 -74.3669 80 -74.6163
81 -74.6214 82 -74.4493 83 -74.4922 84 -74.6123 85 -74.1348
86 -74.1132 87 -74.1655 88 -74.1342 89 -74.6133 90 -74.9577
91 -74.9569 92 -74.6447 93 -74.6645 94 -74.3156 95 -74.3494
96 -74.5644 97 -74.6166 98 -74.4306 99 -74.4385 100 -74.6321
101 -74.1367 102 -74.0790 103 -74.0841 104 -74.1413 105 -74.5796
106 -74.9588 107 -74.9575 108 -74.5840 109 -74.5475 110 -74.3318
111 -74.3432 112 -74.6084 113 -74.6097 114 -74.4920 115 -74.4346
116 -74.6173 117 -74.1345 118 -74.1552 119 -74.1086 120 -74.1398
121 -74.5507 122 -74.9593 123 -74.9588 124 -74.6159 125 -74.5952
126 -74.3475 127 -74.3257 128 -74.5751 129 -74.6121 130 -74.4378
131 -74.4390 132 -74.6159 133 -74.1372 134 -74.2151 135 -74.1358
136 -74.1358 137 -74.7567 138 -74.9587 139 -74.9595 140 -74.6384
141 -74.6271 142 -74.4132 143 -74.3199 144 -74.6171 145 -74.6269
146 -74.4961 147 -74.4342 148 -74.6211 149 -74.1416 150 -74.8649
151 -74.0849 152 -74.1380 153 -74.5782 154 -74.9570 155 -74.9595
156 -74.7184 157 -74.6494 158 -74.3102 159 -74.3807 160 -74.6886
161 -74.6169 162 -74.4399 163 -74.4491 164 -74.6234 165 -74.1388
166 -74.1043 167 -74.1749 168 -74.1400 169 -74.5692 170 -74.9593
171 -74.9574 172 -74.5592 173 -74.6401 174 -74.3105 175 -74.3587
176 -74.6755 177 -74.6112 178 -74.5154 179 -74.4496 180 -74.6226
181 -74.1331 182 -74.1659 183 -74.1473 184 -74.1356 185 -74.6059
186 -74.9586 187 -74.9617 188 -74.6321 189 -74.5743 190 -74.3293
191 -74.3668 192 -74.5836 193 -74.6132 194 -74.4325 195 -74.5304
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-.832E+02 -.395E+01 -.362E+03 0.913E+02 0.319E+01 0.364E+03 -.795E+01 0.754E+00 -.198E+01 0.130E-04 0.278E-04 0.630E-04
-.794E+02 0.213E+02 -.372E+03 0.870E+02 -.229E+02 0.376E+03 -.738E+01 0.155E+01 -.337E+01 0.747E-06 -.238E-04 0.107E-03
-.410E+02 0.644E+02 -.359E+03 0.445E+02 -.710E+02 0.361E+03 -.346E+01 0.672E+01 -.146E+01 0.352E-04 -.213E-04 0.556E-04
-.618E+02 0.449E+02 -.371E+03 0.676E+02 -.499E+02 0.375E+03 -.563E+01 0.481E+01 -.379E+01 0.196E-04 0.227E-04 0.907E-04
-----------------------------------------------------------------------------------------------
-.143E+03 0.768E+02 0.347E+03 -.504E-11 -.661E-12 0.469E-10 0.143E+03 -.767E+02 -.347E+03 -.463E-03 0.945E-04 -.179E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.17108 2.32578 14.49202 -0.030109 -0.001627 -0.006264
2.46318 4.62905 6.73924 -0.006014 -0.003255 -2.178072
0.17899 2.29927 11.32816 -0.010096 0.010726 -0.018019
2.46318 4.62905 9.68123 0.099331 0.077764 0.609805
0.15729 2.32316 8.21023 -0.049861 0.050556 1.647610
2.42551 4.59693 12.67783 0.002760 0.002877 -0.015855
0.15729 2.32316 5.26824 -0.000364 0.000117 3.258444
2.56263 4.66061 15.63353 0.018457 -0.048053 -0.079738
0.20867 7.00833 14.44785 -0.007193 -0.002307 0.008647
2.46318 9.24083 6.73924 -0.003153 -0.009854 -2.163426
0.14421 6.91285 11.32081 0.004758 0.003358 0.005292
2.46318 9.24083 9.68123 0.078548 -0.030039 0.461550
0.15729 6.93494 8.21023 -0.031875 0.017580 1.633816
2.44293 9.21834 12.64287 0.004950 -0.002636 -0.004037
0.15729 6.93494 5.26824 -0.007412 -0.002308 3.259935
2.54765 9.39957 15.57952 -0.030847 -0.008056 -0.032339
0.06372 11.50343 14.43463 0.015869 -0.021666 -0.014055
2.46318 0.01727 6.73924 -0.004332 0.007442 -2.162189
0.18388 11.57157 11.32038 0.007480 -0.010899 -0.016920
2.46318 0.01727 9.68123 0.048356 -0.133305 0.580696
0.15729 11.54672 8.21023 -0.012454 -0.014541 1.622170
2.49802 0.02922 12.67250 -0.004165 -0.002780 -0.000452
0.15729 11.54672 5.26824 -0.003389 0.009290 3.262115
2.25650 13.69518 15.64304 0.013199 0.001922 0.004635
4.70772 2.21725 14.46095 -0.005476 0.001855 -0.000468
7.07496 4.62905 6.73924 -0.015200 -0.001144 -2.161384
4.76753 2.32936 11.33050 0.006717 -0.002184 -0.008657
7.07496 4.62905 9.68123 -0.092705 0.041160 0.536533
4.76907 2.32316 8.21023 0.019906 -0.020843 1.670082
7.06364 4.62725 12.64581 -0.022346 -0.011046 -0.020848
4.76907 2.32316 5.26824 -0.008989 -0.013190 3.257476
6.87330 4.48449 15.63083 -0.022900 -0.014333 -0.011555
4.75661 6.94241 14.52270 -0.008106 -0.019996 0.012003
7.07496 9.24083 6.73924 0.002403 -0.001846 -2.181509
4.74690 6.91556 11.35399 -0.004105 -0.000188 -0.020496
7.07496 9.24083 9.68123 -0.102533 0.010585 0.410155
4.76907 6.93494 8.21023 0.011920 0.009808 1.751832
7.08720 9.24757 12.61328 -0.026830 0.004303 -0.021394
4.76907 6.93494 5.26824 0.002803 -0.000492 3.269649
7.00787 9.29315 15.55185 -0.101562 0.277724 -0.153631
4.80502 11.65811 14.44291 0.000322 0.016034 -0.011401
7.07496 0.01727 6.73924 -0.003061 0.005305 -2.153197
4.76810 11.51264 11.32135 0.001052 0.006752 -0.000386
7.07496 0.01727 9.68123 0.051192 0.021955 0.514073
4.76907 11.54672 8.21023 -0.035579 0.057034 1.606766
7.04580 13.81577 12.65450 -0.010043 0.004081 -0.010653
4.76907 11.54672 5.26824 0.001171 0.008098 3.274284
7.24950 0.19849 15.60692 -0.023008 0.000496 -0.030839
9.45506 2.42062 14.41573 -0.003144 0.027710 0.001112
11.68674 4.62905 6.73924 0.009602 0.000864 -2.156218
9.35379 2.29663 11.31295 0.009511 -0.008366 -0.007963
11.68674 4.62905 9.68123 0.129248 -0.052200 0.429291
9.38085 2.32316 8.21023 0.007374 0.013726 1.591488
11.68931 4.57067 12.62779 0.015843 0.001539 0.021930
9.38085 2.32316 5.26824 0.006966 -0.005407 3.258250
11.85725 4.77365 15.57151 0.031412 0.020154 0.080917
9.34748 6.75671 14.32137 0.293247 -0.125313 0.039782
11.68674 9.24083 6.73924 0.005680 0.000191 -2.146494
9.38430 6.95944 11.29043 0.010197 0.013188 -0.024100
11.68674 9.24083 9.68123 -0.047251 -0.019594 0.435088
9.38085 6.93494 8.21023 0.048498 -0.028226 1.471991
11.72112 9.27368 12.63052 0.000254 -0.019899 0.024050
9.38085 6.93494 5.26824 0.002803 0.000848 3.269833
11.51276 9.06929 15.54432 -0.295712 -0.260962 0.563432
9.37210 11.54226 14.51295 0.079822 0.023456 0.020154
11.68674 0.01727 6.73924 0.012749 0.009953 -2.178624
9.40886 11.57035 11.34912 -0.015134 0.003354 -0.006000
11.68674 0.01727 9.68123 -0.021173 -0.065112 0.558661
9.38085 11.54672 8.21023 -0.014273 -0.002657 1.742550
11.71277 0.05132 12.67575 0.010026 0.012994 0.008486
9.38085 11.54672 5.26824 0.000000 0.002364 3.269874
11.60828 13.83444 15.62655 0.038882 0.075267 -0.629348
1.53147 3.73636 14.17791 -0.014399 0.004246 -0.008028
3.76416 3.32807 6.73924 2.280467 -2.281487 -0.927805
1.16220 1.31825 6.73924 -2.285495 2.272907 -0.925434
3.32224 0.89026 14.13385 -0.003714 0.002435 -0.001534
1.55069 3.70989 11.19619 -0.005309 0.003289 0.008935
3.76416 3.32807 9.68123 1.836222 -1.911966 -0.288008
1.16220 1.31825 9.68123 -1.980727 1.984368 -0.215140
3.36500 0.92199 11.18936 0.011225 -0.002401 0.002594
1.45827 3.62414 8.21023 1.751891 1.751640 -0.126493
3.82717 3.21730 12.66037 0.007119 -0.003528 0.001841
1.06200 1.39708 12.67476 0.013898 0.002447 -0.001050
3.46809 1.02218 8.21023 -1.747402 -1.728347 -0.156726
1.45827 3.62414 5.26824 -0.351018 -0.349451 -0.243624
3.71497 3.18535 15.63061 -0.003998 -0.020011 -0.014096
1.18245 1.40310 15.67460 -0.005572 -0.000750 0.005433
3.46809 1.02218 5.26824 0.359280 0.365009 -0.249713
1.61362 8.34008 14.14728 0.008861 0.004346 0.014633
3.76416 7.93985 6.73924 2.283713 -2.278507 -0.932426
1.16220 5.93003 6.73924 -2.278432 2.278438 -0.923165
3.41047 5.52836 14.20057 0.021447 0.010148 0.002100
1.56721 8.32961 11.19080 0.000121 0.000937 0.005572
3.76416 7.93985 9.68123 1.894188 -1.896452 -0.294981
1.16220 5.93003 9.68123 -1.874119 1.884942 -0.298128
3.37209 5.54084 11.19653 0.008520 0.001159 0.010189
1.45827 8.23592 8.21023 1.749752 1.733814 -0.140189
3.87736 7.86368 12.69065 -0.012676 0.005563 -0.002645
1.09445 6.03432 12.65425 -0.001876 -0.009064 -0.001417
3.46809 5.63396 8.21023 -1.761120 -1.762726 -0.114273
1.45827 8.23592 5.26824 -0.350089 -0.365007 -0.252056
3.75854 7.88097 15.67576 0.001660 0.014740 -0.008601
1.07399 5.93918 15.59808 0.005938 0.010210 -0.000188
3.46809 5.63396 5.26824 0.355184 0.357523 -0.246374
1.51228 12.87710 14.15567 -0.018617 0.001528 -0.000792
3.76416 12.55163 6.73924 2.291806 -2.292889 -0.920519
1.16220 10.54181 6.73924 -2.284883 2.289913 -0.922436
3.40161 10.22840 14.17686 0.014659 0.003450 0.000179
1.53818 12.93146 11.17260 -0.011128 -0.003864 0.003730
3.76416 12.55163 9.68123 1.937200 -1.909655 -0.313927
1.16220 10.54181 9.68123 -1.942105 1.917355 -0.290157
3.38766 10.15800 11.18034 0.012850 -0.001654 0.006955
1.45827 12.84770 8.21023 1.728655 1.726819 -0.168306
3.86979 12.46431 12.65347 -0.007103 -0.001988 0.000191
1.06282 10.61441 12.64204 0.008393 0.002753 -0.002740
3.46809 10.24574 8.21023 -1.722065 -1.726891 -0.152308
1.45827 12.84770 5.26824 -0.351117 -0.363372 -0.254399
3.89704 12.67696 15.59006 -0.019509 -0.002223 0.001748
1.00361 10.47237 15.58681 0.020007 -0.009815 0.006119
3.46809 10.24574 5.26824 0.356185 0.355237 -0.256529
6.10064 3.64642 14.17334 -0.004498 -0.001934 -0.002431
8.37594 3.32807 6.73924 2.288842 -2.286593 -0.917189
5.77398 1.31825 6.73924 -2.275991 2.274781 -0.926410
8.03535 0.99099 14.15908 -0.016956 -0.005372 0.011907
6.14097 3.70386 11.17470 0.011658 0.003085 0.012093
8.37594 3.32807 9.68123 1.966218 -1.948081 -0.304164
5.77398 1.31825 9.68123 -1.941224 1.872211 -0.306096
7.99896 0.93229 11.17380 0.001439 0.003540 0.004054
6.07005 3.62414 8.21023 1.708107 1.722884 -0.173834
8.46902 3.24969 12.63857 -0.008159 0.004333 0.007269
5.67503 1.39110 12.65451 -0.023547 0.013296 -0.004034
8.07987 1.02218 8.21023 -1.726660 -1.718704 -0.161810
6.07005 3.62414 5.26824 -0.362409 -0.348256 -0.249953
8.53711 3.48872 15.52378 0.005763 -0.007121 0.003305
5.64740 1.20036 15.61817 0.002093 -0.013468 0.005224
8.07987 1.02218 5.26824 0.352781 0.362212 -0.254682
6.17493 8.33321 14.22982 0.031943 0.006374 0.015084
8.37594 7.93985 6.73924 2.288935 -2.279336 -0.914244
5.77398 5.93003 6.73924 -2.276707 2.283578 -0.933250
7.89935 5.52677 14.13731 0.041908 0.034563 0.014429
6.16296 8.32940 11.19603 0.023281 0.012231 0.014147
8.37594 7.93985 9.68123 1.927047 -1.964650 -0.251850
5.77398 5.93003 9.68123 -1.896068 1.906230 -0.297082
7.96811 5.53019 11.19258 0.007899 0.002410 0.009018
6.07005 8.23592 8.21023 1.759617 1.760185 -0.098894
8.44503 7.82358 12.64016 -0.016678 -0.006775 0.031738
5.67017 6.00831 12.67101 -0.013476 -0.001953 -0.005888
8.07987 5.63396 8.21023 -1.731661 -1.727157 -0.137234
6.07005 8.23592 5.26824 -0.363565 -0.363200 -0.254530
8.50687 7.89431 15.69855 -0.818383 0.141218 -0.567117
5.78492 6.00776 15.70754 0.007049 0.003390 -0.009682
8.07987 5.63396 5.26824 0.360071 0.360093 -0.254561
6.21915 12.96378 14.13287 0.006631 -0.007955 0.009433
8.37594 12.55163 6.73924 2.289739 -2.283249 -0.935748
5.77398 10.54181 6.73924 -2.273238 2.284583 -0.923587
7.99619 10.11918 14.19306 -0.054534 -0.091449 0.052070
6.17252 12.93678 11.18790 0.009206 -0.002962 0.004522
8.37594 12.55163 9.68123 1.919911 -1.930378 -0.301535
5.77398 10.54181 9.68123 -1.854841 1.900757 -0.255768
7.98848 10.15008 11.19965 0.001093 -0.005499 0.013108
6.07005 12.84770 8.21023 1.716832 1.719614 -0.160595
8.47685 12.46317 12.68033 -0.005885 -0.008683 -0.015635
5.70177 10.63260 12.65664 -0.001365 -0.004327 -0.001225
8.07987 10.24574 8.21023 -1.764024 -1.774031 -0.102668
6.07005 12.84770 5.26824 -0.369774 -0.363894 -0.257103
8.33609 12.45118 15.67395 0.013701 0.011513 0.010169
5.77937 10.67087 15.64546 -0.002908 -0.035047 -0.011792
8.07987 10.24574 5.26824 0.353529 0.353095 -0.258118
10.85669 3.73318 14.11425 -0.008344 -0.010103 -0.006013
12.98772 3.32807 6.73924 2.277330 -2.290829 -0.924916
10.38576 1.31825 6.73924 -2.284136 2.271889 -0.925101
12.61224 0.92212 14.18928 0.014359 0.012016 -0.004274
10.78206 3.71916 11.17953 -0.003758 0.006872 0.001378
12.98772 3.32807 9.68123 1.914444 -1.948545 -0.325172
10.38576 1.31825 9.68123 -1.861505 1.894227 -0.293921
12.60582 0.92582 11.19827 -0.015217 -0.002711 0.012230
10.68183 3.62414 8.21023 1.725166 1.736734 -0.168384
13.09828 3.24221 12.65976 0.010228 0.001336 -0.003240
10.31822 1.42496 12.64603 0.004693 0.008121 -0.006030
12.69165 1.02218 8.21023 -1.742362 -1.749555 -0.118233
10.68183 3.62414 5.26824 -0.359920 -0.350412 -0.249192
12.99505 3.28377 15.66204 -0.007912 -0.015002 -0.007706
10.39115 1.45017 15.63130 -0.110563 0.106887 -0.051886
12.69165 1.02218 5.26824 0.361590 0.362405 -0.243572
10.75221 8.25282 14.11123 -0.033559 -0.029885 -0.109310
12.98772 7.93985 6.73924 2.273549 -2.279509 -0.927016
10.38576 5.93003 6.73924 -2.299580 2.293470 -0.905169
12.61579 5.61722 14.12915 0.001030 0.004374 -0.009708
10.76016 8.31962 11.17015 -0.002498 -0.003161 0.003638
12.98772 7.93985 9.68123 1.964808 -1.920535 -0.318288
10.38576 5.93003 9.68123 -2.051805 1.982665 -0.300117
12.61081 5.55023 11.17008 -0.009382 0.006171 0.002129
10.68183 8.23592 8.21023 1.692141 1.688016 -0.184639
13.09429 7.86820 12.63905 0.015979 -0.004984 0.000104
10.26636 6.00705 12.64844 -0.026677 0.014848 0.068558
12.69165 5.63396 8.21023 -1.713212 -1.713810 -0.177382
10.68183 8.23592 5.26824 -0.361292 -0.371703 -0.257545
13.12062 8.04711 15.61563 0.106612 -0.027637 -0.060215
10.23959 5.82644 15.52375 -0.134917 0.063354 -0.121799
12.69165 5.63396 5.26824 0.364566 0.359720 -0.252201
10.72513 12.95659 14.19854 -0.019227 -0.024998 0.018333
12.98772 12.55163 6.73924 2.271006 -2.279293 -0.924100
10.38576 10.54181 6.73924 -2.284573 2.290049 -0.936428
12.52463 10.13518 14.13357 0.031278 0.010039 -0.015201
10.77595 12.94541 11.19869 -0.007054 -0.006988 0.008523
12.98772 12.55163 9.68123 1.845425 -1.861614 -0.309986
10.38576 10.54181 9.68123 -1.937222 1.952839 -0.293437
12.59286 10.15583 11.17363 -0.011901 0.001920 -0.006492
10.68183 12.84770 8.21023 1.762847 1.765066 -0.108412
13.05232 12.44614 12.65809 0.003671 0.002637 0.007257
10.28130 10.62255 12.67232 -0.002533 0.004121 -0.006447
12.69165 10.24574 8.21023 -1.719023 -1.729073 -0.179058
10.68183 12.84770 5.26824 -0.357714 -0.359809 -0.249892
13.00717 12.52552 15.61071 0.130661 -0.078418 -0.049155
10.37118 10.57444 15.69823 -0.059425 0.105697 -0.044098
12.69165 10.24574 5.26824 0.365403 0.353451 -0.255863
6.82385 9.03177 17.50335 1.155098 0.326940 2.264482
2.77954 5.05832 17.42483 0.646610 -1.286505 -0.444664
2.91812 9.90631 17.34669 -0.319816 0.184407 -0.117051
1.83315 12.94082 17.25353 -0.000547 -0.002663 -0.011235
6.58777 3.68473 17.24698 -0.000780 -0.011381 -0.004833
7.79363 0.89086 17.25367 -0.218483 0.018210 -0.039565
12.16846 5.50037 17.27712 -0.199778 -0.004786 -0.137888
10.85619 8.20212 17.13322 0.251273 0.132427 -0.204789
11.37690 13.57549 17.42091 -0.253556 0.031009 0.557100
6.03916 9.56925 19.94781 -0.106305 -0.044413 -0.222373
7.57378 9.28925 18.85442 -1.820742 -0.153822 -1.756769
5.00002 8.03636 19.74291 0.050689 0.101273 -0.045774
6.67083 9.70529 21.71195 0.067166 -0.010078 -0.077506
5.29242 11.16378 19.35975 -0.017466 -0.009060 0.000175
8.44591 10.46361 18.69790 -3.561851 -1.286284 -0.174537
8.32990 8.08150 19.21460 0.033270 -0.861018 -7.669888
4.86795 7.74320 18.69541 0.012695 0.005175 -0.113783
5.43217 7.18175 20.26986 0.086611 -0.181828 0.118911
4.00968 8.21497 20.17394 -0.207684 0.044852 0.105709
7.12625 8.77358 22.07206 0.039364 -0.056053 0.021736
7.38871 10.52432 21.84728 0.059318 0.067232 0.014425
5.81108 9.91826 22.36529 -0.049276 0.015308 0.007362
4.28351 11.26582 19.78618 -0.043124 0.024825 0.014052
5.87800 12.03354 19.68511 0.027495 0.069903 0.011474
5.19124 11.19630 18.26548 0.007690 0.005413 -0.011906
8.93822 10.61766 19.54397 2.339089 0.519827 4.124614
9.08986 10.27581 17.97307 3.275913 -0.946722 -3.544994
7.93968 11.33577 18.46468 -1.588706 1.715305 -0.586821
7.70122 7.21335 19.16170 -0.671106 -0.500535 -0.007058
9.18961 7.92230 18.34463 -1.524212 0.457100 2.340591
8.70646 8.18292 20.10390 2.513633 0.733342 5.253369
8.99139 7.95448 16.53401 0.781875 -0.186918 0.369955
2.38450 5.86645 17.71555 -0.654350 1.310328 0.521384
3.70379 9.47859 17.70992 0.354316 -0.174209 0.169024
2.16161 12.04554 17.48792 0.011662 -0.012424 0.001009
6.97203 2.79865 17.45348 0.000234 0.007735 -0.001614
8.73566 0.79263 17.47999 0.219232 -0.007635 0.060718
13.03832 5.31075 17.66343 0.205557 -0.035766 0.100270
11.30591 7.33638 17.31587 -0.027240 0.107503 -0.017022
12.03573 13.01212 17.85487 0.172340 -0.153730 0.138357
-----------------------------------------------------------------------------------
total drift: 0.042401 0.061575 0.092406
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2087.2729426883 eV
energy without entropy= -2087.1955772335 energy(sigma->0) = -2087.24715420
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.4 %
volume of typ 2: 5.3 %
volume of typ 3: 0.1 %
volume of typ 4: 0.0 %
volume of typ 5: 0.2 %
volume of typ 6: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 2.271 6.527 2.184 10.982
2 2.267 6.575 2.113 10.955
3 2.269 6.537 2.118 10.924
4 2.280 6.617 2.170 11.067
5 2.269 6.587 2.128 10.984
6 2.263 6.563 2.081 10.908
7 2.207 6.433 2.140 10.781
8 2.276 6.562 2.221 11.058
9 2.277 6.544 2.227 11.048
10 2.267 6.575 2.113 10.955
11 2.270 6.540 2.127 10.937
12 2.282 6.623 2.180 11.085
13 2.269 6.587 2.129 10.985
14 2.267 6.571 2.100 10.938
15 2.207 6.433 2.141 10.781
16 2.285 6.567 2.239 11.092
17 2.279 6.550 2.224 11.053
18 2.267 6.575 2.113 10.955
19 2.270 6.540 2.126 10.935
20 2.283 6.624 2.179 11.086
21 2.269 6.587 2.129 10.985
22 2.270 6.575 2.106 10.951
23 2.207 6.433 2.141 10.781
24 2.280 6.551 2.244 11.075
25 2.277 6.543 2.210 11.030
26 2.267 6.575 2.113 10.955
27 2.269 6.538 2.124 10.931
28 2.282 6.623 2.180 11.086
29 2.269 6.587 2.128 10.984
30 2.268 6.572 2.094 10.933
31 2.207 6.433 2.141 10.781
32 2.282 6.557 2.262 11.101
33 2.272 6.527 2.202 11.001
34 2.267 6.575 2.113 10.955
35 2.268 6.530 2.124 10.922
36 2.279 6.618 2.174 11.071
37 2.269 6.586 2.127 10.983
38 2.265 6.565 2.103 10.933
39 2.207 6.433 2.141 10.781
40 2.282 6.534 2.266 11.082
41 2.277 6.546 2.215 11.039
42 2.267 6.575 2.113 10.955
43 2.269 6.539 2.121 10.929
44 2.283 6.624 2.180 11.087
45 2.269 6.587 2.129 10.985
46 2.269 6.575 2.109 10.954
47 2.207 6.433 2.141 10.781
48 2.286 6.554 2.239 11.079
49 2.280 6.553 2.231 11.064
50 2.267 6.575 2.113 10.955
51 2.269 6.541 2.125 10.935
52 2.284 6.626 2.185 11.095
53 2.269 6.587 2.129 10.985
54 2.272 6.581 2.123 10.976
55 2.207 6.433 2.141 10.781
56 2.283 6.559 2.233 11.074
57 2.273 6.552 2.179 11.004
58 2.267 6.575 2.113 10.955
59 2.267 6.541 2.113 10.922
60 2.284 6.627 2.185 11.096
61 2.269 6.587 2.130 10.987
62 2.271 6.582 2.117 10.970
63 2.207 6.433 2.141 10.781
64 2.287 6.556 2.237 11.080
65 2.269 6.524 2.189 10.982
66 2.267 6.575 2.113 10.955
67 2.268 6.532 2.126 10.927
68 2.280 6.617 2.170 11.066
69 2.269 6.586 2.127 10.983
70 2.263 6.561 2.077 10.901
71 2.207 6.433 2.141 10.781
72 2.282 6.582 2.245 11.109
73 1.266 2.846 0.003 4.115
74 1.267 2.849 0.003 4.119
75 1.267 2.849 0.003 4.119
76 1.269 2.847 0.003 4.119
77 1.265 2.856 0.003 4.124
78 1.267 2.843 0.003 4.113
79 1.267 2.846 0.003 4.116
80 1.265 2.856 0.003 4.124
81 1.266 2.859 0.003 4.128
82 1.268 2.841 0.003 4.113
83 1.268 2.842 0.003 4.114
84 1.267 2.859 0.003 4.128
85 1.274 2.793 0.003 4.070
86 1.277 2.825 0.004 4.106
87 1.275 2.828 0.004 4.107
88 1.274 2.793 0.003 4.070
89 1.266 2.853 0.003 4.122
90 1.267 2.849 0.003 4.119
91 1.267 2.849 0.003 4.119
92 1.264 2.860 0.003 4.127
93 1.265 2.855 0.003 4.123
94 1.267 2.841 0.003 4.111
95 1.267 2.844 0.003 4.114
96 1.265 2.850 0.003 4.118
97 1.267 2.858 0.003 4.128
98 1.267 2.843 0.003 4.113
99 1.267 2.845 0.003 4.115
100 1.267 2.858 0.003 4.128
101 1.274 2.793 0.003 4.070
102 1.274 2.825 0.004 4.103
103 1.276 2.818 0.004 4.098
104 1.274 2.793 0.003 4.070
105 1.265 2.860 0.004 4.128
106 1.267 2.849 0.003 4.119
107 1.267 2.849 0.003 4.119
108 1.265 2.857 0.004 4.125
109 1.264 2.855 0.003 4.123
110 1.267 2.841 0.003 4.112
111 1.267 2.844 0.003 4.114
112 1.265 2.856 0.003 4.124
113 1.267 2.859 0.003 4.128
114 1.267 2.848 0.003 4.118
115 1.268 2.844 0.003 4.115
116 1.267 2.858 0.003 4.128
117 1.274 2.793 0.003 4.070
118 1.278 2.820 0.004 4.102
119 1.277 2.826 0.004 4.107
120 1.274 2.793 0.003 4.070
121 1.264 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 1.265 2.859 0.004 4.128
125 1.265 2.855 0.003 4.123
126 1.267 2.844 0.003 4.114
127 1.267 2.842 0.003 4.112
128 1.265 2.856 0.003 4.123
129 1.267 2.858 0.003 4.128
130 1.267 2.847 0.003 4.117
131 1.267 2.845 0.003 4.115
132 1.267 2.858 0.003 4.128
133 1.274 2.793 0.003 4.070
134 1.280 2.810 0.004 4.094
135 1.277 2.825 0.004 4.105
136 1.274 2.793 0.003 4.070
137 1.265 2.860 0.004 4.129
138 1.267 2.849 0.003 4.119
139 1.267 2.849 0.003 4.119
140 1.268 2.849 0.003 4.121
141 1.265 2.852 0.003 4.120
142 1.267 2.848 0.003 4.118
143 1.268 2.840 0.003 4.111
144 1.265 2.851 0.003 4.120
145 1.266 2.858 0.003 4.128
146 1.267 2.849 0.003 4.119
147 1.268 2.843 0.003 4.114
148 1.266 2.859 0.003 4.128
149 1.274 2.793 0.003 4.070
150 1.247 2.941 0.008 4.196
151 1.274 2.828 0.004 4.106
152 1.274 2.793 0.003 4.070
153 1.268 2.848 0.003 4.119
154 1.267 2.849 0.003 4.119
155 1.267 2.849 0.003 4.119
156 1.264 2.859 0.004 4.127
157 1.265 2.855 0.003 4.123
158 1.267 2.841 0.003 4.111
159 1.267 2.846 0.003 4.116
160 1.265 2.854 0.003 4.123
161 1.267 2.858 0.003 4.128
162 1.268 2.842 0.003 4.113
163 1.268 2.845 0.003 4.116
164 1.266 2.859 0.003 4.128
165 1.274 2.793 0.003 4.070
166 1.273 2.827 0.004 4.104
167 1.275 2.832 0.004 4.111
168 1.274 2.793 0.003 4.070
169 1.267 2.857 0.003 4.127
170 1.267 2.849 0.003 4.119
171 1.267 2.849 0.003 4.119
172 1.265 2.846 0.003 4.114
173 1.265 2.856 0.003 4.125
174 1.267 2.841 0.003 4.111
175 1.267 2.844 0.003 4.114
176 1.265 2.856 0.003 4.124
177 1.267 2.858 0.003 4.128
178 1.268 2.844 0.003 4.115
179 1.267 2.847 0.003 4.117
180 1.266 2.859 0.003 4.128
181 1.274 2.793 0.003 4.070
182 1.275 2.827 0.004 4.106
183 1.277 2.823 0.004 4.104
184 1.274 2.793 0.003 4.070
185 1.266 2.859 0.004 4.129
186 1.267 2.849 0.003 4.119
187 1.267 2.849 0.003 4.119
188 1.266 2.860 0.004 4.129
189 1.265 2.855 0.003 4.122
190 1.267 2.843 0.003 4.113
191 1.267 2.845 0.003 4.115
192 1.264 2.857 0.003 4.125
193 1.267 2.859 0.003 4.128
194 1.267 2.846 0.003 4.117
195 1.265 2.851 0.003 4.120
196 1.267 2.858 0.003 4.128
197 1.274 2.793 0.003 4.070
198 1.277 2.817 0.004 4.098
199 1.278 2.831 0.004 4.114
200 1.274 2.793 0.003 4.070
201 1.264 2.855 0.003 4.123
202 1.267 2.849 0.003 4.119
203 1.267 2.849 0.003 4.119
204 1.267 2.852 0.003 4.122
205 1.265 2.852 0.003 4.120
206 1.267 2.843 0.003 4.114
207 1.267 2.842 0.003 4.112
208 1.266 2.856 0.003 4.125
209 1.267 2.858 0.003 4.128
210 1.267 2.846 0.003 4.116
211 1.268 2.842 0.003 4.114
212 1.267 2.858 0.003 4.128
213 1.274 2.793 0.003 4.070
214 1.277 2.824 0.004 4.105
215 1.273 2.828 0.004 4.104
216 1.274 2.793 0.003 4.070
217 1.280 2.757 0.007 4.043
218 1.260 2.900 0.010 4.170
219 1.258 2.892 0.009 4.159
220 1.258 2.887 0.008 4.153
221 1.259 2.881 0.008 4.149
222 1.255 2.893 0.009 4.157
223 1.256 2.892 0.009 4.157
224 1.254 2.885 0.008 4.147
225 1.259 2.896 0.009 4.164
226 0.703 0.960 0.187 1.851
227 0.974 2.059 0.033 3.067
228 0.672 1.515 0.017 2.204
229 0.671 1.505 0.017 2.193
230 0.671 1.512 0.017 2.200
231 0.703 1.627 0.038 2.368
232 0.687 1.525 0.033 2.244
233 0.160 0.002 0.000 0.162
234 0.163 0.002 0.000 0.165
235 0.162 0.002 0.000 0.164
236 0.162 0.002 0.000 0.164
237 0.162 0.002 0.000 0.164
238 0.161 0.002 0.000 0.163
239 0.160 0.002 0.000 0.163
240 0.161 0.002 0.000 0.164
241 0.158 0.002 0.000 0.161
242 0.191 0.003 0.000 0.194
243 0.190 0.003 0.000 0.194
244 0.178 0.003 0.000 0.180
245 0.169 0.002 0.000 0.171
246 0.137 0.002 0.000 0.139
247 0.196 0.004 0.000 0.200
248 0.153 0.006 0.000 0.160
249 0.164 0.007 0.000 0.171
250 0.158 0.006 0.000 0.164
251 0.148 0.006 0.000 0.154
252 0.145 0.006 0.000 0.151
253 0.153 0.006 0.000 0.159
254 0.155 0.006 0.000 0.162
255 0.145 0.005 0.000 0.151
256 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 366.03 917.61 156.01 1439.65
total amount of memory used by VASP MPI-rank0 828051. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 41948. kBytes
fftplans : 58450. kBytes
grid : 171640. kBytes
one-center: 3981. kBytes
wavefun : 522032. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 3559.112
User time (sec): 3073.271
System time (sec): 485.841
Elapsed time (sec): 3558.272
Maximum memory used (kb): 1439060.
Average memory used (kb): N/A
Minor page faults: 894264
Major page faults: 0
Voluntary context switches: 43185