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 2024.06.26 23:54:41
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.45 0.73 1.11 0.77 0.32 0.99
NPAR = 3
POTCAR: PAW_PBE Ti_sv 26Sep2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE Ti_sv 26Sep2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE Cl 06Sep2000
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.239 12.277 0.25E-04 0.71E-04 0.16E-07
0 8 10.239 11.419 0.53E-04 0.11E-03 0.30E-07
1 8 10.239 4.010 0.22E-04 0.72E-04 0.29E-07
1 8 10.239 6.182 0.36E-03 0.20E-04 0.85E-07
2 7 10.239 47.177 0.44E-03 0.46E-03 0.68E-07
2 7 10.239 42.437 0.43E-03 0.44E-03 0.66E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06
PAW_PBE Ti_sv 26Sep2005 :
energy of atom 1 EATOM=-1588.0892
kinetic energy error for atom= 0.0139 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 3 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 6 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (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 0.005 0.165 0.590- 182 1.83 87 1.84 172 1.99 73 1.99 178 2.28 83 2.28 3 3.23 24 3.35
56 3.36 72 3.37 8 3.38
2 0.170 0.332 0.273- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.006 0.163 0.460- 83 1.85 178 1.88 176 1.97 77 1.98 79 2.18 174 2.24 5 3.17 1 3.23
22 3.45 54 3.45 70 3.48
4 0.170 0.332 0.391- 78 1.84 95 1.84 77 2.01 96 2.02 100 2.05 81 2.05 6 2.87 2 2.94
5 0.004 0.166 0.332- 180 1.84 81 1.84 79 2.05 174 2.05 75 2.05 170 2.05 7 2.94 3 3.17
6 0.173 0.331 0.507- 96 1.84 77 1.85 82 1.96 99 2.00 92 2.11 73 2.12 4 2.87 8 2.87
27 3.45 35 3.47
7 0.004 0.166 0.213- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.173 0.332 0.623- 92 1.78 73 1.79 103 1.89 86 1.90 6 2.87 9 3.32 25 3.34 1 3.38
33 3.41
9 0.008 0.494 0.588- 198 1.83 103 1.85 89 1.99 188 1.99 99 2.19 194 2.29 11 3.19 8 3.32
56 3.37 16 3.38 64 3.40
10 0.170 0.666 0.273- 90 1.84 107 1.84 101 2.05 120 2.05 97 2.05 116 2.05 12 2.94
11 0.005 0.498 0.459- 194 1.87 99 1.87 93 1.97 192 1.98 95 2.19 190 2.21 13 3.15 9 3.19
14 3.47 62 3.47 54 3.47
12 0.170 0.666 0.391- 94 1.84 111 1.84 112 2.01 93 2.01 97 2.05 116 2.05 14 2.87 10 2.94
13 0.004 0.499 0.332- 97 1.84 196 1.84 190 2.05 95 2.05 186 2.05 91 2.05 15 2.94 11 3.15
14 0.173 0.663 0.507- 112 1.85 93 1.86 98 1.94 115 2.02 108 2.07 89 2.10 16 2.87 12 2.87
35 3.46 11 3.47 43 3.47 19 3.47
15 0.004 0.499 0.213- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.170 0.665 0.623- 108 1.79 89 1.79 102 1.89 119 1.90 14 2.87 33 3.36 17 3.36 9 3.38
41 3.38
17 0.003 0.831 0.590- 214 1.84 119 1.85 204 1.96 105 2.00 210 2.26 115 2.29 19 3.22 72 3.36
16 3.36 24 3.37 64 3.37
18 0.170 0.999 0.273- 75 1.84 106 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.006 0.829 0.460- 115 1.83 210 1.89 208 1.97 109 1.99 111 2.19 206 2.25 21 3.17 17 3.22
70 3.46 62 3.46 22 3.47 14 3.47
20 0.170 0.999 0.391- 79 1.84 110 1.84 80 2.01 109 2.01 84 2.05 113 2.05 22 2.86 18 2.94
21 0.004 0.832 0.332- 212 1.84 113 1.84 111 2.05 206 2.05 107 2.05 202 2.05 23 2.94 19 3.17
22 0.171 0.997 0.507- 109 1.84 80 1.85 114 1.95 83 2.00 105 2.11 76 2.12 20 2.86 24 2.88
3 3.45 19 3.47 27 3.48
23 0.004 0.832 0.213- 216 1.84 117 1.84 107 2.05 202 2.05 21 2.94
24 0.170 0.998 0.623- 105 1.79 76 1.80 118 1.86 87 1.91 22 2.88 41 3.32 1 3.35 25 3.37
17 3.37
25 0.337 0.165 0.590- 86 1.83 135 1.85 121 1.98 76 1.98 82 2.25 131 2.28 27 3.22 8 3.34
48 3.35 24 3.37 32 3.37
26 0.504 0.332 0.273- 122 1.84 139 1.84 133 2.05 152 2.05 129 2.05 148 2.05 28 2.94
27 0.338 0.165 0.459- 131 1.86 82 1.88 125 1.97 80 1.98 127 2.19 78 2.21 29 3.15 25 3.22
6 3.45 46 3.46 30 3.47 22 3.48
28 0.504 0.332 0.391- 126 1.84 143 1.84 125 2.01 144 2.01 129 2.05 148 2.05 30 2.87 26 2.94
29 0.337 0.166 0.332- 84 1.84 129 1.84 127 2.05 78 2.05 123 2.05 74 2.05 31 2.94 27 3.15
30 0.507 0.330 0.507- 144 1.85 125 1.86 130 1.95 147 2.01 140 2.07 121 2.12 32 2.87 28 2.87
35 3.46 51 3.47 27 3.47 59 3.48
31 0.337 0.166 0.213- 88 1.84 133 1.84 123 2.05 74 2.05 29 2.94
32 0.505 0.332 0.623- 140 1.78 121 1.79 151 1.89 134 1.91 30 2.87 33 3.36 49 3.36 25 3.37
57 3.39
33 0.341 0.502 0.591- 102 1.86 151 1.86 137 1.90 92 2.05 98 2.27 147 2.29 35 3.23 16 3.36
32 3.36 40 3.39 8 3.41
34 0.504 0.666 0.273- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.341 0.497 0.460- 147 1.84 98 1.89 141 1.96 96 1.99 143 2.19 94 2.26 37 3.18 33 3.23
38 3.45 14 3.46 30 3.46 6 3.47
36 0.504 0.666 0.391- 142 1.84 159 1.84 141 2.03 160 2.04 145 2.05 164 2.05 34 2.94 38 2.97
37 0.337 0.499 0.332- 145 1.84 100 1.84 94 2.05 143 2.05 90 2.05 139 2.05 39 2.94 35 3.18
38 0.505 0.662 0.511- 141 1.88 160 1.90 146 1.95 163 2.01 137 2.09 156 2.12 36 2.97 40 3.01
35 3.45
39 0.337 0.499 0.213- 149 1.84 104 1.84 90 2.05 139 2.05 37 2.94
40 0.506 0.667 0.633- 217 1.82 156 1.88 137 1.92 167 1.95 150 1.96 38 3.01 65 3.38 33 3.39
41 0.333 0.835 0.587- 167 1.76 118 1.89 108 2.00 153 2.01 114 2.20 163 2.25 43 3.16 24 3.32
16 3.38 48 3.39
42 0.504 0.999 0.273- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.340 0.829 0.459- 163 1.84 114 1.89 112 1.97 157 1.98 159 2.17 110 2.23 45 3.15 41 3.16
14 3.47 46 3.47
44 0.504 0.999 0.391- 127 1.84 158 1.84 128 2.01 157 2.01 132 2.05 161 2.05 46 2.86 42 2.94
45 0.337 0.832 0.332- 116 1.84 161 1.84 110 2.05 159 2.05 106 2.05 155 2.05 47 2.94 43 3.15
46 0.504 0.999 0.507- 157 1.85 128 1.85 131 1.97 162 2.00 153 2.09 124 2.11 44 2.86 48 2.87
27 3.46 51 3.46 43 3.47
47 0.337 0.832 0.213- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.503 0.999 0.623- 153 1.78 124 1.79 135 1.89 166 1.90 46 2.87 65 3.31 25 3.35 49 3.37
41 3.39
49 0.671 0.165 0.590- 134 1.84 183 1.84 169 1.98 124 1.99 130 2.27 179 2.27 51 3.21 72 3.36
56 3.36 32 3.36 48 3.37
50 0.837 0.332 0.273- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.673 0.163 0.460- 179 1.84 130 1.88 173 1.97 128 1.98 175 2.18 126 2.25 53 3.17 49 3.21
46 3.46 54 3.46 70 3.46 30 3.47
52 0.837 0.332 0.391- 191 1.84 174 1.84 173 2.01 192 2.01 177 2.05 196 2.05 54 2.86 50 2.94
53 0.670 0.166 0.332- 132 1.84 177 1.84 175 2.05 126 2.05 171 2.05 122 2.05 55 2.94 51 3.17
54 0.840 0.329 0.507- 192 1.85 173 1.85 178 1.94 195 2.01 188 2.10 169 2.11 52 2.86 56 2.88
3 3.45 51 3.46 11 3.47
55 0.670 0.166 0.213- 136 1.84 181 1.84 171 2.05 122 2.05 53 2.94
56 0.838 0.331 0.623- 188 1.80 169 1.80 199 1.86 182 1.91 54 2.88 57 3.33 1 3.36 49 3.36
9 3.37
57 0.675 0.496 0.587- 150 1.76 199 1.89 185 1.98 140 2.02 195 2.22 146 2.25 59 3.17 56 3.33
64 3.39 32 3.39
58 0.837 0.666 0.273- 186 1.84 203 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.673 0.498 0.459- 195 1.85 146 1.88 189 1.97 144 1.98 191 2.18 142 2.23 61 3.15 57 3.17
30 3.48 62 3.48
60 0.837 0.666 0.391- 190 1.84 207 1.84 208 2.02 189 2.02 193 2.05 212 2.05 62 2.91 58 2.94
61 0.670 0.499 0.332- 193 1.84 148 1.84 142 2.05 191 2.05 138 2.05 187 2.05 63 2.94 59 3.15
62 0.839 0.664 0.509- 189 1.86 208 1.87 194 1.96 211 2.00 185 2.09 204 2.12 60 2.91 64 2.93
19 3.46 67 3.46 11 3.47 59 3.48
63 0.670 0.499 0.213- 197 1.84 152 1.84 138 2.05 187 2.05 61 2.94
64 0.841 0.661 0.627- 185 1.81 204 1.82 198 1.87 215 1.99 62 2.93 17 3.37 57 3.39 9 3.40
65 0.663 0.834 0.587- 166 1.84 156 1.90 215 1.93 201 2.04 162 2.12 211 2.26 67 3.16 48 3.31
40 3.38 72 3.43
66 0.837 0.999 0.273- 171 1.84 202 1.84 184 2.05 213 2.05 180 2.05 209 2.05 68 2.94
67 0.672 0.827 0.459- 211 1.84 162 1.92 160 1.95 205 2.00 207 2.16 158 2.24 69 3.15 65 3.16
62 3.46
68 0.837 0.999 0.391- 175 1.84 206 1.84 176 2.01 205 2.02 180 2.05 209 2.05 70 2.87 66 2.94
69 0.670 0.832 0.332- 209 1.84 164 1.84 207 2.05 158 2.05 203 2.05 154 2.05 71 2.94 67 3.15
70 0.839 0.995 0.507- 205 1.84 176 1.86 210 1.95 179 2.02 201 2.09 172 2.13 68 2.87 72 2.87
19 3.46 51 3.46 3 3.48
71 0.670 0.832 0.213- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.837 0.998 0.623- 201 1.78 172 1.79 214 1.90 183 1.90 70 2.87 17 3.36 49 3.36 1 3.37
65 3.43
73 0.105 0.264 0.574- 8 1.79 1 1.99 6 2.12
74 0.264 0.238 0.273- 2 1.84 31 2.05 29 2.05
75 0.076 0.093 0.273- 18 1.84 7 2.05 5 2.05
76 0.238 0.066 0.574- 24 1.80 25 1.98 22 2.12
77 0.105 0.266 0.454- 6 1.85 3 1.98 4 2.01
78 0.264 0.238 0.391- 4 1.84 29 2.05 27 2.21
79 0.076 0.093 0.391- 20 1.84 5 2.05 3 2.18
80 0.236 0.065 0.454- 22 1.85 27 1.98 20 2.01
81 0.098 0.260 0.332- 5 1.84 4 2.05 2 2.05
82 0.272 0.231 0.515- 27 1.88 6 1.96 25 2.25
83 0.070 0.099 0.514- 3 1.85 22 2.00 1 2.28
84 0.243 0.072 0.332- 29 1.84 20 2.05 18 2.05
85 0.098 0.260 0.213- 7 1.84 2 2.05
86 0.267 0.235 0.639- 25 1.83 8 1.90
87 0.075 0.094 0.639- 1 1.84 24 1.91
88 0.243 0.072 0.213- 31 1.84 18 2.05
89 0.105 0.597 0.574- 16 1.79 9 1.99 14 2.10
90 0.264 0.572 0.273- 10 1.84 39 2.05 37 2.05
91 0.076 0.426 0.273- 2 1.84 15 2.05 13 2.05
92 0.239 0.399 0.574- 8 1.78 33 2.05 6 2.11
93 0.105 0.599 0.454- 14 1.86 11 1.97 12 2.01
94 0.264 0.572 0.391- 12 1.84 37 2.05 35 2.26
95 0.076 0.426 0.391- 4 1.84 13 2.05 11 2.19
96 0.237 0.398 0.454- 6 1.84 35 1.99 4 2.02
97 0.098 0.593 0.332- 13 1.84 12 2.05 10 2.05
98 0.273 0.564 0.515- 35 1.89 14 1.94 33 2.27
99 0.070 0.433 0.514- 11 1.87 6 2.00 9 2.19
100 0.243 0.405 0.332- 37 1.84 4 2.05 2 2.05
101 0.098 0.593 0.213- 15 1.84 10 2.05
102 0.265 0.571 0.639- 33 1.86 16 1.89
103 0.077 0.425 0.639- 9 1.85 8 1.89
104 0.243 0.405 0.213- 39 1.84 2 2.05
105 0.103 0.931 0.574- 24 1.79 17 2.00 22 2.11
106 0.264 0.905 0.273- 18 1.84 47 2.05 45 2.05
107 0.076 0.760 0.273- 10 1.84 23 2.05 21 2.05
108 0.234 0.733 0.573- 16 1.79 41 2.00 14 2.07
109 0.104 0.933 0.454- 22 1.84 19 1.99 20 2.01
110 0.264 0.905 0.391- 20 1.84 45 2.05 43 2.23
111 0.076 0.760 0.391- 12 1.84 21 2.05 19 2.19
112 0.237 0.731 0.454- 14 1.85 43 1.97 12 2.01
113 0.098 0.926 0.332- 21 1.84 20 2.05 18 2.05
114 0.271 0.898 0.513- 43 1.89 22 1.95 41 2.20
115 0.070 0.765 0.514- 19 1.83 14 2.02 17 2.29
116 0.243 0.738 0.332- 45 1.84 12 2.05 10 2.05
117 0.098 0.926 0.213- 23 1.84 18 2.05
118 0.264 0.905 0.639- 24 1.86 41 1.89
119 0.075 0.760 0.639- 17 1.85 16 1.90
120 0.243 0.738 0.213- 47 1.84 10 2.05
121 0.437 0.264 0.574- 32 1.79 25 1.98 30 2.12
122 0.598 0.238 0.273- 26 1.84 55 2.05 53 2.05
123 0.410 0.093 0.273- 42 1.84 31 2.05 29 2.05
124 0.571 0.066 0.574- 48 1.79 49 1.99 46 2.11
125 0.438 0.266 0.454- 30 1.86 27 1.97 28 2.01
126 0.598 0.238 0.391- 28 1.84 53 2.05 51 2.25
127 0.410 0.093 0.391- 44 1.84 29 2.05 27 2.19
128 0.570 0.064 0.454- 46 1.85 51 1.98 44 2.01
129 0.431 0.260 0.332- 29 1.84 28 2.05 26 2.05
130 0.605 0.230 0.514- 51 1.88 30 1.95 49 2.27
131 0.404 0.100 0.514- 27 1.86 46 1.97 25 2.28
132 0.576 0.072 0.332- 53 1.84 44 2.05 42 2.05
133 0.431 0.260 0.213- 31 1.84 26 2.05
134 0.600 0.236 0.638- 49 1.84 32 1.91
135 0.408 0.094 0.639- 25 1.85 48 1.89
136 0.576 0.072 0.213- 55 1.84 42 2.05
137 0.437 0.598 0.578- 33 1.90 40 1.92 38 2.09
138 0.598 0.572 0.273- 34 1.84 63 2.05 61 2.05
139 0.410 0.426 0.273- 26 1.84 39 2.05 37 2.05
140 0.572 0.395 0.573- 32 1.78 57 2.02 30 2.07
141 0.439 0.600 0.455- 38 1.88 35 1.96 36 2.03
142 0.598 0.572 0.391- 36 1.84 61 2.05 59 2.23
143 0.410 0.426 0.391- 28 1.84 37 2.05 35 2.19
144 0.570 0.398 0.454- 30 1.85 59 1.98 28 2.01
145 0.431 0.593 0.332- 37 1.84 36 2.05 34 2.05
146 0.606 0.564 0.514- 59 1.88 38 1.95 57 2.25
147 0.404 0.432 0.515- 35 1.84 30 2.01 33 2.29
148 0.576 0.405 0.332- 61 1.84 28 2.05 26 2.05
149 0.431 0.593 0.213- 39 1.84 34 2.05
150 0.602 0.564 0.632- 57 1.76 40 1.96
151 0.409 0.426 0.639- 33 1.86 32 1.89
152 0.576 0.405 0.213- 63 1.84 26 2.05
153 0.436 0.934 0.573- 48 1.78 41 2.01 46 2.09
154 0.598 0.905 0.273- 42 1.84 71 2.05 69 2.05
155 0.410 0.760 0.273- 34 1.84 47 2.05 45 2.05
156 0.571 0.733 0.577- 40 1.88 65 1.90 38 2.12
157 0.438 0.933 0.454- 46 1.85 43 1.98 44 2.01
158 0.598 0.905 0.391- 44 1.84 69 2.05 67 2.24
159 0.410 0.760 0.391- 36 1.84 45 2.05 43 2.17
160 0.570 0.731 0.455- 38 1.90 67 1.95 36 2.04
161 0.431 0.926 0.332- 45 1.84 44 2.05 42 2.05
162 0.605 0.897 0.515- 67 1.92 46 2.00 65 2.12
163 0.403 0.766 0.514- 43 1.84 38 2.01 41 2.25
164 0.576 0.738 0.332- 69 1.84 36 2.05 34 2.05
165 0.431 0.926 0.213- 47 1.84 42 2.05
166 0.599 0.905 0.638- 65 1.84 48 1.90
167 0.402 0.763 0.631- 41 1.76 40 1.95
168 0.576 0.738 0.213- 71 1.84 34 2.05
169 0.771 0.264 0.574- 56 1.80 49 1.98 54 2.11
170 0.931 0.238 0.273- 50 1.84 7 2.05 5 2.05
171 0.743 0.093 0.273- 66 1.84 55 2.05 53 2.05
172 0.905 0.066 0.574- 72 1.79 1 1.99 70 2.13
173 0.772 0.265 0.454- 54 1.85 51 1.97 52 2.01
174 0.931 0.238 0.391- 52 1.84 5 2.05 3 2.24
175 0.743 0.093 0.391- 68 1.84 53 2.05 51 2.18
176 0.904 0.064 0.454- 70 1.86 3 1.97 68 2.01
177 0.764 0.260 0.332- 53 1.84 52 2.05 50 2.05
178 0.939 0.230 0.514- 3 1.88 54 1.94 1 2.28
179 0.737 0.099 0.514- 51 1.84 70 2.02 49 2.27
180 0.910 0.072 0.332- 5 1.84 68 2.05 66 2.05
181 0.764 0.260 0.213- 55 1.84 50 2.05
182 0.934 0.236 0.639- 1 1.83 56 1.91
183 0.742 0.094 0.639- 49 1.84 72 1.90
184 0.910 0.072 0.213- 7 1.84 66 2.05
185 0.774 0.598 0.575- 64 1.81 57 1.98 62 2.09
186 0.931 0.572 0.273- 58 1.84 15 2.05 13 2.05
187 0.743 0.426 0.273- 50 1.84 63 2.05 61 2.05
188 0.906 0.397 0.573- 56 1.80 9 1.99 54 2.10
189 0.772 0.600 0.454- 62 1.86 59 1.97 60 2.02
190 0.931 0.572 0.391- 60 1.84 13 2.05 11 2.21
191 0.743 0.426 0.391- 52 1.84 61 2.05 59 2.18
192 0.904 0.397 0.454- 54 1.85 11 1.98 52 2.01
193 0.764 0.593 0.332- 61 1.84 60 2.05 58 2.05
194 0.939 0.564 0.514- 11 1.87 62 1.96 9 2.29
195 0.738 0.432 0.513- 59 1.85 54 2.01 57 2.22
196 0.910 0.405 0.332- 13 1.84 52 2.05 50 2.05
197 0.764 0.593 0.213- 63 1.84 58 2.05
198 0.937 0.567 0.635- 9 1.83 64 1.87
199 0.745 0.424 0.639- 56 1.86 57 1.89
200 0.910 0.405 0.213- 15 1.84 50 2.05
201 0.771 0.932 0.574- 72 1.78 65 2.04 70 2.09
202 0.931 0.905 0.273- 66 1.84 23 2.05 21 2.05
203 0.743 0.760 0.273- 58 1.84 71 2.05 69 2.05
204 0.905 0.732 0.576- 64 1.82 17 1.96 62 2.12
205 0.771 0.932 0.454- 70 1.84 67 2.00 68 2.02
206 0.931 0.905 0.391- 68 1.84 21 2.05 19 2.25
207 0.743 0.760 0.391- 60 1.84 69 2.05 67 2.16
208 0.903 0.731 0.454- 62 1.87 19 1.97 60 2.02
209 0.764 0.926 0.332- 69 1.84 68 2.05 66 2.05
210 0.938 0.897 0.515- 19 1.89 70 1.95 17 2.26
211 0.736 0.766 0.514- 67 1.84 62 2.00 65 2.26
212 0.910 0.738 0.332- 21 1.84 60 2.05 58 2.05
213 0.764 0.926 0.213- 71 1.84 66 2.05
214 0.933 0.904 0.639- 17 1.84 72 1.90
215 0.742 0.764 0.637- 65 1.93 64 1.99
216 0.910 0.738 0.213- 23 1.84 58 2.05
217 0.514 0.676 0.706- 40 1.82
218 0.465 0.667 0.808- 220 1.70 221 1.78 219 1.83
219 0.401 0.553 0.796- 224 1.01 222 1.01 223 1.06 218 1.83
220 0.511 0.673 0.871- 227 0.99 225 1.04 226 1.08 218 1.70
221 0.400 0.776 0.796- 228 1.02 230 1.03 229 1.09 218 1.78
222 0.377 0.549 0.757- 219 1.01
223 0.442 0.489 0.802- 219 1.06
224 0.343 0.551 0.821- 219 1.01
225 0.553 0.613 0.877- 220 1.04
226 0.549 0.740 0.878- 220 1.08
227 0.459 0.672 0.898- 220 0.99
228 0.337 0.777 0.819- 221 1.02
229 0.439 0.842 0.807- 221 1.09
230 0.380 0.778 0.756- 221 1.03
231 0.635 0.701 0.700-
232 0.717 0.648 0.777-
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)
0.004556330 0.165023870 0.590440010
0.170423150 0.332219460 0.272665320
0.005817700 0.163121170 0.459891670
0.170423150 0.332219460 0.391447410
0.003756480 0.165552790 0.332056370
0.173010310 0.331179320 0.507191750
0.003756480 0.165552790 0.213274280
0.172832580 0.331950190 0.622952820
0.008034190 0.494331900 0.587976890
0.170423150 0.665552790 0.272665320
0.005000660 0.498049880 0.459338720
0.170423150 0.665552790 0.391447410
0.003756480 0.498886130 0.332056370
0.173289620 0.662602440 0.507277890
0.003756480 0.498886130 0.213274280
0.170438820 0.665235400 0.623042500
0.002933330 0.831314770 0.590194730
0.170423150 0.998886130 0.272665320
0.005558860 0.829019410 0.460172420
0.170423150 0.998886130 0.391447410
0.003756480 0.832219460 0.332056370
0.171425980 0.997064490 0.507009060
0.003756480 0.832219460 0.213274280
0.170319330 0.998318200 0.623094060
0.337037100 0.165259580 0.589541660
0.503756480 0.332219460 0.272665320
0.337889690 0.164947420 0.459372280
0.503756480 0.332219460 0.391447410
0.337089810 0.165552790 0.332056370
0.506633230 0.329654940 0.507226690
0.337089810 0.165552790 0.213274280
0.504633200 0.332044010 0.622993800
0.341002920 0.502146320 0.590623430
0.503756480 0.665552790 0.272665320
0.341033160 0.497269490 0.460302110
0.503756480 0.665552790 0.391447410
0.337089810 0.498886130 0.332056370
0.504959600 0.662058410 0.511275090
0.337089810 0.498886130 0.213274280
0.505591610 0.667407060 0.632813200
0.333444570 0.834870830 0.586747180
0.503756480 0.998886130 0.272665320
0.339600630 0.829420570 0.459266310
0.503756480 0.998886130 0.391447410
0.337089810 0.832219460 0.332056370
0.503881940 0.998990200 0.507105530
0.337089810 0.832219460 0.213274280
0.502583200 0.999451560 0.623076930
0.670989160 0.165117240 0.589705700
0.837089810 0.332219460 0.272665320
0.673299600 0.162782570 0.459947320
0.837089810 0.332219460 0.391447410
0.670423150 0.165552790 0.332056370
0.840158590 0.329251510 0.507060960
0.670423150 0.165552790 0.213274280
0.837881880 0.331385430 0.623180310
0.674919330 0.496133190 0.587303840
0.837089810 0.665552790 0.272665320
0.672695240 0.497583210 0.459426160
0.837089810 0.665552790 0.391447410
0.670423150 0.498886130 0.332056370
0.839000880 0.663752720 0.508896310
0.670423150 0.498886130 0.213274280
0.841390780 0.661062850 0.626996770
0.663123740 0.834428150 0.586535810
0.837089810 0.998886130 0.272665320
0.671539970 0.827335770 0.459287630
0.837089810 0.998886130 0.391447410
0.670423150 0.832219460 0.332056370
0.838935370 0.995132340 0.507191980
0.670423150 0.832219460 0.213274280
0.836949170 0.998194470 0.622952080
0.104684420 0.264379770 0.574282830
0.264456480 0.238186130 0.272665320
0.076389810 0.092919460 0.272665320
0.237930840 0.065595030 0.573821810
0.105237240 0.265786180 0.453973470
0.264456480 0.238186130 0.391447410
0.076389810 0.092919460 0.391447410
0.236394550 0.064954040 0.453680510
0.097789810 0.259586130 0.332056370
0.272282020 0.230800030 0.514566230
0.070294600 0.099039430 0.514451240
0.243056480 0.071519460 0.332056370
0.097789810 0.259586130 0.213274280
0.266860960 0.235452790 0.638665830
0.075421490 0.094227130 0.639125680
0.243056480 0.071519460 0.213274280
0.105109010 0.596868110 0.573654760
0.264456480 0.571519460 0.272665320
0.076389810 0.426252790 0.272665320
0.238826700 0.398827840 0.573900800
0.104879200 0.598717300 0.453540630
0.264456480 0.571519460 0.391447410
0.076389810 0.426252790 0.391447410
0.237224780 0.397928410 0.453759890
0.097789810 0.592919460 0.332056370
0.272631290 0.564227900 0.514634170
0.070441860 0.432518290 0.514299260
0.243056480 0.404852790 0.332056370
0.097789810 0.592919460 0.213274280
0.265142760 0.570674710 0.639126380
0.077083470 0.425241240 0.638722380
0.243056480 0.404852790 0.213274280
0.103493460 0.931337210 0.573693580
0.264456480 0.904852790 0.272665320
0.076389810 0.759586130 0.272665320
0.234379010 0.732845140 0.572897000
0.104296880 0.932613920 0.453662320
0.264456480 0.904852790 0.391447410
0.076389810 0.759586130 0.391447410
0.236823040 0.730969090 0.453650490
0.097789810 0.926252790 0.332056370
0.271317910 0.897812800 0.513153820
0.069513440 0.764724860 0.514156500
0.243056480 0.738186130 0.332056370
0.097789810 0.926252790 0.213274280
0.263566670 0.905323770 0.638963810
0.075472050 0.760259500 0.638647920
0.243056480 0.738186130 0.213274280
0.437056870 0.264051900 0.574201840
0.597789810 0.238186130 0.272665320
0.409723150 0.092919460 0.272665320
0.570722870 0.066083040 0.574107770
0.437837710 0.265708920 0.453593910
0.597789810 0.238186130 0.391447410
0.409723150 0.092919460 0.391447410
0.570441320 0.064173690 0.453669300
0.431123150 0.259586130 0.332056370
0.605280220 0.229852050 0.514139280
0.403579810 0.099669950 0.513951580
0.576389810 0.071519460 0.332056370
0.431123150 0.259586130 0.213274280
0.599504510 0.235665900 0.638475690
0.408281680 0.094221870 0.638777180
0.576389810 0.071519460 0.213274280
0.436908080 0.597654170 0.577599870
0.597789810 0.571519460 0.272665320
0.409723150 0.426252790 0.272665320
0.572330030 0.395304680 0.572937090
0.438910920 0.599533260 0.455151350
0.597789810 0.571519460 0.391447410
0.409723150 0.426252790 0.391447410
0.570329940 0.397685990 0.453756010
0.431123150 0.592919460 0.332056370
0.605906490 0.563793450 0.514453900
0.404457340 0.432405910 0.514581130
0.576389810 0.404852790 0.332056370
0.431123150 0.592919460 0.213274280
0.602295590 0.563951030 0.631608660
0.409373840 0.425602460 0.638942790
0.576389810 0.404852790 0.213274280
0.435968980 0.934385550 0.573204780
0.597789810 0.904852790 0.272665320
0.409723150 0.759586130 0.272665320
0.571398560 0.733076640 0.577404370
0.438402740 0.932558370 0.453803460
0.597789810 0.904852790 0.391447410
0.409723150 0.759586130 0.391447410
0.569520280 0.730516070 0.455407380
0.431123150 0.926252790 0.332056370
0.605296250 0.896932150 0.515139740
0.403094020 0.766007670 0.514180260
0.576389810 0.738186130 0.332056370
0.431123150 0.926252790 0.213274280
0.598662080 0.905124970 0.637977620
0.402447090 0.763353950 0.631388840
0.576389810 0.738186130 0.213274280
0.770779710 0.263886940 0.573804130
0.931123150 0.238186130 0.272665320
0.743056480 0.092919460 0.272665320
0.904922020 0.065630280 0.574348610
0.771989250 0.265195520 0.453629140
0.931123150 0.238186130 0.391447410
0.743056480 0.092919460 0.391447410
0.903657320 0.064110520 0.453908460
0.764456480 0.259586130 0.332056370
0.938938670 0.230394200 0.514325020
0.736863690 0.098679370 0.514484420
0.909723150 0.071519460 0.332056370
0.764456480 0.259586130 0.213274280
0.933553100 0.235549510 0.639030090
0.741990890 0.093649180 0.638501420
0.909723150 0.071519460 0.213274280
0.773808860 0.597608360 0.575307660
0.931123150 0.571519460 0.272665320
0.743056480 0.426252790 0.272665320
0.905658050 0.397078510 0.573392230
0.771784570 0.599743810 0.454400280
0.931123150 0.571519460 0.391447410
0.743056480 0.426252790 0.391447410
0.904060690 0.397444280 0.453609270
0.764456480 0.592919460 0.332056370
0.938942560 0.564199850 0.513748740
0.737950790 0.431946310 0.513242620
0.909723150 0.404852790 0.332056370
0.764456480 0.592919460 0.213274280
0.937231760 0.566577600 0.635359620
0.745041420 0.423912540 0.639008380
0.909723150 0.404852790 0.213274280
0.770708680 0.932191340 0.573562980
0.931123150 0.904852790 0.272665320
0.743056480 0.759586130 0.272665320
0.904565800 0.732288150 0.576227880
0.771153850 0.931977030 0.453775470
0.931123150 0.904852790 0.391447410
0.743056480 0.759586130 0.391447410
0.902939840 0.731098500 0.454273070
0.764456480 0.926252790 0.332056370
0.938414660 0.896705570 0.514848510
0.736360580 0.765568410 0.514469100
0.909723150 0.738186130 0.332056370
0.764456480 0.926252790 0.213274280
0.933377590 0.904329190 0.638695140
0.742064580 0.763619800 0.637464420
0.909723150 0.738186130 0.213274280
0.513845870 0.675532500 0.705996480
0.464737490 0.667050810 0.807565130
0.400633410 0.553408310 0.795967450
0.510944180 0.673448270 0.870996930
0.399553380 0.776177260 0.796202140
0.376986290 0.548557010 0.757497310
0.441700820 0.489488320 0.802472100
0.342830660 0.551171490 0.820644630
0.553383290 0.612501700 0.876618050
0.549396640 0.739895140 0.877988520
0.458731750 0.672490650 0.898102060
0.337484320 0.776535400 0.818776350
0.439356990 0.841787520 0.806678090
0.380478220 0.778081110 0.756020630
0.635349510 0.700954450 0.700151560
0.716746860 0.647853650 0.777194460
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
----------------------------------------------------------------------------------------
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= 1062
number of dos NEDOS = 301 number of ions NIONS = 232
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 617400
max r-space proj IRMAX = 1485 max aug-charges IRDMAX= 5255
dimension x,y,z NGX = 70 NGY = 70 NGZ = 126
dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 252
support grid NGXF= 140 NGYF= 140 NGZF= 252
ions per type = 72 145 1 3 10 1
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 12.01 1.00 35.45
Ionic Valenz
ZVAL = 12.00 6.00 4.00 4.00 1.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.73 1.11 0.77 0.32 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 1767.0000 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 = 0.24E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 20.44 137.90
Fermi-wavevector in a.u.,A,eV,Ry = 1.178140 2.226363 18.885087 1.388015
Thomas-Fermi vector in A = 2.314475
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 178
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)
0.00455633 0.16502387 0.59044001
0.17042315 0.33221946 0.27266532
0.00581770 0.16312117 0.45989167
0.17042315 0.33221946 0.39144741
0.00375648 0.16555279 0.33205637
0.17301031 0.33117932 0.50719175
0.00375648 0.16555279 0.21327428
0.17283258 0.33195019 0.62295282
0.00803419 0.49433190 0.58797689
0.17042315 0.66555279 0.27266532
0.00500066 0.49804988 0.45933872
0.17042315 0.66555279 0.39144741
0.00375648 0.49888613 0.33205637
0.17328962 0.66260244 0.50727789
0.00375648 0.49888613 0.21327428
0.17043882 0.66523540 0.62304250
0.00293333 0.83131477 0.59019473
0.17042315 0.99888613 0.27266532
0.00555886 0.82901941 0.46017242
0.17042315 0.99888613 0.39144741
0.00375648 0.83221946 0.33205637
0.17142598 0.99706449 0.50700906
0.00375648 0.83221946 0.21327428
0.17031933 0.99831820 0.62309406
0.33703710 0.16525958 0.58954166
0.50375648 0.33221946 0.27266532
0.33788969 0.16494742 0.45937228
0.50375648 0.33221946 0.39144741
0.33708981 0.16555279 0.33205637
0.50663323 0.32965494 0.50722669
0.33708981 0.16555279 0.21327428
0.50463320 0.33204401 0.62299380
0.34100292 0.50214632 0.59062343
0.50375648 0.66555279 0.27266532
0.34103316 0.49726949 0.46030211
0.50375648 0.66555279 0.39144741
0.33708981 0.49888613 0.33205637
0.50495960 0.66205841 0.51127509
0.33708981 0.49888613 0.21327428
0.50559161 0.66740706 0.63281320
0.33344457 0.83487083 0.58674718
0.50375648 0.99888613 0.27266532
0.33960063 0.82942057 0.45926631
0.50375648 0.99888613 0.39144741
0.33708981 0.83221946 0.33205637
0.50388194 0.99899020 0.50710553
0.33708981 0.83221946 0.21327428
0.50258320 0.99945156 0.62307693
0.67098916 0.16511724 0.58970570
0.83708981 0.33221946 0.27266532
0.67329960 0.16278257 0.45994732
0.83708981 0.33221946 0.39144741
0.67042315 0.16555279 0.33205637
0.84015859 0.32925151 0.50706096
0.67042315 0.16555279 0.21327428
0.83788188 0.33138543 0.62318031
0.67491933 0.49613319 0.58730384
0.83708981 0.66555279 0.27266532
0.67269524 0.49758321 0.45942616
0.83708981 0.66555279 0.39144741
0.67042315 0.49888613 0.33205637
0.83900088 0.66375272 0.50889631
0.67042315 0.49888613 0.21327428
0.84139078 0.66106285 0.62699677
0.66312374 0.83442815 0.58653581
0.83708981 0.99888613 0.27266532
0.67153997 0.82733577 0.45928763
0.83708981 0.99888613 0.39144741
0.67042315 0.83221946 0.33205637
0.83893537 0.99513234 0.50719198
0.67042315 0.83221946 0.21327428
0.83694917 0.99819447 0.62295208
0.10468442 0.26437977 0.57428283
0.26445648 0.23818613 0.27266532
0.07638981 0.09291946 0.27266532
0.23793084 0.06559503 0.57382181
0.10523724 0.26578618 0.45397347
0.26445648 0.23818613 0.39144741
0.07638981 0.09291946 0.39144741
0.23639455 0.06495404 0.45368051
0.09778981 0.25958613 0.33205637
0.27228202 0.23080003 0.51456623
0.07029460 0.09903943 0.51445124
0.24305648 0.07151946 0.33205637
0.09778981 0.25958613 0.21327428
0.26686096 0.23545279 0.63866583
0.07542149 0.09422713 0.63912568
0.24305648 0.07151946 0.21327428
0.10510901 0.59686811 0.57365476
0.26445648 0.57151946 0.27266532
0.07638981 0.42625279 0.27266532
0.23882670 0.39882784 0.57390080
0.10487920 0.59871730 0.45354063
0.26445648 0.57151946 0.39144741
0.07638981 0.42625279 0.39144741
0.23722478 0.39792841 0.45375989
0.09778981 0.59291946 0.33205637
0.27263129 0.56422790 0.51463417
0.07044186 0.43251829 0.51429926
0.24305648 0.40485279 0.33205637
0.09778981 0.59291946 0.21327428
0.26514276 0.57067471 0.63912638
0.07708347 0.42524124 0.63872238
0.24305648 0.40485279 0.21327428
0.10349346 0.93133721 0.57369358
0.26445648 0.90485279 0.27266532
0.07638981 0.75958613 0.27266532
0.23437901 0.73284514 0.57289700
0.10429688 0.93261392 0.45366232
0.26445648 0.90485279 0.39144741
0.07638981 0.75958613 0.39144741
0.23682304 0.73096909 0.45365049
0.09778981 0.92625279 0.33205637
0.27131791 0.89781280 0.51315382
0.06951344 0.76472486 0.51415650
0.24305648 0.73818613 0.33205637
0.09778981 0.92625279 0.21327428
0.26356667 0.90532377 0.63896381
0.07547205 0.76025950 0.63864792
0.24305648 0.73818613 0.21327428
0.43705687 0.26405190 0.57420184
0.59778981 0.23818613 0.27266532
0.40972315 0.09291946 0.27266532
0.57072287 0.06608304 0.57410777
0.43783771 0.26570892 0.45359391
0.59778981 0.23818613 0.39144741
0.40972315 0.09291946 0.39144741
0.57044132 0.06417369 0.45366930
0.43112315 0.25958613 0.33205637
0.60528022 0.22985205 0.51413928
0.40357981 0.09966995 0.51395158
0.57638981 0.07151946 0.33205637
0.43112315 0.25958613 0.21327428
0.59950451 0.23566590 0.63847569
0.40828168 0.09422187 0.63877718
0.57638981 0.07151946 0.21327428
0.43690808 0.59765417 0.57759987
0.59778981 0.57151946 0.27266532
0.40972315 0.42625279 0.27266532
0.57233003 0.39530468 0.57293709
0.43891092 0.59953326 0.45515135
0.59778981 0.57151946 0.39144741
0.40972315 0.42625279 0.39144741
0.57032994 0.39768599 0.45375601
0.43112315 0.59291946 0.33205637
0.60590649 0.56379345 0.51445390
0.40445734 0.43240591 0.51458113
0.57638981 0.40485279 0.33205637
0.43112315 0.59291946 0.21327428
0.60229559 0.56395103 0.63160866
0.40937384 0.42560246 0.63894279
0.57638981 0.40485279 0.21327428
0.43596898 0.93438555 0.57320478
0.59778981 0.90485279 0.27266532
0.40972315 0.75958613 0.27266532
0.57139856 0.73307664 0.57740437
0.43840274 0.93255837 0.45380346
0.59778981 0.90485279 0.39144741
0.40972315 0.75958613 0.39144741
0.56952028 0.73051607 0.45540738
0.43112315 0.92625279 0.33205637
0.60529625 0.89693215 0.51513974
0.40309402 0.76600767 0.51418026
0.57638981 0.73818613 0.33205637
0.43112315 0.92625279 0.21327428
0.59866208 0.90512497 0.63797762
0.40244709 0.76335395 0.63138884
0.57638981 0.73818613 0.21327428
0.77077971 0.26388694 0.57380413
0.93112315 0.23818613 0.27266532
0.74305648 0.09291946 0.27266532
0.90492202 0.06563028 0.57434861
0.77198925 0.26519552 0.45362914
0.93112315 0.23818613 0.39144741
0.74305648 0.09291946 0.39144741
0.90365732 0.06411052 0.45390846
0.76445648 0.25958613 0.33205637
0.93893867 0.23039420 0.51432502
0.73686369 0.09867937 0.51448442
0.90972315 0.07151946 0.33205637
0.76445648 0.25958613 0.21327428
0.93355310 0.23554951 0.63903009
0.74199089 0.09364918 0.63850142
0.90972315 0.07151946 0.21327428
0.77380886 0.59760836 0.57530766
0.93112315 0.57151946 0.27266532
0.74305648 0.42625279 0.27266532
0.90565805 0.39707851 0.57339223
0.77178457 0.59974381 0.45440028
0.93112315 0.57151946 0.39144741
0.74305648 0.42625279 0.39144741
0.90406069 0.39744428 0.45360927
0.76445648 0.59291946 0.33205637
0.93894256 0.56419985 0.51374874
0.73795079 0.43194631 0.51324262
0.90972315 0.40485279 0.33205637
0.76445648 0.59291946 0.21327428
0.93723176 0.56657760 0.63535962
0.74504142 0.42391254 0.63900838
0.90972315 0.40485279 0.21327428
0.77070868 0.93219134 0.57356298
0.93112315 0.90485279 0.27266532
0.74305648 0.75958613 0.27266532
0.90456580 0.73228815 0.57622788
0.77115385 0.93197703 0.45377547
0.93112315 0.90485279 0.39144741
0.74305648 0.75958613 0.39144741
0.90293984 0.73109850 0.45427307
0.76445648 0.92625279 0.33205637
0.93841466 0.89670557 0.51484851
0.73636058 0.76556841 0.51446910
0.90972315 0.73818613 0.33205637
0.76445648 0.92625279 0.21327428
0.93337759 0.90432919 0.63869514
0.74206458 0.76361980 0.63746442
0.90972315 0.73818613 0.21327428
0.51384587 0.67553250 0.70599648
0.46473749 0.66705081 0.80756513
0.40063341 0.55340831 0.79596745
0.51094418 0.67344827 0.87099693
0.39955338 0.77617726 0.79620214
0.37698629 0.54855701 0.75749731
0.44170082 0.48948832 0.80247210
0.34283066 0.55117149 0.82064463
0.55338329 0.61250170 0.87661805
0.54939664 0.73989514 0.87798852
0.45873175 0.67249065 0.89810206
0.33748432 0.77653540 0.81877635
0.43935699 0.84178752 0.80667809
0.38047822 0.77808111 0.75602063
0.63534951 0.70095445 0.70015156
0.71674686 0.64785365 0.77719446
position of ions in cartesian coordinates (Angst):
0.06303837 2.28316135 14.62399455
2.35786222 4.59636918 6.75336374
0.08048986 2.25683685 11.39057849
2.35786222 4.59636918 9.69535379
0.05197218 2.29047914 8.22435889
2.39365646 4.58197849 12.56210498
0.05197218 2.29047914 5.28236884
2.39119751 4.59264374 15.42927053
0.11115575 6.83924991 14.56298809
2.35786222 9.20814914 6.75336374
0.06918583 6.89068943 11.37688304
2.35786222 9.20814914 9.69535379
0.05197218 6.90225923 8.22435889
2.39752081 9.16733004 12.56423849
0.05197218 6.90225923 5.28236884
2.35807902 9.20375794 15.43149172
0.04058362 11.50152249 14.61791946
2.35786222 13.81992923 6.75336374
0.07690872 11.46976540 11.39753209
2.35786222 13.81992923 9.69535379
0.05197218 11.51403918 8.22435889
2.37173672 13.79472622 12.55758012
0.05197218 11.51403918 5.28236884
2.35642584 13.81207173 15.43276875
4.66302287 2.28642248 14.60174425
6.96964218 4.59636918 6.75336374
4.67481874 2.28210364 11.37771426
6.96964218 4.59636918 9.69535379
4.66375213 2.29047914 8.22435889
7.00944299 4.56088818 12.56297037
4.66375213 2.29047914 5.28236884
6.98177190 4.59394177 15.43028552
4.71789134 6.94736507 14.62853749
6.96964218 9.20814914 6.75336374
4.71830972 6.87989247 11.40074425
6.96964218 9.20814914 9.69535379
4.66375213 6.90225923 8.22435889
6.98628775 9.15980320 12.66324098
4.66375213 6.90225923 5.28236884
6.99503183 9.23380359 15.67349203
4.61331900 11.55072179 14.53253068
6.96964218 13.81992923 6.75336374
4.69849018 11.47531559 11.37508960
6.96964218 13.81992923 9.69535379
4.66375213 11.51403918 8.22435889
6.97137796 13.82136907 12.55996948
4.66375213 11.51403918 5.28236884
6.95340945 13.82775215 15.43234448
9.28336316 2.28445316 14.60580719
11.58142213 4.59636918 6.75336374
9.31532889 2.25215220 11.39195682
11.58142213 4.59636918 9.69535379
9.27553222 2.29047914 8.22435889
11.62387975 4.55530659 12.55886557
9.27553222 2.29047914 5.28236884
11.59238069 4.58483010 15.43490499
9.33773840 6.86417137 14.54631802
11.58142213 9.20814914 6.75336374
9.30696736 6.88423289 11.37904875
11.58142213 9.20814914 9.69535379
9.27553222 6.90225923 8.22435889
11.60786244 9.18324456 12.60432345
9.27553222 6.90225923 5.28236884
11.64092751 9.14602929 15.52943092
9.17454240 11.54459716 14.52729548
11.58142213 13.81992923 6.75336374
9.29098381 11.44647167 11.37561765
11.58142213 13.81992923 9.69535379
9.27553222 11.51403918 8.22435889
11.60695608 13.76799427 12.56211067
9.27553222 11.51403918 5.28236884
11.57947633 13.81035988 15.42925220
1.44834454 3.65778401 14.22381416
3.65884532 3.29538609 6.75336374
1.05687899 1.28557232 6.75336374
3.29185407 0.90752954 14.21239564
1.45599300 3.67724217 11.24399675
3.65884532 3.29538609 9.69535379
1.05687899 1.28557232 9.69535379
3.27059897 0.89866123 11.23674072
1.35295527 3.59146237 8.22435889
3.76711432 3.19319689 12.74475580
0.97254969 1.37024419 12.74190773
3.36276904 0.98949605 8.22435889
1.35295527 3.59146237 5.28236884
3.69211211 3.25756940 15.81844973
1.04348196 1.30366438 15.82983928
3.36276904 0.98949605 5.28236884
1.45421889 8.25787324 14.20825815
3.65884532 7.90716605 6.75336374
1.05687899 5.89735228 6.75336374
3.30424860 5.51791877 14.21435206
1.45103939 8.28345741 11.23327618
3.65884532 7.90716605 9.69535379
1.05687899 5.89735228 9.69535379
3.28208549 5.50547485 11.23870681
1.35295527 8.20324232 8.22435889
3.77194659 7.80628483 12.74643854
0.97458708 5.98403760 12.73814350
3.36276904 5.60127600 8.22435889
1.35295527 8.20324232 5.28236884
3.66834023 7.89547864 15.82985661
1.06647602 5.88335714 15.81985036
3.36276904 5.60127600 5.28236884
1.43186721 12.88536696 14.20921964
3.65884532 12.51894600 6.75336374
1.05687899 10.50913237 6.75336374
3.24271329 10.13916168 14.18948998
1.44298280 12.90303067 11.23629020
3.65884532 12.51894600 9.69535379
1.05687899 10.50913237 9.69535379
3.27652728 10.11320589 11.23599719
1.35295527 12.81502228 8.22435889
3.75377553 12.42154534 12.70977329
0.96174208 10.58022844 12.73460763
3.36276904 10.21305609 8.22435889
1.35295527 12.81502228 5.28236884
3.64653449 12.52546217 15.82583009
1.04418147 10.51844867 15.81800614
3.36276904 10.21305609 5.28236884
6.04683040 3.65324781 14.22180821
8.27062527 3.29538609 6.75336374
5.66865909 1.28557232 6.75336374
7.89614495 0.91428133 14.21947828
6.05763358 3.67617325 11.23459582
8.27062527 3.29538609 9.69535379
5.66865909 1.28557232 9.69535379
7.89224961 0.88786482 11.23646308
5.96473536 3.59146237 8.22435889
8.37425764 3.18008126 12.73418112
5.58366389 1.37896765 12.72953218
7.97454899 0.98949605 8.22435889
5.96473536 3.59146237 5.28236884
8.29434873 3.26051785 15.81374035
5.64871586 1.30359161 15.82120764
7.97454899 0.98949605 5.28236884
6.04477184 8.26874864 14.30597048
8.27062527 7.90716605 6.75336374
5.66865909 5.89735228 6.75336374
7.91838056 5.46917465 14.19048293
6.07248181 8.29474649 11.27317043
8.27062527 7.90716605 9.69535379
5.66865909 5.89735228 9.69535379
7.89070863 5.50212088 11.23861071
5.96473536 8.20324232 8.22435889
8.38292230 7.80027407 12.74197362
5.59580481 5.98248278 12.74512484
7.97454899 5.60127600 8.22435889
5.96473536 8.20324232 5.28236884
8.33296427 7.80245424 15.64365803
5.66382626 5.88835474 15.82530947
7.97454899 5.60127600 5.28236884
6.03177907 12.92754178 14.19711306
8.27062527 12.51894600 6.75336374
5.66865909 10.50913237 6.75336374
7.90549335 10.14236456 14.30112834
6.06545096 12.90226212 11.23978595
8.27062527 12.51894600 9.69535379
5.66865909 10.50913237 9.69535379
7.87950671 10.10693820 11.27951177
5.96473536 12.81502228 8.22435889
8.37447942 12.40936125 12.75896047
5.57694282 10.59797656 12.73519611
7.97454899 10.21305609 8.22435889
5.96473536 12.81502228 5.28236884
8.28269342 12.52271170 15.80140417
5.56799232 10.56126144 15.63821353
7.97454899 10.21305609 5.28236884
10.66399935 3.65096554 14.21195774
12.88240536 3.29538609 6.75336374
10.28043904 1.28557232 6.75336374
12.51990382 0.90801724 14.22544340
10.68073375 3.66907019 11.23546839
12.88240536 3.29538609 9.69535379
10.28043904 1.28557232 9.69535379
12.50240627 0.88699084 11.24238658
10.57651532 3.59146237 8.22435889
12.99053574 3.18758209 12.73878152
10.19475968 1.36526263 12.74272954
12.58632909 0.98949605 8.22435889
10.57651532 3.59146237 5.28236884
12.91602455 3.25890756 15.82747171
10.26569624 1.29566825 15.81437763
12.58632909 0.98949605 5.28236884
10.70590867 8.26811485 14.24919711
12.88240536 7.90716605 6.75336374
10.28043904 5.89735228 6.75336374
12.53008705 5.49371619 14.20175582
10.67790193 8.29765952 11.25456796
12.88240536 7.90716605 9.69535379
10.28043904 5.89735228 9.69535379
12.50798703 5.49877674 11.23497625
10.57651532 8.20324232 8.22435889
12.99058956 7.80589675 12.72450824
10.20980008 5.97612406 12.71197268
12.58632909 5.60127600 8.22435889
10.57651532 8.20324232 5.28236884
12.96692006 7.83879373 15.73656165
10.30790136 5.86497412 15.82693400
12.58632909 5.60127600 5.28236884
10.66301663 12.89718413 14.20598495
12.88240536 12.51894600 6.75336374
10.28043904 10.50913237 6.75336374
12.51497540 10.13145553 14.27198908
10.66917571 12.89421908 11.23909269
12.88240536 12.51894600 9.69535379
10.28043904 10.50913237 9.69535379
12.49247969 10.11499632 11.25141723
10.57651532 12.81502228 8.22435889
12.98328588 12.40622644 12.75174730
10.18779899 10.59189925 12.74235009
12.58632909 10.21305609 8.22435889
10.57651532 12.81502228 5.28236884
12.91359631 12.51170182 15.81917568
10.26671577 10.56493956 15.78869326
12.58632909 10.21305609 5.28236884
7.10923232 9.34622182 17.48609258
6.42980118 9.22887475 20.00174084
5.54289944 7.65659213 19.71448996
7.06908645 9.31738579 21.57281712
5.52795686 10.73867629 19.72030276
5.21573350 7.58947274 18.76166307
6.11108102 6.77223733 19.87559687
4.74317874 7.62564496 20.32569337
7.65624597 8.47416927 21.71204080
7.60108931 10.23670083 21.74598454
6.34670973 9.30413679 22.24415590
4.66921031 10.74363128 20.27941989
6.07865334 11.64641655 19.97977067
5.26404554 10.76501670 18.72508872
8.79027649 9.69794314 17.34132583
9.91643650 8.96327552 19.24952130
--------------------------------------------------------------------------------------------------------
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 801756. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 35367. kBytes
fftplans : 58450. kBytes
grid : 171640. kBytes
one-center: 3608. kBytes
wavefun : 502691. 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 1767.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1408
Maximum index for augmentation-charges 1765 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.106
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.2447631E+05 (-0.7788164E+05)
number of electron 1767.0000000 magnetization
augmentation part 1767.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -788838.71375327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.09733929
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.01837080
eigenvalues EBANDS = -6200.47564788
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24476.31357177 eV
energy without entropy = 24476.33194257 energy(sigma->0) = 24476.31969537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2430
total energy-change (2. order) :-0.2217786E+05 (-0.2118257E+05)
number of electron 1767.0000000 magnetization
augmentation part 1767.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -788838.71375327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.09733929
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.00218833
eigenvalues EBANDS = -28378.35551315
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2298.44988897 eV
energy without entropy = 2298.45207730 energy(sigma->0) = 2298.45061841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2556
total energy-change (2. order) :-0.4418009E+04 (-0.4371897E+04)
number of electron 1767.0000000 magnetization
augmentation part 1767.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -788838.71375327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.09733929
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.04451904
eigenvalues EBANDS = -32796.32200150
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2119.55893010 eV
energy without entropy = -2119.51441105 energy(sigma->0) = -2119.54409042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3159
total energy-change (2. order) :-0.4349762E+03 (-0.4342509E+03)
number of electron 1767.0000000 magnetization
augmentation part 1767.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -788838.71375327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.09733929
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.04684305
eigenvalues EBANDS = -33231.29584296
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2554.53509556 eV
energy without entropy = -2554.48825251 energy(sigma->0) = -2554.51948121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3546
total energy-change (2. order) :-0.5888851E+02 (-0.5887387E+02)
number of electron 1766.9999022 magnetization
augmentation part 360.3938219 magnetization
Broyden mixing:
rms(total) = 0.19062E+02 rms(broyden)= 0.19058E+02
rms(prec ) = 0.19875E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -788838.71375327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8528.09733929
PAW double counting = 142058.67365290 -140893.68637489
entropy T*S EENTRO = -0.04770753
eigenvalues EBANDS = -33290.18349059
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2613.42360768 eV
energy without entropy = -2613.37590014 energy(sigma->0) = -2613.40770517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3042
total energy-change (2. order) : 0.6133420E+03 (-0.4361000E+03)
number of electron 1766.9999333 magnetization
augmentation part 376.4382299 magnetization
Broyden mixing:
rms(total) = 0.87438E+01 rms(broyden)= 0.87339E+01
rms(prec ) = 0.91297E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7644
0.7644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -789070.02930843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8604.23123256
PAW double counting = 163965.62979005 -163068.50786263
entropy T*S EENTRO = 0.04237873
eigenvalues EBANDS = -32253.88452941
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2000.08157273 eV
energy without entropy = -2000.12395146 energy(sigma->0) = -2000.09569897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2979
total energy-change (2. order) : 0.1181021E+02 (-0.1201508E+03)
number of electron 1766.9999255 magnetization
augmentation part 343.4832106 magnetization
Broyden mixing:
rms(total) = 0.52573E+01 rms(broyden)= 0.52558E+01
rms(prec ) = 0.54298E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1058
1.6060 0.6057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -789759.02290451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8580.96756783
PAW double counting = 174324.14287073 -173389.75946416
entropy T*S EENTRO = 0.04880234
eigenvalues EBANDS = -31567.08496155
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1988.27136290 eV
energy without entropy = -1988.32016524 energy(sigma->0) = -1988.28763035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3231
total energy-change (2. order) : 0.2940618E+02 (-0.1973780E+02)
number of electron 1766.9999297 magnetization
augmentation part 351.6664628 magnetization
Broyden mixing:
rms(total) = 0.22292E+01 rms(broyden)= 0.22282E+01
rms(prec ) = 0.23273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2075
2.0999 0.9876 0.5351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -789711.62495913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8575.08557055
PAW double counting = 189773.24589334 -188716.34369703
entropy T*S EENTRO = 0.09917321
eigenvalues EBANDS = -31701.76389501
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.86518766 eV
energy without entropy = -1958.96436087 energy(sigma->0) = -1958.89824540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3114
total energy-change (2. order) :-0.1617312E+01 (-0.5811507E+01)
number of electron 1766.9999275 magnetization
augmentation part 347.2555842 magnetization
Broyden mixing:
rms(total) = 0.13678E+01 rms(broyden)= 0.13675E+01
rms(prec ) = 0.14583E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0813
2.1076 1.1226 0.5476 0.5476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -790150.90037389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8577.58210686
PAW double counting = 198366.02212562 -197177.58604327
entropy T*S EENTRO = 0.06004825
eigenvalues EBANDS = -31398.09709003
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1960.48250004 eV
energy without entropy = -1960.54254829 energy(sigma->0) = -1960.50251612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) : 0.2071739E+01 (-0.1095766E+01)
number of electron 1766.9999278 magnetization
augmentation part 345.6345422 magnetization
Broyden mixing:
rms(total) = 0.63159E+00 rms(broyden)= 0.63126E+00
rms(prec ) = 0.66259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
2.1881 1.5447 0.8801 0.5657 0.5657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -790388.55082729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8580.90989494
PAW double counting = 199406.56152980 -198165.72861749
entropy T*S EENTRO = 0.03786611
eigenvalues EBANDS = -31214.07733354
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.41076105 eV
energy without entropy = -1958.44862717 energy(sigma->0) = -1958.42338309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2835
total energy-change (2. order) : 0.6512723E-01 (-0.4003092E+00)
number of electron 1766.9999277 magnetization
augmentation part 344.8070165 magnetization
Broyden mixing:
rms(total) = 0.30797E+00 rms(broyden)= 0.30764E+00
rms(prec ) = 0.33192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1589
2.4331 1.8243 0.8684 0.6562 0.6562 0.5151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -790593.59485599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8587.12300265
PAW double counting = 200608.18795766 -199296.86277553
entropy T*S EENTRO = 0.04625956
eigenvalues EBANDS = -31085.68194857
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.34563382 eV
energy without entropy = -1958.39189338 energy(sigma->0) = -1958.36105367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3006
total energy-change (2. order) : 0.1085339E+00 (-0.7682522E-01)
number of electron 1766.9999277 magnetization
augmentation part 344.7017109 magnetization
Broyden mixing:
rms(total) = 0.16673E+00 rms(broyden)= 0.16664E+00
rms(prec ) = 0.18363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1418
2.7151 1.6246 1.1440 0.7133 0.7133 0.5704 0.5118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -790738.65902333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8590.41129156
PAW double counting = 201404.78937834 -200052.78802465
entropy T*S EENTRO = 0.06807673
eigenvalues EBANDS = -30984.49552497
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.23709991 eV
energy without entropy = -1958.30517664 energy(sigma->0) = -1958.25979215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3150
total energy-change (2. order) : 0.1528114E-01 (-0.2761787E-01)
number of electron 1766.9999278 magnetization
augmentation part 344.9992147 magnetization
Broyden mixing:
rms(total) = 0.21291E+00 rms(broyden)= 0.21284E+00
rms(prec ) = 0.25425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0603
2.7107 1.7567 1.0704 0.7437 0.7437 0.5401 0.5143 0.4025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -790803.25381054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.20614733
PAW double counting = 201832.78708639 -200468.20067129
entropy T*S EENTRO = 0.06915089
eigenvalues EBANDS = -30933.26644796
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.22181877 eV
energy without entropy = -1958.29096966 energy(sigma->0) = -1958.24486907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3177
total energy-change (2. order) :-0.3965205E-02 (-0.3946706E-02)
number of electron 1766.9999278 magnetization
augmentation part 344.7123349 magnetization
Broyden mixing:
rms(total) = 0.81262E-01 rms(broyden)= 0.81199E-01
rms(prec ) = 0.10070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0482
2.6927 1.4905 1.4905 0.8868 0.7369 0.7369 0.5276 0.5276 0.3440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -790853.30285913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.53651809
PAW double counting = 201803.66365513 -200435.82732054
entropy T*S EENTRO = 0.05012052
eigenvalues EBANDS = -30886.78262446
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.22578398 eV
energy without entropy = -1958.27590450 energy(sigma->0) = -1958.24249082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.9048267E-02 (-0.6090966E-02)
number of electron 1766.9999278 magnetization
augmentation part 344.6912158 magnetization
Broyden mixing:
rms(total) = 0.63766E-01 rms(broyden)= 0.63743E-01
rms(prec ) = 0.83075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0547
2.6273 1.7527 1.7527 1.0830 0.6903 0.6903 0.5917 0.5192 0.4200 0.4200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -790895.16638794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.47957326
PAW double counting = 201789.68619547 -200420.31717862
entropy T*S EENTRO = 0.05100165
eigenvalues EBANDS = -30846.38666595
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.21673571 eV
energy without entropy = -1958.26773736 energy(sigma->0) = -1958.23373626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3033
total energy-change (2. order) : 0.1108278E-01 (-0.2087503E-02)
number of electron 1766.9999277 magnetization
augmentation part 344.6612826 magnetization
Broyden mixing:
rms(total) = 0.58889E-01 rms(broyden)= 0.58881E-01
rms(prec ) = 0.78256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0734
2.7900 1.8959 1.8959 0.7538 0.7538 0.7823 0.7823 0.7587 0.5139 0.5139
0.3664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -790938.50084493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.56757484
PAW double counting = 201751.83994952 -200380.72221557
entropy T*S EENTRO = 0.06079034
eigenvalues EBANDS = -30804.88763354
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.20565293 eV
energy without entropy = -1958.26644327 energy(sigma->0) = -1958.22591638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3087
total energy-change (2. order) : 0.2139767E-01 (-0.6300875E-03)
number of electron 1766.9999278 magnetization
augmentation part 344.7014124 magnetization
Broyden mixing:
rms(total) = 0.26232E-01 rms(broyden)= 0.26211E-01
rms(prec ) = 0.38605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0870
2.7088 2.4397 1.6058 1.0966 0.9460 0.9460 0.6680 0.6680 0.5559 0.5215
0.5215 0.3662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -790982.60075911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.79579479
PAW double counting = 201775.59739319 -200401.78626996
entropy T*S EENTRO = 0.06723854
eigenvalues EBANDS = -30763.69437914
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.18425527 eV
energy without entropy = -1958.25149380 energy(sigma->0) = -1958.20666811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3105
total energy-change (2. order) :-0.1248015E-01 (-0.6988957E-03)
number of electron 1766.9999278 magnetization
augmentation part 344.7466930 magnetization
Broyden mixing:
rms(total) = 0.14529E+00 rms(broyden)= 0.14526E+00
rms(prec ) = 0.17587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0261
2.8445 2.2893 1.5295 1.0625 1.0625 0.8403 0.6474 0.6474 0.6145 0.6145
0.5213 0.3327 0.3327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -791017.42535101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8591.90843866
PAW double counting = 201728.36037198 -200353.71503962
entropy T*S EENTRO = 0.06752830
eigenvalues EBANDS = -30729.82941014
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.19673542 eV
energy without entropy = -1958.26426372 energy(sigma->0) = -1958.21924485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3141
total energy-change (2. order) : 0.8964302E-02 ( 0.2056993E-04)
number of electron 1766.9999278 magnetization
augmentation part 344.6576442 magnetization
Broyden mixing:
rms(total) = 0.19715E-01 rms(broyden)= 0.19591E-01
rms(prec ) = 0.29434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0748
3.0381 2.5604 1.5576 1.5576 0.9184 0.9184 0.6661 0.6661 0.6577 0.6577
0.5949 0.5129 0.3706 0.3706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -791040.43796460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.01978400
PAW double counting = 201743.59993900 -200368.18948378
entropy T*S EENTRO = 0.06862031
eigenvalues EBANDS = -30707.68539246
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.18777112 eV
energy without entropy = -1958.25639142 energy(sigma->0) = -1958.21064455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2925
total energy-change (2. order) :-0.5957613E-02 (-0.5653053E-03)
number of electron 1766.9999278 magnetization
augmentation part 344.6657872 magnetization
Broyden mixing:
rms(total) = 0.15812E-01 rms(broyden)= 0.15806E-01
rms(prec ) = 0.19835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1770
3.7649 2.8061 2.2987 1.5548 0.9911 0.8539 0.8539 0.8434 0.6779 0.6779
0.5570 0.5570 0.4999 0.3596 0.3596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -791084.67116283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.09620622
PAW double counting = 201719.94527841 -200344.40244324
entropy T*S EENTRO = 0.06849168
eigenvalues EBANDS = -30663.66682538
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.19372873 eV
energy without entropy = -1958.26222041 energy(sigma->0) = -1958.21655929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2970
total energy-change (2. order) :-0.7446544E-02 (-0.3480624E-03)
number of electron 1766.9999278 magnetization
augmentation part 344.6574217 magnetization
Broyden mixing:
rms(total) = 0.22352E-01 rms(broyden)= 0.22346E-01
rms(prec ) = 0.27601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2018
4.6479 2.8380 2.1952 1.5274 1.0155 1.0155 0.8145 0.8145 0.6705 0.6705
0.6682 0.5647 0.5647 0.5050 0.3586 0.3586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -791118.17020012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.06499947
PAW double counting = 201712.37357177 -200337.92968934
entropy T*S EENTRO = 0.07238140
eigenvalues EBANDS = -30629.04896488
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.20117527 eV
energy without entropy = -1958.27355667 energy(sigma->0) = -1958.22530241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2988
total energy-change (2. order) :-0.1729805E-02 (-0.7142527E-04)
number of electron 1766.9999278 magnetization
augmentation part 344.6638062 magnetization
Broyden mixing:
rms(total) = 0.14256E-01 rms(broyden)= 0.14256E-01
rms(prec ) = 0.17716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2269
5.2890 2.8389 2.1997 1.3325 1.2081 1.2081 0.8695 0.8042 0.8042 0.6907
0.6907 0.5704 0.5704 0.5654 0.4974 0.3591 0.3591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -791127.07252370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.05483766
PAW double counting = 201709.22789110 -200335.01233074
entropy T*S EENTRO = 0.07233590
eigenvalues EBANDS = -30619.90984172
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.20290508 eV
energy without entropy = -1958.27524098 energy(sigma->0) = -1958.22701705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2772
total energy-change (2. order) :-0.2538729E-02 (-0.4167880E-04)
number of electron 1766.9999278 magnetization
augmentation part 344.6714406 magnetization
Broyden mixing:
rms(total) = 0.61726E-02 rms(broyden)= 0.61689E-02
rms(prec ) = 0.79435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
5.7616 2.9172 2.2359 1.6425 1.6425 1.0144 0.8861 0.8861 0.6699 0.6699
0.7382 0.7382 0.5796 0.5601 0.5601 0.4929 0.3590 0.3590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -791133.40489878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.04032832
PAW double counting = 201711.74987720 -200337.79309622
entropy T*S EENTRO = 0.07234954
eigenvalues EBANDS = -30613.30673027
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.20544381 eV
energy without entropy = -1958.27779334 energy(sigma->0) = -1958.22956032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2691
total energy-change (2. order) :-0.2582424E-02 (-0.2982488E-04)
number of electron 1766.9999278 magnetization
augmentation part 344.6725372 magnetization
Broyden mixing:
rms(total) = 0.31622E-02 rms(broyden)= 0.31596E-02
rms(prec ) = 0.41363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3049
6.2884 2.9820 2.2817 2.2817 1.5711 1.0977 0.9672 0.9672 0.6715 0.6715
0.7746 0.7071 0.7071 0.5550 0.5550 0.4977 0.4977 0.3590 0.3590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -791137.67991924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.02310060
PAW double counting = 201713.10833320 -200339.41822610
entropy T*S EENTRO = 0.07247752
eigenvalues EBANDS = -30608.75051863
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.20802623 eV
energy without entropy = -1958.28050375 energy(sigma->0) = -1958.23218541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2412
total energy-change (2. order) :-0.2014053E-02 (-0.1649265E-04)
number of electron 1766.9999278 magnetization
augmentation part 344.6733353 magnetization
Broyden mixing:
rms(total) = 0.26982E-02 rms(broyden)= 0.26968E-02
rms(prec ) = 0.34547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3152
6.6471 2.9641 2.7497 2.2466 1.3170 1.3170 0.9786 0.9786 0.9399 0.6704
0.6704 0.6871 0.6871 0.6003 0.5733 0.5733 0.3589 0.3589 0.5125 0.4738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -791140.73598707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.02406456
PAW double counting = 201715.49088237 -200341.80098690
entropy T*S EENTRO = 0.07239521
eigenvalues EBANDS = -30605.69713487
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.21004028 eV
energy without entropy = -1958.28243550 energy(sigma->0) = -1958.23417202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2106
total energy-change (2. order) :-0.1020947E-02 (-0.4935297E-05)
number of electron 1766.9999278 magnetization
augmentation part 344.6722760 magnetization
Broyden mixing:
rms(total) = 0.15606E-02 rms(broyden)= 0.15602E-02
rms(prec ) = 0.20878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3345
6.9540 2.9893 2.9893 2.1866 1.4609 1.4609 1.0218 1.0218 1.0663 0.6748
0.6748 0.7306 0.7306 0.6331 0.6331 0.3589 0.3589 0.5545 0.5545 0.4969
0.4736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -791142.09651149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.03019178
PAW double counting = 201717.14168540 -200343.36045821
entropy T*S EENTRO = 0.07244067
eigenvalues EBANDS = -30604.43513578
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.21106123 eV
energy without entropy = -1958.28350190 energy(sigma->0) = -1958.23520812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.8696220E-03 (-0.4167243E-05)
number of electron 1766.9999278 magnetization
augmentation part 344.6707046 magnetization
Broyden mixing:
rms(total) = 0.14479E-02 rms(broyden)= 0.14471E-02
rms(prec ) = 0.18488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3661
7.3062 3.5622 2.8248 2.2318 1.6304 1.6304 1.0161 1.0161 1.0555 0.6718
0.6718 0.8296 0.8296 0.6837 0.6837 0.3590 0.3590 0.6003 0.5603 0.5603
0.5047 0.4663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -791143.05335958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.03408017
PAW double counting = 201717.60125009 -200343.72061960
entropy T*S EENTRO = 0.07250418
eigenvalues EBANDS = -30603.58251252
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.21193085 eV
energy without entropy = -1958.28443503 energy(sigma->0) = -1958.23609891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1863
total energy-change (2. order) :-0.6341936E-03 (-0.2613435E-05)
number of electron 1766.9999278 magnetization
augmentation part 344.6716271 magnetization
Broyden mixing:
rms(total) = 0.93915E-03 rms(broyden)= 0.93873E-03
rms(prec ) = 0.11791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3959
7.5842 4.1081 2.7507 2.2896 2.0818 1.3782 1.3782 0.9854 0.9854 1.0560
0.6751 0.6751 0.7231 0.7231 0.6645 0.6645 0.3590 0.3590 0.5829 0.5568
0.5568 0.5015 0.4663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -791143.41491050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.02970647
PAW double counting = 201716.46802206 -200342.57954329
entropy T*S EENTRO = 0.07237226
eigenvalues EBANDS = -30603.22493845
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.21256505 eV
energy without entropy = -1958.28493731 energy(sigma->0) = -1958.23668913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) :-0.3076020E-03 (-0.1471024E-05)
number of electron 1766.9999278 magnetization
augmentation part 344.6724288 magnetization
Broyden mixing:
rms(total) = 0.16611E-02 rms(broyden)= 0.16609E-02
rms(prec ) = 0.20392E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4429
7.9554 4.9217 2.6482 2.6482 2.3346 1.3921 1.3921 1.0281 1.0281 0.8836
0.8836 0.6711 0.6711 0.7640 0.7146 0.7146 0.3590 0.3590 0.5902 0.5902
0.5580 0.5580 0.4987 0.4648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -791143.55905008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.02788052
PAW double counting = 201716.14017124 -200342.24028792
entropy T*S EENTRO = 0.07229313
eigenvalues EBANDS = -30603.09060595
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.21287265 eV
energy without entropy = -1958.28516578 energy(sigma->0) = -1958.23697036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1674
total energy-change (2. order) :-0.1802472E-03 (-0.8971550E-06)
number of electron 1766.9999278 magnetization
augmentation part 344.6724934 magnetization
Broyden mixing:
rms(total) = 0.12695E-02 rms(broyden)= 0.12695E-02
rms(prec ) = 0.15579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4530
8.1068 5.2521 2.7690 2.7690 2.2939 1.3439 1.3439 1.2013 1.2013 0.9430
0.9430 0.6739 0.6739 0.7733 0.7220 0.7220 0.6347 0.6347 0.3590 0.3590
0.5579 0.5579 0.5203 0.5060 0.4632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -791143.69912879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.02826033
PAW double counting = 201716.10399206 -200342.19094592
entropy T*S EENTRO = 0.07228494
eigenvalues EBANDS = -30602.96424194
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.21305290 eV
energy without entropy = -1958.28533784 energy(sigma->0) = -1958.23714788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1629
total energy-change (2. order) :-0.7468899E-04 (-0.4516068E-06)
number of electron 1766.9999278 magnetization
augmentation part 344.6716001 magnetization
Broyden mixing:
rms(total) = 0.23015E-03 rms(broyden)= 0.22898E-03
rms(prec ) = 0.28153E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4626
8.2442 5.4992 3.0063 2.7345 2.2895 1.4453 1.4453 1.2594 1.2594 0.9715
0.9715 0.8318 0.6721 0.6721 0.7415 0.7415 0.3590 0.3590 0.6648 0.6180
0.6180 0.5656 0.5656 0.5305 0.4981 0.4632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -791143.82275897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.02922841
PAW double counting = 201715.98984437 -200342.07235546
entropy T*S EENTRO = 0.07233306
eigenvalues EBANDS = -30602.84614541
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.21312759 eV
energy without entropy = -1958.28546064 energy(sigma->0) = -1958.23723860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1566
total energy-change (2. order) :-0.4784082E-04 (-0.4088930E-06)
number of electron 1766.9999278 magnetization
augmentation part 344.6711432 magnetization
Broyden mixing:
rms(total) = 0.62260E-03 rms(broyden)= 0.62241E-03
rms(prec ) = 0.75149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
8.3405 5.6972 3.1418 2.6483 2.4181 1.7955 1.4131 1.4131 0.9908 0.9908
1.0373 0.8592 0.8592 0.6733 0.6733 0.7634 0.7634 0.3590 0.3590 0.6402
0.6402 0.6259 0.5579 0.5579 0.5000 0.5000 0.4627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -791143.92179686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.02949094
PAW double counting = 201716.10842732 -200342.18854200
entropy T*S EENTRO = 0.07235137
eigenvalues EBANDS = -30602.74983261
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.21317543 eV
energy without entropy = -1958.28552680 energy(sigma->0) = -1958.23729255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.2390702E-04 (-0.2150182E-06)
number of electron 1766.9999278 magnetization
augmentation part 344.6711147 magnetization
Broyden mixing:
rms(total) = 0.47024E-03 rms(broyden)= 0.47023E-03
rms(prec ) = 0.57182E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4929
8.4951 6.0272 3.2987 2.8057 2.5253 2.1360 1.3839 1.3839 0.9998 0.9998
1.0399 1.0399 0.6728 0.6728 0.8428 0.8428 0.7384 0.7384 0.3590 0.3590
0.6309 0.6309 0.6134 0.5579 0.5579 0.5031 0.4846 0.4617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -791143.97684789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.02891217
PAW double counting = 201716.17031080 -200342.25994896
entropy T*S EENTRO = 0.07234592
eigenvalues EBANDS = -30602.68469777
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.21319933 eV
energy without entropy = -1958.28554525 energy(sigma->0) = -1958.23731464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1449
total energy-change (2. order) :-0.1338060E-04 (-0.1848538E-06)
number of electron 1766.9999278 magnetization
augmentation part 344.6712718 magnetization
Broyden mixing:
rms(total) = 0.16956E-03 rms(broyden)= 0.16943E-03
rms(prec ) = 0.20622E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4806
8.5879 6.1259 3.3454 2.8485 2.4988 2.1603 1.3829 1.3829 1.0301 1.0301
1.0657 1.0657 0.8880 0.8880 0.6726 0.6726 0.7203 0.7203 0.7578 0.3590
0.3590 0.6304 0.6304 0.5614 0.5614 0.5570 0.5027 0.4731 0.4585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -791144.01218122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.02845790
PAW double counting = 201716.13423618 -200342.23179005
entropy T*S EENTRO = 0.07233333
eigenvalues EBANDS = -30602.64099527
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.21321271 eV
energy without entropy = -1958.28554604 energy(sigma->0) = -1958.23732382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1251
total energy-change (2. order) :-0.3589259E-05 (-0.8620016E-07)
number of electron 1766.9999278 magnetization
augmentation part 344.6712718 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3521.28569793
Ewald energy TEWEN = 628202.61434893
-Hartree energ DENC = -791144.02430358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8592.02843551
PAW double counting = 201716.11960397 -200342.21792353
entropy T*S EENTRO = 0.07232560
eigenvalues EBANDS = -30602.62808068
atomic energy EATOM = 178098.53667956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1958.21321630 eV
energy without entropy = -1958.28554190 energy(sigma->0) = -1958.23732483
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0397 0.7215 0.9892 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -81.5986 2 -81.2017 3 -81.5643 4 -81.2402 5 -81.2680
6 -81.5947 7 -81.5306 8 -81.4243 9 -81.6826 10 -81.2007
11 -81.6096 12 -81.2071 13 -81.2809 14 -81.6023 15 -81.5320
16 -81.4806 17 -81.6522 18 -81.2006 19 -81.5312 20 -81.2178
21 -81.2651 22 -81.5821 23 -81.5303 24 -81.3653 25 -81.6646
26 -81.2008 27 -81.5936 28 -81.2090 29 -81.2751 30 -81.5818
31 -81.5332 32 -81.4260 33 -81.5633 34 -81.2064 35 -81.5389
36 -81.2725 37 -81.2674 38 -81.6976 39 -81.5329 40 -81.0071
41 -81.2917 42 -81.2021 43 -81.5440 44 -81.2121 45 -81.2750
46 -81.5760 47 -81.5340 48 -81.3913 49 -81.6176 50 -81.1994
51 -81.5222 52 -81.2217 53 -81.2616 54 -81.5979 55 -81.5304
56 -81.3737 57 -81.2506 58 -81.2032 59 -81.5649 60 -81.2724
61 -81.2810 62 -81.6823 63 -81.5320 64 -81.6990 65 -81.3930
66 -81.1994 67 -81.5576 68 -81.2053 69 -81.2833 70 -81.5399
71 -81.5336 72 -81.3775 73 -75.3431 74 -74.7215 75 -74.7141
76 -75.3279 77 -75.0033 78 -74.2099 79 -74.2411 80 -75.0135
81 -74.4407 82 -74.5894 83 -74.5647 84 -74.4381 85 -73.8921
86 -74.7192 87 -74.6389 88 -73.8947 89 -75.4057 90 -74.7200
91 -74.7168 92 -75.2904 93 -75.0228 94 -74.1233 95 -74.2472
96 -75.0143 97 -74.4374 98 -74.5641 99 -74.6075 100 -74.4383
101 -73.8930 102 -74.6492 103 -74.7345 104 -73.8953 105 -75.3200
106 -74.7237 107 -74.7122 108 -75.3633 109 -75.0116 110 -74.1571
111 -74.2337 112 -75.0252 113 -74.4347 114 -74.5522 115 -74.5515
116 -74.4365 117 -73.8930 118 -74.4982 119 -74.6983 120 -73.8966
121 -75.3405 122 -74.7203 123 -74.7170 124 -75.3232 125 -74.9993
126 -74.1284 127 -74.2292 128 -75.0118 129 -74.4369 130 -74.5447
131 -74.5720 132 -74.4335 133 -73.8953 134 -74.6392 135 -74.6676
136 -73.8931 137 -74.8276 138 -74.7225 139 -74.7137 140 -75.3031
141 -74.9081 142 -74.1968 143 -74.2381 144 -75.0106 145 -74.4510
146 -74.5551 147 -74.5453 148 -74.4395 149 -73.8973 150 -74.3419
151 -74.6158 152 -73.8938 153 -75.3048 154 -74.7263 155 -74.7155
156 -74.8390 157 -75.0224 158 -74.1554 159 -74.2919 160 -74.8448
161 -74.4374 162 -74.4780 163 -74.5331 164 -74.4578 165 -73.8961
166 -74.5179 167 -74.3714 168 -73.8951 169 -75.3296 170 -74.7199
171 -74.7134 172 -75.2968 173 -75.0215 174 -74.1515 175 -74.2388
176 -74.9738 177 -74.4336 178 -74.5736 179 -74.5302 180 -74.4366
181 -73.8912 182 -74.6303 183 -74.6274 184 -73.8926 185 -75.3179
186 -74.7214 187 -74.7150 188 -75.3610 189 -74.9930 190 -74.2254
191 -74.2542 192 -75.0331 193 -74.4515 194 -74.6136 195 -74.5564
196 -74.4394 197 -73.8913 198 -74.8116 199 -74.4588 200 -73.8907
201 -75.2197 202 -74.7209 203 -74.7141 204 -75.3470 205 -74.9572
206 -74.1260 207 -74.3089 208 -74.9779 209 -74.4391 210 -74.5572
211 -74.5345 212 -74.4466 213 -73.8933 214 -74.6505 215 -74.0553
216 -73.8913 217 -74.4397 218 -89.5130 219 -53.4098 220 -53.4818
221 -53.3211 222 -37.9259 223 -37.6011 224 -38.4850 225 -37.9605
226 -37.6633 227 -39.0745 228 -38.2499 229 -37.3781 230 -37.5933
231 -36.9909 232 -93.2589
E-fermi : -0.3239 XC(G=0): -6.4316 alpha+bet : -6.7684
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -57.5899 2.00000
2 -57.5164 2.00000
3 -57.5147 2.00000
4 -57.5146 2.00000
5 -57.4934 2.00000
6 -57.4802 2.00000
7 -57.4544 2.00000
8 -57.4486 2.00000
9 -57.4462 2.00000
10 -57.4457 2.00000
11 -57.4332 2.00000
12 -57.4319 2.00000
13 -57.4303 2.00000
14 -57.4274 2.00000
15 -57.4262 2.00000
16 -57.4106 2.00000
17 -57.4010 2.00000
18 -57.3971 2.00000
19 -57.3966 2.00000
20 -57.3962 2.00000
21 -57.3960 2.00000
22 -57.3950 2.00000
23 -57.3949 2.00000
24 -57.3936 2.00000
25 -57.3933 2.00000
26 -57.3933 2.00000
27 -57.3911 2.00000
28 -57.3903 2.00000
29 -57.3840 2.00000
30 -57.3829 2.00000
31 -57.3728 2.00000
32 -57.3650 2.00000
33 -57.3589 2.00000
34 -57.3529 2.00000
35 -57.3510 2.00000
36 -57.3470 2.00000
37 -57.3443 2.00000
38 -57.3166 2.00000
39 -57.3000 2.00000
40 -57.2987 2.00000
41 -57.2917 2.00000
42 -57.2142 2.00000
43 -57.1405 2.00000
44 -57.1179 2.00000
45 -57.1151 2.00000
46 -57.1135 2.00000
47 -57.1125 2.00000
48 -57.1112 2.00000
49 -57.1071 2.00000
50 -57.1067 2.00000
51 -57.1007 2.00000
52 -57.0998 2.00000
53 -57.0988 2.00000
54 -57.0966 2.00000
55 -57.0934 2.00000
56 -57.0868 2.00000
57 -57.0703 2.00000
58 -57.0664 2.00000
59 -57.0614 2.00000
60 -57.0584 2.00000
61 -57.0572 2.00000
62 -57.0541 2.00000
63 -57.0321 2.00000
64 -57.0290 2.00000
65 -57.0269 2.00000
66 -57.0260 2.00000
67 -57.0250 2.00000
68 -57.0246 2.00000
69 -57.0243 2.00000
70 -57.0241 2.00000
71 -57.0229 2.00000
72 -56.8830 2.00000
73 -34.1516 2.00000
74 -34.0683 2.00000
75 -34.0346 2.00000
76 -34.0283 2.00000
77 -34.0177 2.00000
78 -34.0126 2.00000
79 -34.0046 2.00000
80 -33.9871 2.00000
81 -33.9812 2.00000
82 -33.9082 2.00000
83 -33.8925 2.00000
84 -33.8909 2.00000
85 -33.8908 2.00000
86 -33.8900 2.00000
87 -33.8891 2.00000
88 -33.8887 2.00000
89 -33.8877 2.00000
90 -33.8866 2.00000
91 -33.8859 2.00000
92 -33.8847 2.00000
93 -33.8794 2.00000
94 -33.8466 2.00000
95 -33.8244 2.00000
96 -33.8220 2.00000
97 -33.8189 2.00000
98 -33.8071 2.00000
99 -33.8014 2.00000
100 -33.7954 2.00000
101 -33.7938 2.00000
102 -33.7895 2.00000
103 -33.7871 2.00000
104 -33.7857 2.00000
105 -33.7766 2.00000
106 -33.7697 2.00000
107 -33.7669 2.00000
108 -33.7596 2.00000
109 -33.7583 2.00000
110 -33.7553 2.00000
111 -33.7525 2.00000
112 -33.7497 2.00000
113 -33.7456 2.00000
114 -33.7437 2.00000
115 -33.7404 2.00000
116 -33.7360 2.00000
117 -33.7349 2.00000
118 -33.7288 2.00000
119 -33.7279 2.00000
120 -33.7270 2.00000
121 -33.7263 2.00000
122 -33.7256 2.00000
123 -33.7249 2.00000
124 -33.7243 2.00000
125 -33.7237 2.00000
126 -33.7235 2.00000
127 -33.7233 2.00000
128 -33.7224 2.00000
129 -33.7216 2.00000
130 -33.7216 2.00000
131 -33.7209 2.00000
132 -33.7201 2.00000
133 -33.7195 2.00000
134 -33.7117 2.00000
135 -33.7028 2.00000
136 -33.7021 2.00000
137 -33.7001 2.00000
138 -33.6984 2.00000
139 -33.6963 2.00000
140 -33.6921 2.00000
141 -33.6899 2.00000
142 -33.6867 2.00000
143 -33.6830 2.00000
144 -33.6796 2.00000
145 -33.6699 2.00000
146 -33.6691 2.00000
147 -33.6667 2.00000
148 -33.6652 2.00000
149 -33.6611 2.00000
150 -33.6530 2.00000
151 -33.6524 2.00000
152 -33.6491 2.00000
153 -33.6472 2.00000
154 -33.6443 2.00000
155 -33.6419 2.00000
156 -33.6388 2.00000
157 -33.6356 2.00000
158 -33.6349 2.00000
159 -33.6240 2.00000
160 -33.6227 2.00000
161 -33.6215 2.00000
162 -33.6081 2.00000
163 -33.6054 2.00000
164 -33.6035 2.00000
165 -33.5998 2.00000
166 -33.5979 2.00000
167 -33.5926 2.00000
168 -33.5894 2.00000
169 -33.5852 2.00000
170 -33.5825 2.00000
171 -33.5778 2.00000
172 -33.5760 2.00000
173 -33.5708 2.00000
174 -33.5688 2.00000
175 -33.5599 2.00000
176 -33.5521 2.00000
177 -33.5494 2.00000
178 -33.5487 2.00000
179 -33.5232 2.00000
180 -33.5206 2.00000
181 -33.5193 2.00000
182 -33.5111 2.00000
183 -33.5084 2.00000
184 -33.5053 2.00000
185 -33.4866 2.00000
186 -33.4820 2.00000
187 -33.4795 2.00000
188 -33.4763 2.00000
189 -33.4752 2.00000
190 -33.4678 2.00000
191 -33.4611 2.00000
192 -33.4594 2.00000
193 -33.4590 2.00000
194 -33.4569 2.00000
195 -33.4546 2.00000
196 -33.4534 2.00000
197 -33.4475 2.00000
198 -33.4461 2.00000
199 -33.4406 2.00000
200 -33.4392 2.00000
201 -33.4376 2.00000
202 -33.4352 2.00000
203 -33.4320 2.00000
204 -33.4306 2.00000
205 -33.4282 2.00000
206 -33.4277 2.00000
207 -33.4275 2.00000
208 -33.4271 2.00000
209 -33.4258 2.00000
210 -33.4245 2.00000
211 -33.4221 2.00000
212 -33.4211 2.00000
213 -33.4207 2.00000
214 -33.4197 2.00000
215 -33.4181 2.00000
216 -33.4170 2.00000
217 -33.4158 2.00000
218 -33.4145 2.00000
219 -33.4120 2.00000
220 -33.4099 2.00000
221 -33.4090 2.00000
222 -33.4031 2.00000
223 -33.4026 2.00000
224 -33.4023 2.00000
225 -33.4009 2.00000
226 -33.4000 2.00000
227 -33.3957 2.00000
228 -33.3953 2.00000
229 -33.3925 2.00000
230 -33.3912 2.00000
231 -33.3900 2.00000
232 -33.3886 2.00000
233 -33.3873 2.00000
234 -33.3861 2.00000
235 -33.3848 2.00000
236 -33.3840 2.00000
237 -33.3826 2.00000
238 -33.3750 2.00000
239 -33.3715 2.00000
240 -33.3657 2.00000
241 -33.3479 2.00000
242 -33.3457 2.00000
243 -33.3353 2.00000
244 -33.3318 2.00000
245 -33.3266 2.00000
246 -33.3251 2.00000
247 -33.3187 2.00000
248 -33.3160 2.00000
249 -33.3141 2.00000
250 -33.3131 2.00000
251 -33.3120 2.00000
252 -33.2901 2.00000
253 -33.2876 2.00000
254 -33.2859 2.00000
255 -33.2833 2.00000
256 -33.2803 2.00000
257 -33.2794 2.00000
258 -33.2757 2.00000
259 -33.2725 2.00000
260 -33.2689 2.00000
261 -33.2665 2.00000
262 -33.2643 2.00000
263 -33.2640 2.00000
264 -33.2622 2.00000
265 -33.2613 2.00000
266 -33.2597 2.00000
267 -33.2561 2.00000
268 -33.2516 2.00000
269 -33.2499 2.00000
270 -33.2443 2.00000
271 -33.2427 2.00000
272 -33.2409 2.00000
273 -33.2387 2.00000
274 -33.2368 2.00000
275 -33.2364 2.00000
276 -33.2359 2.00000
277 -33.2332 2.00000
278 -33.1995 2.00000
279 -33.1822 2.00000
280 -33.1793 2.00000
281 -33.1771 2.00000
282 -33.1766 2.00000
283 -33.1764 2.00000
284 -33.1758 2.00000
285 -33.1686 2.00000
286 -33.1679 2.00000
287 -33.1670 2.00000
288 -33.0975 2.00000
289 -18.4806 2.00000
290 -18.2387 2.00000
291 -18.2185 2.00000
292 -18.1967 2.00000
293 -18.1886 2.00000
294 -18.1687 2.00000
295 -18.1164 2.00000
296 -18.0743 2.00000
297 -17.9862 2.00000
298 -17.9518 2.00000
299 -17.9254 2.00000
300 -17.9160 2.00000
301 -17.9056 2.00000
302 -17.9023 2.00000
303 -17.8797 2.00000
304 -17.8082 2.00000
305 -17.7999 2.00000
306 -17.7806 2.00000
307 -17.7520 2.00000
308 -17.7451 2.00000
309 -17.7299 2.00000
310 -17.7271 2.00000
311 -17.7186 2.00000
312 -17.7139 2.00000
313 -17.7065 2.00000
314 -17.7047 2.00000
315 -17.6642 2.00000
316 -17.6551 2.00000
317 -17.6540 2.00000
318 -17.6389 2.00000
319 -17.6326 2.00000
320 -17.6072 2.00000
321 -17.5742 2.00000
322 -17.5339 2.00000
323 -17.5037 2.00000
324 -17.5032 2.00000
325 -17.4931 2.00000
326 -17.4917 2.00000
327 -17.4775 2.00000
328 -17.4543 2.00000
329 -17.4360 2.00000
330 -17.3855 2.00000
331 -17.3815 2.00000
332 -17.3719 2.00000
333 -17.3676 2.00000
334 -17.3442 2.00000
335 -17.3138 2.00000
336 -17.2878 2.00000
337 -17.2796 2.00000
338 -17.2720 2.00000
339 -17.2675 2.00000
340 -17.2629 2.00000
341 -17.2555 2.00000
342 -17.2547 2.00000
343 -17.2374 2.00000
344 -17.2315 2.00000
345 -17.2286 2.00000
346 -17.2043 2.00000
347 -17.2011 2.00000
348 -17.1945 2.00000
349 -17.1756 2.00000
350 -17.1628 2.00000
351 -17.1497 2.00000
352 -17.1375 2.00000
353 -17.1301 2.00000
354 -17.1275 2.00000
355 -17.1191 2.00000
356 -17.1095 2.00000
357 -17.1026 2.00000
358 -17.0948 2.00000
359 -17.0803 2.00000
360 -17.0795 2.00000
361 -17.0628 2.00000
362 -17.0025 2.00000
363 -16.9877 2.00000
364 -16.9782 2.00000
365 -16.9762 2.00000
366 -16.9735 2.00000
367 -16.9653 2.00000
368 -16.9592 2.00000
369 -16.9549 2.00000
370 -16.9470 2.00000
371 -16.9407 2.00000
372 -16.9383 2.00000
373 -16.9360 2.00000
374 -16.9349 2.00000
375 -16.9334 2.00000
376 -16.9076 2.00000
377 -16.8870 2.00000
378 -16.8684 2.00000
379 -16.8636 2.00000
380 -16.8542 2.00000
381 -16.8507 2.00000
382 -16.8385 2.00000
383 -16.8365 2.00000
384 -16.8262 2.00000
385 -16.8207 2.00000
386 -16.7978 2.00000
387 -16.7830 2.00000
388 -16.7641 2.00000
389 -16.7595 2.00000
390 -16.7578 2.00000
391 -16.7362 2.00000
392 -16.7243 2.00000
393 -16.7229 2.00000
394 -16.7196 2.00000
395 -16.7065 2.00000
396 -16.7010 2.00000
397 -16.6963 2.00000
398 -16.6949 2.00000
399 -16.6817 2.00000
400 -16.6546 2.00000
401 -16.6299 2.00000
402 -16.6194 2.00000
403 -16.5925 2.00000
404 -16.4986 2.00000
405 -16.4765 2.00000
406 -16.4713 2.00000
407 -16.4480 2.00000
408 -16.4369 2.00000
409 -16.4167 2.00000
410 -16.4069 2.00000
411 -16.4032 2.00000
412 -16.3962 2.00000
413 -16.3895 2.00000
414 -16.3873 2.00000
415 -16.3805 2.00000
416 -16.3572 2.00000
417 -16.3567 2.00000
418 -16.3546 2.00000
419 -16.3514 2.00000
420 -16.3471 2.00000
421 -16.3461 2.00000
422 -16.3161 2.00000
423 -16.2919 2.00000
424 -16.2241 2.00000
425 -15.8674 2.00000
426 -15.8674 2.00000
427 -15.8175 2.00000
428 -15.8167 2.00000
429 -15.8161 2.00000
430 -15.8153 2.00000
431 -15.7871 2.00000
432 -15.7865 2.00000
433 -15.6885 2.00000
434 -14.1920 2.00000
435 -13.0226 2.00000
436 -12.8171 2.00000
437 -12.3824 2.00000
438 -7.2069 2.00000
439 -6.3269 2.00000
440 -6.2120 2.00000
441 -6.0486 2.00000
442 -6.0121 2.00000
443 -5.9231 2.00000
444 -5.8159 2.00000
445 -5.6015 2.00000
446 -5.5735 2.00000
447 -5.5614 2.00000
448 -5.5582 2.00000
449 -5.5440 2.00000
450 -5.5240 2.00000
451 -5.5105 2.00000
452 -5.4964 2.00000
453 -5.4830 2.00000
454 -5.4779 2.00000
455 -5.4676 2.00000
456 -5.4278 2.00000
457 -5.3918 2.00000
458 -5.3329 2.00000
459 -5.3094 2.00000
460 -5.2981 2.00000
461 -5.2805 2.00000
462 -5.2727 2.00000
463 -5.2662 2.00000
464 -5.2523 2.00000
465 -5.2358 2.00000
466 -5.2284 2.00000
467 -5.2172 2.00000
468 -5.2092 2.00000
469 -5.2072 2.00000
470 -5.1840 2.00000
471 -5.1264 2.00000
472 -5.1253 2.00000
473 -5.1078 2.00000
474 -5.0888 2.00000
475 -5.0818 2.00000
476 -5.0668 2.00000
477 -5.0602 2.00000
478 -5.0561 2.00000
479 -5.0432 2.00000
480 -5.0372 2.00000
481 -5.0311 2.00000
482 -5.0069 2.00000
483 -4.9879 2.00000
484 -4.9747 2.00000
485 -4.9609 2.00000
486 -4.9535 2.00000
487 -4.9494 2.00000
488 -4.9485 2.00000
489 -4.9474 2.00000
490 -4.9446 2.00000
491 -4.9362 2.00000
492 -4.9311 2.00000
493 -4.9216 2.00000
494 -4.9044 2.00000
495 -4.9016 2.00000
496 -4.8918 2.00000
497 -4.8845 2.00000
498 -4.8684 2.00000
499 -4.8603 2.00000
500 -4.8571 2.00000
501 -4.8502 2.00000
502 -4.8435 2.00000
503 -4.8385 2.00000
504 -4.8338 2.00000
505 -4.8227 2.00000
506 -4.8111 2.00000
507 -4.7978 2.00000
508 -4.7932 2.00000
509 -4.7874 2.00000
510 -4.7865 2.00000
511 -4.7768 2.00000
512 -4.7709 2.00000
513 -4.7587 2.00000
514 -4.7461 2.00000
515 -4.7451 2.00000
516 -4.7333 2.00000
517 -4.7331 2.00000
518 -4.7232 2.00000
519 -4.7170 2.00000
520 -4.7130 2.00000
521 -4.6992 2.00000
522 -4.6941 2.00000
523 -4.6252 2.00000
524 -4.6132 2.00000
525 -4.5988 2.00000
526 -4.5925 2.00000
527 -4.5827 2.00000
528 -4.5740 2.00000
529 -4.5679 2.00000
530 -4.5588 2.00000
531 -4.5340 2.00000
532 -4.5237 2.00000
533 -4.5175 2.00000
534 -4.5147 2.00000
535 -4.4908 2.00000
536 -4.4819 2.00000
537 -4.4816 2.00000
538 -4.4705 2.00000
539 -4.4692 2.00000
540 -4.4548 2.00000
541 -4.4503 2.00000
542 -4.4434 2.00000
543 -4.4394 2.00000
544 -4.4323 2.00000
545 -4.4292 2.00000
546 -4.4270 2.00000
547 -4.4245 2.00000
548 -4.4202 2.00000
549 -4.4187 2.00000
550 -4.4007 2.00000
551 -4.3839 2.00000
552 -4.3726 2.00000
553 -4.3565 2.00000
554 -4.3472 2.00000
555 -4.3329 2.00000
556 -4.3266 2.00000
557 -4.3113 2.00000
558 -4.3074 2.00000
559 -4.2389 2.00000
560 -4.2225 2.00000
561 -4.2163 2.00000
562 -4.2066 2.00000
563 -4.1925 2.00000
564 -4.1870 2.00000
565 -4.1762 2.00000
566 -4.1639 2.00000
567 -4.1448 2.00000
568 -4.1363 2.00000
569 -4.1318 2.00000
570 -4.1165 2.00000
571 -4.1095 2.00000
572 -4.1035 2.00000
573 -4.0926 2.00000
574 -4.0791 2.00000
575 -4.0707 2.00000
576 -4.0605 2.00000
577 -4.0528 2.00000
578 -4.0462 2.00000
579 -4.0421 2.00000
580 -4.0327 2.00000
581 -4.0314 2.00000
582 -3.9823 2.00000
583 -3.9715 2.00000
584 -3.9666 2.00000
585 -3.9624 2.00000
586 -3.9562 2.00000
587 -3.9328 2.00000
588 -3.9298 2.00000
589 -3.9011 2.00000
590 -3.8967 2.00000
591 -3.8891 2.00000
592 -3.8858 2.00000
593 -3.8816 2.00000
594 -3.8741 2.00000
595 -3.8655 2.00000
596 -3.8462 2.00000
597 -3.8269 2.00000
598 -3.8131 2.00000
599 -3.8025 2.00000
600 -3.7958 2.00000
601 -3.7945 2.00000
602 -3.7865 2.00000
603 -3.7529 2.00000
604 -3.7517 2.00000
605 -3.7481 2.00000
606 -3.7397 2.00000
607 -3.7237 2.00000
608 -3.7145 2.00000
609 -3.7066 2.00000
610 -3.7024 2.00000
611 -3.6970 2.00000
612 -3.6940 2.00000
613 -3.6838 2.00000
614 -3.6675 2.00000
615 -3.6410 2.00000
616 -3.6340 2.00000
617 -3.6268 2.00000
618 -3.6220 2.00000
619 -3.6132 2.00000
620 -3.6104 2.00000
621 -3.6095 2.00000
622 -3.6033 2.00000
623 -3.5977 2.00000
624 -3.5933 2.00000
625 -3.5882 2.00000
626 -3.5761 2.00000
627 -3.5346 2.00000
628 -3.5203 2.00000
629 -3.5086 2.00000
630 -3.4778 2.00000
631 -3.4736 2.00000
632 -3.4652 2.00000
633 -3.4609 2.00000
634 -3.4410 2.00000
635 -3.4361 2.00000
636 -3.4314 2.00000
637 -3.4240 2.00000
638 -3.4144 2.00000
639 -3.4072 2.00000
640 -3.4010 2.00000
641 -3.3737 2.00000
642 -3.3650 2.00000
643 -3.3589 2.00000
644 -3.3531 2.00000
645 -3.3499 2.00000
646 -3.3463 2.00000
647 -3.3383 2.00000
648 -3.3352 2.00000
649 -3.3274 2.00000
650 -3.3189 2.00000
651 -3.3047 2.00000
652 -3.2983 2.00000
653 -3.2235 2.00000
654 -3.1979 2.00000
655 -3.1733 2.00000
656 -3.1608 2.00000
657 -3.1576 2.00000
658 -3.1465 2.00000
659 -3.1430 2.00000
660 -3.1402 2.00000
661 -3.1374 2.00000
662 -3.1304 2.00000
663 -3.1128 2.00000
664 -3.0973 2.00000
665 -3.0898 2.00000
666 -3.0769 2.00000
667 -3.0661 2.00000
668 -3.0573 2.00000
669 -3.0556 2.00000
670 -3.0417 2.00000
671 -3.0360 2.00000
672 -3.0099 2.00000
673 -3.0087 2.00000
674 -3.0045 2.00000
675 -2.9954 2.00000
676 -2.9852 2.00000
677 -2.9789 2.00000
678 -2.9510 2.00000
679 -2.9468 2.00000
680 -2.9339 2.00000
681 -2.9230 2.00000
682 -2.9187 2.00000
683 -2.9017 2.00000
684 -2.8898 2.00000
685 -2.8681 2.00000
686 -2.8613 2.00000
687 -2.8456 2.00000
688 -2.8405 2.00000
689 -2.8332 2.00000
690 -2.8227 2.00000
691 -2.8105 2.00000
692 -2.8063 2.00000
693 -2.7942 2.00000
694 -2.7873 2.00000
695 -2.7734 2.00000
696 -2.7658 2.00000
697 -2.7530 2.00000
698 -2.7417 2.00000
699 -2.7309 2.00000
700 -2.6872 2.00000
701 -2.6749 2.00000
702 -2.6715 2.00000
703 -2.6678 2.00000
704 -2.6667 2.00000
705 -2.6591 2.00000
706 -2.6564 2.00000
707 -2.6472 2.00000
708 -2.6335 2.00000
709 -2.6170 2.00000
710 -2.5980 2.00000
711 -2.5957 2.00000
712 -2.5928 2.00000
713 -2.5621 2.00000
714 -2.5593 2.00000
715 -2.5512 2.00000
716 -2.5346 2.00000
717 -2.5172 2.00000
718 -2.5044 2.00000
719 -2.4967 2.00000
720 -2.4889 2.00000
721 -2.4609 2.00000
722 -2.4308 2.00000
723 -2.4270 2.00000
724 -2.4185 2.00000
725 -2.4145 2.00000
726 -2.4053 2.00000
727 -2.3987 2.00000
728 -2.3875 2.00000
729 -2.3850 2.00000
730 -2.3731 2.00000
731 -2.3716 2.00000
732 -2.3683 2.00000
733 -2.3532 2.00000
734 -2.3494 2.00000
735 -2.3167 2.00000
736 -2.2960 2.00000
737 -2.2920 2.00000
738 -2.2844 2.00000
739 -2.2832 2.00000
740 -2.2788 2.00000
741 -2.2721 2.00000
742 -2.2614 2.00000
743 -2.2560 2.00000
744 -2.2390 2.00000
745 -2.2357 2.00000
746 -2.2243 2.00000
747 -2.2048 2.00000
748 -2.1971 2.00000
749 -2.1788 2.00000
750 -2.1752 2.00000
751 -2.1678 2.00000
752 -2.1605 2.00000
753 -2.1509 2.00000
754 -2.1464 2.00000
755 -2.1415 2.00000
756 -2.1396 2.00000
757 -2.1278 2.00000
758 -2.1205 2.00000
759 -2.1115 2.00000
760 -2.1053 2.00000
761 -2.0987 2.00000
762 -2.0846 2.00000
763 -2.0716 2.00000
764 -2.0661 2.00000
765 -2.0577 2.00000
766 -2.0248 2.00000
767 -2.0017 2.00000
768 -1.9880 2.00000
769 -1.9757 2.00000
770 -1.9727 2.00000
771 -1.9682 2.00000
772 -1.9655 2.00000
773 -1.9575 2.00000
774 -1.9546 2.00000
775 -1.9481 2.00000
776 -1.9340 2.00000
777 -1.9269 2.00000
778 -1.8973 2.00000
779 -1.8801 2.00000
780 -1.8592 2.00000
781 -1.8439 2.00000
782 -1.8381 2.00000
783 -1.8307 2.00000
784 -1.8270 2.00000
785 -1.8215 2.00000
786 -1.8099 2.00000
787 -1.7986 2.00000
788 -1.7942 2.00000
789 -1.7911 2.00000
790 -1.7825 2.00000
791 -1.7747 2.00000
792 -1.7640 2.00000
793 -1.7574 2.00000
794 -1.7490 2.00000
795 -1.7387 2.00000
796 -1.7314 2.00000
797 -1.7252 2.00000
798 -1.7241 2.00000
799 -1.7191 2.00000
800 -1.7069 2.00000
801 -1.7020 2.00000
802 -1.7002 2.00000
803 -1.6850 2.00000
804 -1.6677 2.00000
805 -1.6534 2.00000
806 -1.6473 2.00000
807 -1.6379 2.00000
808 -1.6340 2.00000
809 -1.6101 2.00000
810 -1.6011 2.00000
811 -1.5999 2.00000
812 -1.5879 2.00000
813 -1.5755 2.00000
814 -1.5668 2.00000
815 -1.5499 2.00000
816 -1.5384 2.00000
817 -1.5307 2.00000
818 -1.5278 2.00000
819 -1.5250 2.00000
820 -1.5048 2.00000
821 -1.4932 2.00000
822 -1.4183 2.00000
823 -1.4107 2.00000
824 -1.4034 2.00000
825 -1.3725 2.00000
826 -1.3644 2.00000
827 -1.3539 2.00000
828 -1.3273 2.00000
829 -1.3134 2.00000
830 -1.3123 2.00000
831 -1.3109 2.00000
832 -1.3058 2.00000
833 -1.2906 2.00000
834 -1.2817 2.00000
835 -1.2567 2.00000
836 -1.2423 2.00000
837 -1.2213 2.00000
838 -1.1967 2.00000
839 -1.1745 2.00000
840 -1.1303 2.00000
841 -1.1268 2.00000
842 -1.1181 2.00000
843 -1.0939 2.00000
844 -1.0827 2.00000
845 -1.0789 2.00000
846 -1.0777 2.00000
847 -1.0703 2.00000
848 -1.0661 2.00000
849 -1.0652 2.00000
850 -1.0591 2.00000
851 -1.0503 2.00000
852 -1.0370 2.00001
853 -1.0338 2.00001
854 -1.0320 2.00001
855 -0.9864 2.00003
856 -0.9828 2.00003
857 -0.9450 2.00010
858 -0.9285 2.00016
859 -0.9225 2.00019
860 -0.9199 2.00021
861 -0.9060 2.00031
862 -0.9028 2.00033
863 -0.8916 2.00045
864 -0.8860 2.00052
865 -0.8801 2.00060
866 -0.8598 2.00100
867 -0.8551 2.00112
868 -0.8504 2.00126
869 -0.7678 2.00739
870 -0.7652 2.00777
871 -0.7626 2.00815
872 -0.7617 2.00829
873 -0.7275 2.01509
874 -0.6092 2.06155
875 -0.6007 2.06471
876 -0.5544 2.06913
877 -0.5542 2.06907
878 -0.4950 2.00582
879 -0.4915 1.99821
880 -0.4878 1.98958
881 -0.4868 1.98721
882 -0.4594 1.90358
883 -0.3970 1.57467
884 -0.3506 1.22342
885 1.1175 -0.00000
886 1.1633 -0.00000
887 1.1682 -0.00000
888 1.3655 -0.00000
889 1.3656 -0.00000
890 1.3668 -0.00000
891 1.3690 -0.00000
892 1.3699 -0.00000
893 1.3718 -0.00000
894 1.3851 -0.00000
895 1.4079 -0.00000
896 1.4712 -0.00000
897 1.5989 -0.00000
898 1.6101 -0.00000
899 1.6300 -0.00000
900 1.6395 -0.00000
901 1.6847 -0.00000
902 1.7092 -0.00000
903 1.7221 -0.00000
904 1.7368 -0.00000
905 1.7538 -0.00000
906 1.7629 -0.00000
907 1.7802 -0.00000
908 1.7865 -0.00000
909 1.7951 -0.00000
910 1.7992 -0.00000
911 1.8089 -0.00000
912 1.8220 -0.00000
913 1.8249 -0.00000
914 1.8340 -0.00000
915 1.8441 -0.00000
916 1.8640 -0.00000
917 1.8778 -0.00000
918 1.8795 -0.00000
919 1.9092 -0.00000
920 1.9158 -0.00000
921 1.9245 -0.00000
922 1.9387 -0.00000
923 1.9537 -0.00000
924 1.9663 -0.00000
925 1.9698 -0.00000
926 1.9748 -0.00000
927 1.9860 -0.00000
928 1.9875 -0.00000
929 1.9979 -0.00000
930 2.0089 -0.00000
931 2.0159 -0.00000
932 2.0385 -0.00000
933 2.0456 -0.00000
934 2.0622 -0.00000
935 2.0664 -0.00000
936 2.0746 -0.00000
937 2.0892 -0.00000
938 2.1057 -0.00000
939 2.1180 -0.00000
940 2.1266 -0.00000
941 2.1462 -0.00000
942 2.1517 -0.00000
943 2.1602 -0.00000
944 2.1798 -0.00000
945 2.1853 -0.00000
946 2.1917 -0.00000
947 2.2066 -0.00000
948 2.2137 -0.00000
949 2.2288 -0.00000
950 2.2306 -0.00000
951 2.2429 -0.00000
952 2.2516 -0.00000
953 2.2557 -0.00000
954 2.2578 -0.00000
955 2.2613 -0.00000
956 2.2652 -0.00000
957 2.2786 -0.00000
958 2.2829 -0.00000
959 2.2840 -0.00000
960 2.2859 -0.00000
961 2.2956 -0.00000
962 2.3102 -0.00000
963 2.3113 -0.00000
964 2.3124 -0.00000
965 2.3265 -0.00000
966 2.3325 -0.00000
967 2.3387 -0.00000
968 2.3633 -0.00000
969 2.3706 -0.00000
970 2.3869 -0.00000
971 2.3933 -0.00000
972 2.3971 -0.00000
973 2.3978 -0.00000
974 2.4206 -0.00000
975 2.4286 -0.00000
976 2.4353 -0.00000
977 2.4589 -0.00000
978 2.4706 -0.00000
979 2.4884 -0.00000
980 2.4927 -0.00000
981 2.4989 -0.00000
982 2.5081 -0.00000
983 2.5119 -0.00000
984 2.5211 -0.00000
985 2.5328 -0.00000
986 2.5435 -0.00000
987 2.5472 -0.00000
988 2.5562 -0.00000
989 2.5648 -0.00000
990 2.5699 -0.00000
991 2.5708 -0.00000
992 2.5768 -0.00000
993 2.5791 -0.00000
994 2.5840 -0.00000
995 2.5940 -0.00000
996 2.6005 -0.00000
997 2.6098 -0.00000
998 2.6302 -0.00000
999 2.6311 -0.00000
1000 2.6513 -0.00000
1001 2.6577 -0.00000
1002 2.6738 -0.00000
1003 2.6762 -0.00000
1004 2.6782 -0.00000
1005 2.6804 -0.00000
1006 2.6852 -0.00000
1007 2.6948 -0.00000
1008 2.7103 -0.00000
1009 2.7213 -0.00000
1010 2.7295 -0.00000
1011 2.7348 -0.00000
1012 2.7403 -0.00000
1013 2.7435 -0.00000
1014 2.7514 -0.00000
1015 2.7604 -0.00000
1016 2.7774 -0.00000
1017 2.7811 -0.00000
1018 2.7901 -0.00000
1019 2.8088 -0.00000
1020 2.8137 -0.00000
1021 2.8147 -0.00000
1022 2.8148 -0.00000
1023 2.8171 -0.00000
1024 2.8301 -0.00000
1025 2.8403 -0.00000
1026 2.8457 -0.00000
1027 2.8586 -0.00000
1028 2.8670 -0.00000
1029 2.8715 -0.00000
1030 2.8772 -0.00000
1031 2.8873 -0.00000
1032 2.8931 -0.00000
1033 2.9001 -0.00000
1034 2.9022 -0.00000
1035 2.9070 -0.00000
1036 2.9159 -0.00000
1037 2.9284 -0.00000
1038 2.9352 -0.00000
1039 2.9417 -0.00000
1040 2.9517 -0.00000
1041 2.9672 -0.00000
1042 2.9717 -0.00000
1043 2.9793 -0.00000
1044 2.9816 -0.00000
1045 2.9854 -0.00000
1046 2.9898 -0.00000
1047 2.9915 -0.00000
1048 2.9953 -0.00000
1049 3.0001 -0.00000
1050 3.0035 -0.00000
1051 3.0444 -0.00000
1052 3.0653 -0.00000
1053 3.0671 -0.00000
1054 3.0809 -0.00000
1055 3.0998 -0.00000
1056 3.1083 -0.00000
1057 3.1475 -0.00000
1058 3.1625 -0.00000
1059 3.1686 -0.00000
1060 3.1772 -0.00000
1061 3.1905 -0.00000
1062 3.1950 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-2.715 -24.567 -0.001 -0.022 0.000 0.001 0.018 -0.000
-24.567 11.787 -0.000 0.004 -0.000 -0.000 -0.003 0.000
-0.001 -0.000 -28.059 0.001 -0.037 10.994 -0.001 0.026
-0.022 0.004 0.001 -28.065 -0.000 -0.001 10.998 0.000
0.000 -0.000 -0.037 -0.000 -28.058 0.026 0.000 10.993
0.001 -0.000 10.994 -0.001 0.026 4.758 0.000 -0.011
0.018 -0.003 -0.001 10.998 0.000 0.000 4.754 -0.000
-0.000 0.000 0.026 0.000 10.993 -0.011 -0.000 4.758
-0.026 -0.007 0.000 0.012 -0.001 -0.000 -0.005 0.000
0.001 0.000 -0.017 -0.001 0.012 0.013 0.000 -0.005
-0.003 0.001 0.000 -0.010 -0.000 -0.000 0.009 0.000
-0.000 -0.000 0.012 -0.000 -0.017 -0.005 -0.000 0.013
0.000 0.000 0.001 -0.000 -0.000 -0.000 0.000 0.000
-0.033 -0.008 0.000 0.014 -0.001 -0.000 -0.007 0.000
0.001 0.000 -0.022 -0.001 0.014 0.016 0.001 -0.007
-0.004 0.001 0.000 -0.013 -0.000 -0.000 0.012 0.000
-0.000 -0.000 0.014 -0.000 -0.022 -0.007 -0.000 0.016
0.000 0.000 0.001 -0.000 -0.000 -0.000 0.000 0.000
total augmentation occupancy for first ion, spin component: 1
1.991 -0.098 0.000 -0.001 0.000 0.000 -0.001 0.000 -0.025 0.001 -0.006 -0.000 0.000 0.022 -0.001 0.005
-0.098 1.425 0.000 -0.001 0.000 -0.001 0.156 -0.003 -0.223 0.007 -0.059 -0.004 0.007 0.092 -0.004 0.030
0.000 0.000 1.970 0.000 -0.000 -0.067 0.000 -0.002 -0.000 0.037 0.000 -0.054 -0.000 0.000 -0.031 -0.000
-0.001 -0.001 0.000 1.969 -0.000 0.000 -0.068 -0.000 -0.055 0.001 0.008 -0.000 0.000 0.048 -0.000 -0.008
0.000 0.000 -0.000 -0.000 1.970 -0.002 -0.000 -0.067 0.000 -0.054 0.000 0.037 0.000 -0.000 0.048 -0.000
0.000 -0.001 -0.067 0.000 -0.002 0.177 0.000 -0.005 -0.006 0.265 0.002 -0.417 0.002 0.003 -0.165 -0.001
-0.001 0.156 0.000 -0.068 -0.000 0.000 0.169 -0.000 -0.417 0.001 0.145 -0.004 0.001 0.268 -0.001 -0.090
0.000 -0.003 -0.002 -0.000 -0.067 -0.005 -0.000 0.177 -0.001 -0.417 0.002 0.266 -0.001 0.001 0.274 -0.001
-0.025 -0.223 -0.000 -0.055 0.000 -0.006 -0.417 -0.001 6.657 -0.002 -1.873 0.022 0.006 -4.194 0.002 1.312
0.001 0.007 0.037 0.001 -0.054 0.265 0.001 -0.417 -0.002 5.265 -0.003 -2.794 -0.001 0.002 -3.253 0.002
-0.006 -0.059 0.000 0.008 0.000 0.002 0.145 0.002 -1.873 -0.003 3.386 -0.004 -0.008 1.315 0.002 -1.987
-0.000 -0.004 -0.054 -0.000 0.037 -0.417 -0.004 0.266 0.022 -2.794 -0.004 5.293 -0.010 -0.014 1.864 0.002
0.000 0.007 -0.000 0.000 0.000 0.002 0.001 -0.001 0.006 -0.001 -0.008 -0.010 2.176 -0.005 0.000 0.006
0.022 0.092 0.000 0.048 -0.000 0.003 0.268 0.001 -4.194 0.002 1.315 -0.014 -0.005 2.699 -0.002 -0.915
-0.001 -0.004 -0.031 -0.000 0.048 -0.165 -0.001 0.274 0.002 -3.253 0.002 1.864 0.000 -0.002 2.058 -0.001
0.005 0.030 -0.000 -0.008 -0.000 -0.001 -0.090 -0.001 1.312 0.002 -1.987 0.002 0.006 -0.915 -0.001 1.191
0.000 0.003 0.048 0.000 -0.031 0.274 0.002 -0.166 -0.014 1.864 0.002 -3.272 0.006 0.009 -1.262 -0.002
-0.000 -0.006 -0.000 -0.000 -0.000 -0.001 -0.001 0.001 -0.005 0.000 0.006 0.006 -1.144 0.003 0.000 -0.004
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 3521.28570 3521.28570 3521.28570
Ewald 708971.40056708593.59619************ 77.11950 -11.10518 34.01574
Hartree757006.29337756646.65405************ -16.81156 -1.06923 -0.98204
E(xc) -9018.29752 -9018.78151 -9028.48241 0.18058 -0.16987 -0.04326
Local ************************************ -50.83372 12.65193 -43.48310
n-local -5680.27956 -5674.36282 -5564.77079 11.47688 5.11154 0.74938
augment 5279.68712 5280.27507 5158.38725 0.10556 -1.31562 1.13759
Kinetic 32369.17712 32381.42885 31919.76579 -19.79757 -3.58517 11.34153
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -77.7006986 -79.5101771 -113.7903978 1.4396823 0.5184000 2.7358373
in kB -26.2582389 -26.8697356 -38.4544220 0.4865274 0.1751885 0.9245512
external PRESSURE = -30.5274655 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.781E+00 0.153E+01 -.328E+04 -.882E+00 -.163E+01 0.328E+04 0.711E-01 0.579E-01 -.231E+01 -.727E-04 0.103E-04 0.305E-03
0.215E+01 0.203E+01 0.320E+04 -.216E+01 -.202E+01 -.320E+04 -.315E-02 0.396E-02 0.128E+01 -.182E-04 -.395E-04 -.625E-04
0.676E+01 -.567E+01 -.598E+03 -.676E+01 0.554E+01 0.600E+03 -.662E-02 0.116E+00 -.238E+01 -.371E-05 0.108E-04 0.325E-03
0.437E+01 0.717E+00 0.721E+03 -.430E+01 -.790E+00 -.723E+03 -.190E-01 0.181E-01 0.270E+00 0.148E-04 0.159E-03 0.141E-03
0.148E+01 -.176E+00 0.187E+04 -.160E+01 0.266E+00 -.187E+04 0.406E-01 -.361E-01 -.740E+00 0.131E-03 0.980E-05 -.117E-03
0.117E+02 0.877E+01 -.173E+04 -.115E+02 -.891E+01 0.173E+04 -.202E+00 0.121E+00 0.203E+01 -.112E-04 0.156E-03 0.311E-03
0.539E+00 0.121E+00 0.431E+04 -.541E+00 -.121E+00 -.430E+04 0.567E-02 -.283E-02 -.770E+01 0.267E-03 -.570E-05 -.114E-02
0.192E+02 0.346E+02 -.413E+04 -.194E+02 -.348E+02 0.413E+04 0.221E+00 0.103E+00 0.610E+01 -.275E-04 0.178E-03 0.572E-03
-.562E+00 0.243E+02 -.322E+04 0.643E+00 -.244E+02 0.322E+04 0.126E-01 -.514E-01 -.206E+01 -.111E-03 0.209E-03 0.401E-03
0.241E+01 0.169E+00 0.320E+04 -.242E+01 -.166E+00 -.320E+04 -.321E-02 -.477E-04 0.127E+01 -.153E-04 -.173E-05 0.500E-03
0.425E+01 0.535E+01 -.576E+03 -.417E+01 -.533E+01 0.579E+03 -.677E-01 -.393E-01 -.224E+01 -.210E-05 0.112E-03 0.320E-03
0.306E+01 0.405E+00 0.729E+03 -.281E+01 -.647E+00 -.730E+03 -.397E-01 0.282E-01 0.223E+00 0.647E-05 0.159E-04 0.207E-03
0.702E+00 0.152E+01 0.188E+04 -.724E+00 -.148E+01 -.188E+04 0.217E-01 -.140E-01 -.690E+00 0.614E-04 0.817E-04 0.516E-04
0.239E+02 0.194E+01 -.170E+04 -.235E+02 -.208E+01 0.170E+04 -.375E+00 0.152E+00 0.181E+01 0.581E-04 0.742E-05 0.366E-03
0.415E+00 0.308E+01 0.431E+04 -.421E+00 -.308E+01 -.430E+04 0.106E-01 0.164E-03 -.770E+01 0.154E-03 -.338E-03 -.164E-05
0.690E+02 -.215E+01 -.409E+04 -.689E+02 0.213E+01 0.408E+04 -.634E-02 0.638E-01 0.613E+01 0.452E-05 0.264E-04 0.538E-03
-.100E+01 -.234E+02 -.326E+04 0.754E+00 0.235E+02 0.326E+04 0.256E+00 0.102E+00 -.218E+01 -.479E-04 -.208E-03 0.322E-03
0.274E+01 -.204E+01 0.320E+04 -.276E+01 0.204E+01 -.320E+04 0.144E-02 0.392E-04 0.128E+01 0.459E-05 0.888E-04 0.361E-04
0.979E+01 -.173E+02 -.592E+03 -.982E+01 0.171E+02 0.594E+03 0.217E-01 0.189E+00 -.235E+01 -.138E-04 -.156E-03 0.329E-03
0.461E+01 -.105E+01 0.724E+03 -.443E+01 0.849E+00 -.725E+03 -.246E-01 0.236E-01 0.261E+00 0.371E-04 -.873E-04 0.169E-03
0.226E+01 -.307E+01 0.187E+04 -.234E+01 0.322E+01 -.187E+04 0.349E-01 -.395E-01 -.760E+00 0.875E-04 -.183E-03 0.524E-04
0.173E+02 -.160E+02 -.173E+04 -.172E+02 0.158E+02 0.173E+04 -.135E+00 0.179E+00 0.204E+01 0.669E-04 -.154E-03 0.334E-03
0.680E+00 -.323E+01 0.431E+04 -.682E+00 0.323E+01 -.430E+04 0.321E-03 0.677E-02 -.770E+01 0.139E-03 0.265E-03 -.720E-04
0.457E+02 -.455E+02 -.413E+04 -.454E+02 0.453E+02 0.412E+04 -.278E+00 0.188E+00 0.597E+01 0.866E-04 -.212E-03 0.586E-03
0.139E+02 -.589E+00 -.325E+04 -.138E+02 0.574E+00 0.326E+04 0.304E-02 -.557E-01 -.215E+01 0.888E-04 -.804E-05 0.292E-03
-.457E+00 0.225E+01 0.320E+04 0.452E+00 -.225E+01 -.320E+04 0.678E-02 0.995E-02 0.128E+01 -.163E-03 0.963E-05 0.353E-03
0.997E+01 -.276E+01 -.581E+03 -.982E+01 0.273E+01 0.584E+03 -.116E+00 0.303E-03 -.231E+01 0.414E-04 0.811E-05 0.263E-03
-.129E+01 0.174E+01 0.726E+03 0.152E+01 -.201E+01 -.727E+03 -.150E-01 0.511E-01 0.233E+00 -.736E-04 0.218E-03 0.250E-03
0.178E+01 -.463E+00 0.188E+04 -.179E+01 0.488E+00 -.188E+04 0.291E-02 -.988E-02 -.711E+00 -.432E-04 0.426E-05 -.832E-04
0.108E+02 0.161E+02 -.171E+04 -.104E+02 -.161E+02 0.171E+04 -.431E+00 0.755E-01 0.186E+01 0.351E-04 0.165E-03 0.373E-03
0.258E+01 -.134E+00 0.431E+04 -.258E+01 0.132E+00 -.430E+04 -.429E-02 -.578E-03 -.771E+01 -.342E-03 0.405E-04 -.808E-03
-.638E+01 0.625E+02 -.410E+04 0.625E+01 -.626E+02 0.409E+04 0.210E+00 0.732E-01 0.612E+01 0.542E-04 0.119E-03 0.473E-03
0.631E+02 0.751E+02 -.319E+04 -.621E+02 -.742E+02 0.320E+04 -.843E+00 -.844E+00 -.222E+01 0.205E-03 0.303E-03 0.228E-03
-.565E+00 0.251E+00 0.319E+04 0.554E+00 -.252E+00 -.319E+04 0.113E-01 -.153E-02 0.129E+01 -.106E-03 -.289E-04 0.697E-03
0.167E+02 0.427E+01 -.577E+03 -.164E+02 -.416E+01 0.579E+03 -.250E+00 -.939E-01 -.241E+01 0.795E-04 0.166E-03 0.302E-03
-.166E+01 0.325E+00 0.713E+03 0.189E+01 -.517E+00 -.713E+03 -.151E-01 0.220E-01 0.127E+00 -.400E-04 0.103E-04 0.344E-03
0.176E+01 0.584E+00 0.187E+04 -.193E+01 -.488E+00 -.187E+04 0.481E-01 -.287E-01 -.766E+00 0.350E-05 0.608E-04 0.140E-03
-.260E+00 -.271E+01 -.175E+04 0.520E+00 0.255E+01 0.175E+04 -.187E+00 0.236E+00 0.151E+01 0.458E-04 0.295E-04 0.601E-03
0.351E+01 0.413E+01 0.430E+04 -.351E+01 -.414E+01 -.429E+04 -.399E-02 0.201E-02 -.771E+01 -.234E-03 -.319E-03 0.296E-03
0.174E+02 0.182E+02 -.379E+04 -.172E+02 -.178E+02 0.379E+04 -.195E+00 -.356E+00 0.168E+01 0.210E-03 -.332E-04 0.365E-03
0.620E+02 -.711E+02 -.314E+04 -.616E+02 0.707E+02 0.314E+04 -.274E+00 0.365E+00 -.211E+01 0.124E-03 -.212E-03 0.348E-03
-.975E+00 -.230E+01 0.320E+04 0.976E+00 0.232E+01 -.320E+04 -.198E-02 -.598E-02 0.127E+01 -.120E-03 0.628E-04 0.278E-03
0.601E+01 -.105E+02 -.554E+03 -.595E+01 0.105E+02 0.556E+03 -.371E-01 0.751E-01 -.226E+01 0.427E-04 -.134E-03 0.348E-03
-.334E+01 -.184E+01 0.727E+03 0.356E+01 0.168E+01 -.728E+03 -.397E-01 0.144E-01 0.237E+00 -.645E-04 -.112E-03 0.279E-03
0.148E+01 -.191E+01 0.188E+04 -.164E+01 0.206E+01 -.188E+04 0.424E-01 -.420E-01 -.697E+00 -.222E-04 -.144E-03 0.123E-03
-.141E+02 -.146E+02 -.170E+04 0.141E+02 0.144E+02 0.170E+04 0.171E+00 0.476E-01 0.191E+01 0.439E-04 -.206E-03 0.403E-03
0.355E+01 -.404E+01 0.430E+04 -.355E+01 0.404E+01 -.429E+04 -.807E-02 0.848E-02 -.771E+01 -.286E-03 0.260E-03 0.225E-03
-.234E+01 -.677E+02 -.411E+04 0.266E+01 0.676E+02 0.410E+04 -.106E+00 -.104E+00 0.616E+01 0.103E-03 -.236E-03 0.530E-03
-.214E+02 0.269E+01 -.326E+04 0.214E+02 -.277E+01 0.326E+04 0.529E-02 0.799E-02 -.215E+01 -.217E-04 -.180E-06 0.347E-03
-.184E+01 0.251E+01 0.320E+04 0.183E+01 -.252E+01 -.320E+04 -.478E-02 0.161E-01 0.128E+01 0.971E-04 0.396E-04 0.141E-03
-.535E+00 -.520E+01 -.588E+03 0.582E+00 0.509E+01 0.591E+03 -.609E-01 0.862E-01 -.234E+01 -.267E-04 0.581E-05 0.386E-03
-.903E+00 0.291E+01 0.724E+03 0.110E+01 -.316E+01 -.726E+03 -.369E-01 0.557E-01 0.251E+00 -.813E-04 0.235E-03 0.258E-03
-.153E+01 -.148E+00 0.187E+04 0.140E+01 0.271E+00 -.187E+04 0.400E-01 -.409E-01 -.752E+00 0.506E-06 0.494E-05 0.668E-04
-.259E+01 0.113E+02 -.173E+04 0.286E+01 -.115E+02 0.173E+04 -.307E+00 0.209E+00 0.198E+01 -.845E-04 0.183E-03 0.393E-03
-.308E+01 0.845E-01 0.431E+04 0.309E+01 -.842E-01 -.430E+04 -.329E-02 0.144E-02 -.770E+01 0.890E-04 0.276E-06 -.386E-03
-.377E+02 0.463E+02 -.413E+04 0.373E+02 -.461E+02 0.413E+04 0.320E+00 -.229E+00 0.596E+01 -.946E-04 0.204E-03 0.553E-03
-.653E+02 0.763E+02 -.314E+04 0.649E+02 -.758E+02 0.314E+04 0.214E+00 -.452E+00 -.220E+01 -.555E-04 0.343E-03 0.413E-03
-.204E+01 -.487E+00 0.319E+04 0.204E+01 0.500E+00 -.320E+04 -.802E-02 -.685E-02 0.129E+01 0.799E-04 -.227E-04 0.635E-03
0.384E+01 -.377E+01 -.561E+03 -.372E+01 0.373E+01 0.563E+03 -.141E+00 0.527E-01 -.231E+01 -.252E-05 0.132E-03 0.389E-03
-.241E+01 -.175E+01 0.720E+03 0.263E+01 0.160E+01 -.720E+03 -.423E-01 0.611E-03 0.199E+00 -.690E-04 -.174E-04 0.286E-03
-.691E+00 0.283E+00 0.188E+04 0.593E+00 -.255E+00 -.187E+04 0.287E-01 -.137E-01 -.698E+00 0.354E-04 0.978E-04 0.239E-03
-.117E+02 -.158E+02 -.175E+04 0.115E+02 0.156E+02 0.175E+04 -.252E-01 0.283E+00 0.199E+01 -.108E-03 -.375E-04 0.461E-03
-.389E+01 0.402E+01 0.430E+04 0.390E+01 -.402E+01 -.429E+04 -.373E-02 0.501E-02 -.770E+01 0.118E-03 -.216E-03 0.512E-03
-.494E+02 -.220E+02 -.412E+04 0.481E+02 0.234E+02 0.411E+04 -.281E-01 -.948E-01 0.708E+01 -.645E-04 -.175E-03 0.440E-03
-.946E+02 -.490E+02 -.314E+04 0.945E+02 0.477E+02 0.315E+04 0.809E+00 0.687E+00 -.194E+01 -.342E-03 -.277E-03 0.219E-03
-.195E+01 -.183E+01 0.320E+04 0.195E+01 0.184E+01 -.320E+04 -.852E-02 -.326E-02 0.128E+01 0.124E-03 0.586E-04 0.116E-03
-.267E+01 -.229E+02 -.560E+03 0.244E+01 0.227E+02 0.563E+03 0.139E+00 0.357E+00 -.229E+01 -.102E-03 -.175E-03 0.406E-03
-.219E+01 -.142E+01 0.718E+03 0.242E+01 0.117E+01 -.719E+03 -.396E-01 0.274E-01 0.231E+00 -.648E-04 -.740E-04 0.289E-03
-.159E+01 -.268E+01 0.187E+04 0.148E+01 0.290E+01 -.187E+04 0.362E-01 -.568E-01 -.696E+00 -.395E-05 -.187E-03 0.230E-03
-.106E+02 -.164E+02 -.173E+04 0.106E+02 0.159E+02 0.173E+04 -.825E-01 0.430E+00 0.191E+01 -.393E-04 -.852E-04 0.385E-03
-.418E+01 -.414E+01 0.430E+04 0.420E+01 0.414E+01 -.429E+04 -.589E-02 0.150E-01 -.770E+01 0.794E-04 0.173E-03 0.477E-03
-.202E+02 -.272E+02 -.414E+04 0.201E+02 0.272E+02 0.413E+04 -.681E-01 -.925E-01 0.611E+01 -.328E-04 -.619E-04 0.516E-03
0.748E+02 0.764E+02 -.145E+04 -.800E+02 -.817E+02 0.144E+04 0.531E+01 0.535E+01 0.871E+01 -.354E-04 0.327E-04 0.142E-03
0.232E+01 -.730E+00 0.158E+04 -.285E+01 0.125E+01 -.158E+04 0.284E+01 -.284E+01 -.184E+01 -.587E-06 -.381E-04 -.155E-03
-.196E+00 0.678E+00 0.158E+04 0.724E+00 -.120E+01 -.158E+04 -.282E+01 0.283E+01 -.184E+01 0.104E-04 0.663E-04 -.132E-03
-.533E+02 -.770E+02 -.144E+04 0.583E+02 0.821E+02 0.143E+04 -.498E+01 -.512E+01 0.859E+01 0.413E-04 -.574E-04 0.172E-03
0.715E+02 0.657E+02 -.255E+03 -.760E+02 -.699E+02 0.252E+03 0.459E+01 0.415E+01 0.342E+01 0.228E-05 0.462E-04 0.109E-03
-.320E+02 0.340E+02 0.323E+03 0.335E+02 -.355E+02 -.322E+03 0.295E+00 -.285E+00 -.142E+01 0.178E-04 0.342E-04 0.609E-04
0.351E+02 -.337E+02 0.326E+03 -.365E+02 0.350E+02 -.325E+03 -.425E+00 0.455E+00 -.837E+00 0.314E-04 -.198E-04 0.661E-04
-.600E+02 -.699E+02 -.250E+03 0.641E+02 0.743E+02 0.247E+03 -.411E+01 -.446E+01 0.342E+01 0.261E-04 -.453E-04 0.107E-03
-.142E+01 -.200E+01 0.949E+03 0.133E+01 0.192E+01 -.949E+03 0.191E+01 0.190E+01 0.215E+00 0.448E-04 0.423E-04 -.387E-04
0.192E+02 -.118E+02 -.961E+03 -.202E+02 0.128E+02 0.968E+03 0.963E+00 -.969E+00 -.624E+01 0.557E-04 0.662E-05 0.137E-03
-.169E+02 0.178E+02 -.976E+03 0.188E+02 -.195E+02 0.983E+03 -.186E+01 0.177E+01 -.723E+01 -.297E-04 -.352E-05 0.145E-03
0.399E+01 0.207E+01 0.950E+03 -.389E+01 -.201E+01 -.950E+03 -.190E+01 -.185E+01 0.196E+00 0.376E-05 -.739E-05 0.286E-05
-.718E+02 -.719E+02 0.217E+04 0.769E+02 0.770E+02 -.217E+04 -.546E+01 -.547E+01 0.623E+01 0.330E-04 -.119E-03 -.551E-03
-.339E+00 0.271E+02 -.220E+04 0.222E+01 -.292E+02 0.221E+04 -.193E+01 0.223E+01 -.137E+02 0.663E-04 0.707E-05 0.363E-03
0.215E+02 -.218E+02 -.221E+04 -.234E+02 0.237E+02 0.222E+04 0.185E+01 -.190E+01 -.136E+02 -.191E-04 -.444E-04 0.384E-03
0.747E+02 0.717E+02 0.217E+04 -.798E+02 -.768E+02 -.217E+04 0.547E+01 0.546E+01 0.622E+01 0.144E-04 0.260E-03 -.502E-03
0.810E+02 0.701E+02 -.143E+04 -.863E+02 -.752E+02 0.142E+04 0.524E+01 0.506E+01 0.841E+01 -.169E-04 0.227E-04 0.177E-03
0.219E+01 -.248E+00 0.158E+04 -.273E+01 0.779E+00 -.158E+04 0.285E+01 -.285E+01 -.187E+01 0.622E-05 -.574E-04 0.195E-03
-.567E+00 0.240E+01 0.158E+04 0.110E+01 -.294E+01 -.158E+04 -.284E+01 0.284E+01 -.182E+01 0.185E-04 -.976E-05 -.550E-04
-.694E+02 -.658E+02 -.143E+04 0.761E+02 0.724E+02 0.142E+04 -.666E+01 -.667E+01 0.859E+01 0.294E-04 0.105E-03 0.142E-03
0.666E+02 0.619E+02 -.244E+03 -.708E+02 -.657E+02 0.241E+03 0.418E+01 0.384E+01 0.347E+01 0.403E-05 0.203E-04 0.119E-03
-.372E+02 0.399E+02 0.319E+03 0.389E+02 -.417E+02 -.317E+03 0.818E-01 0.143E+00 -.209E+01 0.445E-04 0.150E-04 0.104E-03
0.321E+02 -.296E+02 0.326E+03 -.335E+02 0.309E+02 -.325E+03 -.419E+00 0.436E+00 -.100E+01 0.424E-04 0.515E-04 0.942E-04
-.638E+02 -.702E+02 -.244E+03 0.682E+02 0.752E+02 0.240E+03 -.442E+01 -.502E+01 0.395E+01 0.304E-04 0.903E-04 0.102E-03
-.203E+01 -.225E+01 0.950E+03 0.198E+01 0.215E+01 -.950E+03 0.182E+01 0.189E+01 0.187E+00 0.298E-04 0.293E-04 0.953E-04
0.173E+02 0.149E+01 -.943E+03 -.180E+02 -.107E+01 0.949E+03 0.618E+00 -.409E+00 -.611E+01 0.906E-04 0.278E-04 0.154E-03
-.228E+02 0.326E+02 -.948E+03 0.250E+02 -.348E+02 0.954E+03 -.215E+01 0.223E+01 -.524E+01 -.126E-04 0.848E-04 0.154E-03
0.342E+01 0.300E+01 0.949E+03 -.334E+01 -.289E+01 -.949E+03 -.189E+01 -.191E+01 0.184E+00 -.139E-04 0.258E-04 0.269E-04
-.715E+02 -.721E+02 0.216E+04 0.766E+02 0.772E+02 -.217E+04 -.545E+01 -.547E+01 0.623E+01 -.130E-03 -.208E-03 0.128E-03
0.384E+02 0.501E+02 -.214E+04 -.365E+02 -.526E+02 0.216E+04 -.197E+01 0.260E+01 -.128E+02 0.145E-04 0.467E-04 0.372E-03
0.350E+02 -.369E+01 -.220E+04 -.378E+02 0.617E+01 0.222E+04 0.278E+01 -.241E+01 -.140E+02 -.280E-04 0.110E-03 0.434E-03
0.748E+02 0.750E+02 0.216E+04 -.800E+02 -.801E+02 -.217E+04 0.547E+01 0.547E+01 0.622E+01 -.937E-04 -.209E-03 -.146E-03
0.835E+02 0.583E+02 -.144E+04 -.892E+02 -.638E+02 0.143E+04 0.566E+01 0.538E+01 0.858E+01 0.299E-04 -.772E-04 0.180E-03
0.248E+01 -.242E+01 0.158E+04 -.301E+01 0.296E+01 -.158E+04 0.286E+01 -.285E+01 -.185E+01 0.250E-04 -.447E-04 0.290E-05
-.114E+00 0.308E+00 0.158E+04 0.643E+00 -.827E+00 -.158E+04 -.282E+01 0.282E+01 -.185E+01 -.494E-04 0.724E-04 0.675E-04
-.431E+02 -.816E+02 -.141E+04 0.484E+02 0.877E+02 0.140E+04 -.528E+01 -.613E+01 0.800E+01 0.491E-04 -.292E-04 0.157E-03
0.765E+02 0.626E+02 -.246E+03 -.814E+02 -.668E+02 0.242E+03 0.488E+01 0.422E+01 0.385E+01 0.286E-04 -.755E-04 0.119E-03
-.331E+02 0.331E+02 0.322E+03 0.347E+02 -.347E+02 -.320E+03 0.148E+00 -.152E+00 -.195E+01 0.140E-04 -.720E-04 0.110E-03
0.352E+02 -.353E+02 0.327E+03 -.366E+02 0.368E+02 -.326E+03 -.495E+00 0.333E+00 -.807E+00 0.161E-04 -.521E-04 0.105E-03
-.561E+02 -.687E+02 -.240E+03 0.599E+02 0.733E+02 0.237E+03 -.383E+01 -.467E+01 0.349E+01 0.596E-04 -.101E-04 0.130E-03
-.811E+00 -.352E+01 0.949E+03 0.731E+00 0.342E+01 -.949E+03 0.188E+01 0.190E+01 0.155E+00 0.585E-04 -.285E-04 0.407E-04
0.244E+02 -.252E+02 -.922E+03 -.255E+02 0.265E+02 0.926E+03 0.107E+01 -.121E+01 -.487E+01 0.591E-04 -.109E-03 0.138E-03
-.175E+02 0.231E+02 -.965E+03 0.199E+02 -.256E+02 0.972E+03 -.241E+01 0.247E+01 -.737E+01 -.169E-04 -.388E-04 0.154E-03
0.375E+01 0.246E+01 0.950E+03 -.367E+01 -.240E+01 -.950E+03 -.187E+01 -.186E+01 0.187E+00 0.154E-04 -.256E-04 0.112E-03
-.715E+02 -.748E+02 0.217E+04 0.766E+02 0.799E+02 -.217E+04 -.545E+01 -.547E+01 0.623E+01 -.130E-03 0.513E-04 -.287E-03
-.549E+01 0.206E+01 -.218E+04 0.937E+01 -.581E+01 0.219E+04 -.394E+01 0.381E+01 -.134E+02 0.720E-05 -.814E-04 0.459E-03
0.330E+02 -.302E+02 -.218E+04 -.349E+02 0.326E+02 0.220E+04 0.195E+01 -.241E+01 -.131E+02 0.227E-04 -.491E-04 0.430E-03
0.753E+02 0.720E+02 0.216E+04 -.804E+02 -.771E+02 -.217E+04 0.547E+01 0.546E+01 0.620E+01 0.284E-04 0.215E-03 0.185E-03
0.711E+02 0.744E+02 -.144E+04 -.762E+02 -.794E+02 0.143E+04 0.509E+01 0.501E+01 0.857E+01 0.163E-04 0.157E-04 0.155E-03
0.267E+00 -.459E+00 0.158E+04 -.801E+00 0.983E+00 -.158E+04 0.284E+01 -.284E+01 -.187E+01 -.794E-05 -.251E-04 0.557E-04
-.832E+00 0.506E+00 0.158E+04 0.136E+01 -.103E+01 -.158E+04 -.284E+01 0.284E+01 -.184E+01 -.138E-03 0.912E-04 -.616E-04
-.756E+02 -.818E+02 -.143E+04 0.809E+02 0.870E+02 0.143E+04 -.529E+01 -.512E+01 0.855E+01 0.382E-04 -.114E-04 0.151E-03
0.658E+02 0.614E+02 -.247E+03 -.700E+02 -.652E+02 0.244E+03 0.426E+01 0.381E+01 0.337E+01 -.192E-05 0.498E-04 0.125E-03
-.380E+02 0.376E+02 0.318E+03 0.397E+02 -.393E+02 -.316E+03 0.792E-02 0.683E-02 -.207E+01 -.856E-05 0.433E-04 0.115E-03
0.328E+02 -.332E+02 0.327E+03 -.341E+02 0.346E+02 -.325E+03 -.454E+00 0.424E+00 -.106E+01 -.234E-04 -.117E-04 0.929E-04
-.697E+02 -.674E+02 -.244E+03 0.741E+02 0.717E+02 0.241E+03 -.433E+01 -.429E+01 0.362E+01 0.412E-05 -.402E-04 0.157E-03
-.263E+01 -.231E+01 0.950E+03 0.258E+01 0.222E+01 -.950E+03 0.184E+01 0.190E+01 0.178E+00 -.428E-04 0.377E-04 0.382E-04
0.798E+01 -.568E+01 -.950E+03 -.885E+01 0.635E+01 0.956E+03 0.869E+00 -.667E+00 -.604E+01 0.232E-04 0.146E-04 0.174E-03
-.139E+02 0.981E+01 -.955E+03 0.152E+02 -.111E+02 0.962E+03 -.137E+01 0.128E+01 -.675E+01 0.122E-05 -.104E-04 0.159E-03
0.146E+01 0.197E+01 0.949E+03 -.137E+01 -.189E+01 -.949E+03 -.189E+01 -.189E+01 0.159E+00 -.249E-04 -.172E-04 0.717E-04
-.724E+02 -.716E+02 0.216E+04 0.775E+02 0.767E+02 -.217E+04 -.546E+01 -.547E+01 0.622E+01 -.298E-03 -.219E-03 -.211E-03
-.242E+02 0.318E+02 -.219E+04 0.261E+02 -.339E+02 0.221E+04 -.190E+01 0.210E+01 -.134E+02 0.360E-04 -.241E-05 0.371E-03
0.268E+02 -.386E+02 -.219E+04 -.292E+02 0.411E+02 0.221E+04 0.233E+01 -.239E+01 -.134E+02 -.764E-05 -.454E-05 0.385E-03
0.719E+02 0.716E+02 0.216E+04 -.770E+02 -.767E+02 -.217E+04 0.547E+01 0.546E+01 0.623E+01 -.224E-04 0.132E-03 -.117E-03
0.436E+02 0.469E+02 -.142E+04 -.443E+02 -.476E+02 0.142E+04 0.555E+00 0.568E+00 0.515E+01 0.577E-04 0.536E-04 0.118E-03
0.421E+00 -.547E+00 0.158E+04 -.957E+00 0.107E+01 -.158E+04 0.285E+01 -.284E+01 -.183E+01 0.335E-04 -.578E-04 0.229E-03
-.577E+00 0.226E+01 0.158E+04 0.110E+01 -.280E+01 -.158E+04 -.283E+01 0.284E+01 -.185E+01 -.881E-04 -.674E-06 0.152E-03
-.833E+02 -.510E+02 -.141E+04 0.896E+02 0.569E+02 0.141E+04 -.637E+01 -.595E+01 0.800E+01 -.344E-04 0.614E-04 0.126E-03
0.563E+02 0.516E+02 -.249E+03 -.597E+02 -.544E+02 0.245E+03 0.338E+01 0.274E+01 0.348E+01 -.118E-04 -.692E-06 0.154E-03
-.334E+02 0.332E+02 0.321E+03 0.349E+02 -.348E+02 -.319E+03 0.247E+00 -.123E+00 -.176E+01 0.655E-05 0.254E-04 0.178E-03
0.347E+02 -.330E+02 0.329E+03 -.361E+02 0.343E+02 -.328E+03 -.305E+00 0.534E+00 -.775E+00 0.438E-05 0.801E-04 0.112E-03
-.648E+02 -.659E+02 -.242E+03 0.689E+02 0.706E+02 0.238E+03 -.419E+01 -.470E+01 0.358E+01 0.151E-04 0.112E-03 0.146E-03
-.258E+01 -.227E+01 0.947E+03 0.249E+01 0.216E+01 -.947E+03 0.193E+01 0.196E+01 0.288E+00 -.398E-04 -.705E-05 0.157E-03
0.909E+01 -.124E+02 -.928E+03 -.102E+02 0.136E+02 0.934E+03 0.114E+01 -.122E+01 -.577E+01 -.243E-06 0.606E-04 0.143E-03
-.167E+02 0.363E+02 -.960E+03 0.188E+02 -.387E+02 0.968E+03 -.205E+01 0.234E+01 -.741E+01 0.206E-04 0.136E-03 0.142E-03
0.224E+01 0.334E+01 0.949E+03 -.214E+01 -.328E+01 -.949E+03 -.188E+01 -.182E+01 0.184E+00 -.584E-04 0.390E-04 0.126E-03
-.721E+02 -.717E+02 0.216E+04 0.772E+02 0.768E+02 -.217E+04 -.546E+01 -.546E+01 0.621E+01 -.142E-03 -.112E-03 0.380E-03
-.320E+02 0.640E+02 -.203E+04 0.301E+02 -.634E+02 0.204E+04 0.210E+01 -.847E+00 -.130E+02 -.287E-04 0.155E-03 0.455E-03
0.450E+02 0.423E+02 -.214E+04 -.477E+02 -.404E+02 0.216E+04 0.265E+01 -.189E+01 -.129E+02 0.202E-04 0.961E-04 0.357E-03
0.719E+02 0.754E+02 0.216E+04 -.770E+02 -.805E+02 -.217E+04 0.546E+01 0.547E+01 0.622E+01 0.733E-04 -.308E-04 0.148E-03
0.794E+02 0.476E+02 -.141E+04 -.852E+02 -.533E+02 0.141E+04 0.576E+01 0.569E+01 0.816E+01 0.213E-04 -.120E-03 0.123E-03
0.411E-01 -.243E+01 0.158E+04 -.577E+00 0.298E+01 -.158E+04 0.285E+01 -.286E+01 -.184E+01 0.349E-05 -.322E-04 0.127E-03
-.858E+00 0.664E+00 0.158E+04 0.137E+01 -.118E+01 -.158E+04 -.283E+01 0.283E+01 -.183E+01 -.126E-03 0.649E-04 0.190E-03
-.529E+02 -.404E+02 -.141E+04 0.546E+02 0.411E+02 0.140E+04 -.182E+01 -.758E+00 0.608E+01 -.706E-04 -.124E-03 0.109E-03
0.655E+02 0.629E+02 -.241E+03 -.700E+02 -.672E+02 0.238E+03 0.445E+01 0.435E+01 0.349E+01 -.533E-05 -.111E-03 0.149E-03
-.384E+02 0.342E+02 0.319E+03 0.402E+02 -.357E+02 -.317E+03 0.211E-02 -.332E+00 -.199E+01 -.235E-04 -.896E-04 0.163E-03
0.279E+02 -.289E+02 0.331E+03 -.292E+02 0.301E+02 -.330E+03 -.573E+00 0.552E+00 -.657E+00 -.173E-04 -.296E-04 0.143E-03
-.456E+02 -.526E+02 -.260E+03 0.478E+02 0.556E+02 0.257E+03 -.225E+01 -.311E+01 0.256E+01 0.164E-04 -.181E-04 0.177E-03
-.288E+01 -.362E+01 0.950E+03 0.281E+01 0.354E+01 -.950E+03 0.187E+01 0.186E+01 0.191E+00 -.238E-04 -.498E-04 0.947E-04
0.132E+02 -.363E+02 -.919E+03 -.150E+02 0.385E+02 0.922E+03 0.172E+01 -.218E+01 -.357E+01 -.382E-04 -.111E-03 0.135E-03
-.300E+02 0.262E+02 -.936E+03 0.328E+02 -.287E+02 0.942E+03 -.285E+01 0.251E+01 -.685E+01 0.304E-04 -.443E-04 0.175E-03
0.236E+01 0.260E+01 0.948E+03 -.226E+01 -.252E+01 -.948E+03 -.192E+01 -.192E+01 0.333E+00 -.953E-05 -.423E-04 0.181E-03
-.723E+02 -.754E+02 0.216E+04 0.775E+02 0.805E+02 -.217E+04 -.546E+01 -.547E+01 0.621E+01 -.259E-03 0.631E-04 0.281E-04
-.526E+02 -.449E+02 -.216E+04 0.556E+02 0.426E+02 0.217E+04 -.340E+01 0.262E+01 -.140E+02 -.689E-04 -.376E-04 0.447E-03
0.541E+02 -.427E+02 -.203E+04 -.533E+02 0.414E+02 0.204E+04 -.112E+01 0.152E+01 -.124E+02 0.437E-04 -.447E-04 0.339E-03
0.716E+02 0.718E+02 0.216E+04 -.767E+02 -.769E+02 -.217E+04 0.546E+01 0.546E+01 0.623E+01 0.791E-04 0.156E-03 0.419E-03
0.569E+02 0.757E+02 -.144E+04 -.619E+02 -.808E+02 0.143E+04 0.507E+01 0.512E+01 0.858E+01 -.437E-04 0.303E-04 0.176E-03
0.793E+00 -.385E+00 0.158E+04 -.132E+01 0.910E+00 -.158E+04 0.285E+01 -.285E+01 -.185E+01 0.126E-03 -.386E-04 -.968E-04
-.236E+01 0.744E+00 0.158E+04 0.288E+01 -.127E+01 -.158E+04 -.283E+01 0.282E+01 -.185E+01 -.388E-06 0.429E-04 0.114E-04
-.702E+02 -.741E+02 -.144E+04 0.752E+02 0.794E+02 0.144E+04 -.497E+01 -.521E+01 0.892E+01 -.606E-05 -.569E-05 0.141E-03
0.664E+02 0.654E+02 -.248E+03 -.709E+02 -.693E+02 0.245E+03 0.458E+01 0.397E+01 0.364E+01 -.468E-04 0.498E-04 0.167E-03
-.377E+02 0.381E+02 0.318E+03 0.393E+02 -.397E+02 -.316E+03 0.785E-01 -.808E-01 -.190E+01 0.394E-04 0.136E-04 0.907E-04
0.304E+02 -.318E+02 0.327E+03 -.318E+02 0.331E+02 -.326E+03 -.455E+00 0.460E+00 -.751E+00 -.332E-04 -.119E-04 0.127E-03
-.622E+02 -.676E+02 -.257E+03 0.660E+02 0.720E+02 0.253E+03 -.382E+01 -.436E+01 0.330E+01 -.587E-05 -.200E-04 0.161E-03
-.336E+01 -.161E+01 0.949E+03 0.328E+01 0.152E+01 -.949E+03 0.189E+01 0.191E+01 0.178E+00 -.237E-04 0.268E-04 0.695E-04
0.610E+01 -.308E+01 -.964E+03 -.665E+01 0.360E+01 0.970E+03 0.551E+00 -.509E+00 -.637E+01 0.983E-05 -.574E-06 0.164E-03
-.337E+02 0.248E+02 -.971E+03 0.361E+02 -.272E+02 0.978E+03 -.235E+01 0.244E+01 -.722E+01 -.397E-04 -.567E-05 0.177E-03
0.230E+01 0.230E+01 0.948E+03 -.222E+01 -.223E+01 -.948E+03 -.190E+01 -.186E+01 0.171E+00 0.422E-04 0.297E-05 0.182E-04
-.746E+02 -.717E+02 0.217E+04 0.797E+02 0.768E+02 -.217E+04 -.547E+01 -.547E+01 0.624E+01 0.833E-04 -.124E-03 -.235E-03
-.170E+02 0.216E+02 -.221E+04 0.186E+02 -.233E+02 0.222E+04 -.165E+01 0.179E+01 -.136E+02 -.260E-04 0.313E-04 0.402E-03
0.291E+01 -.274E+02 -.220E+04 -.509E+01 0.294E+02 0.221E+04 0.218E+01 -.200E+01 -.134E+02 -.662E-04 0.192E-04 0.396E-03
0.722E+02 0.720E+02 0.217E+04 -.773E+02 -.771E+02 -.217E+04 0.547E+01 0.546E+01 0.624E+01 0.206E-03 0.126E-03 -.446E-03
0.439E+02 0.593E+02 -.143E+04 -.492E+02 -.633E+02 0.142E+04 0.570E+01 0.413E+01 0.767E+01 -.387E-04 0.338E-04 0.101E-03
0.829E+00 -.692E+00 0.158E+04 -.135E+01 0.122E+01 -.158E+04 0.284E+01 -.284E+01 -.182E+01 0.136E-03 -.994E-04 0.104E-03
-.226E+01 0.240E+01 0.158E+04 0.279E+01 -.294E+01 -.158E+04 -.284E+01 0.285E+01 -.182E+01 -.129E-04 0.543E-04 0.107E-03
-.715E+02 -.567E+02 -.144E+04 0.765E+02 0.619E+02 0.143E+04 -.496E+01 -.519E+01 0.824E+01 -.331E-04 0.951E-04 0.174E-03
0.601E+02 0.575E+02 -.251E+03 -.642E+02 -.611E+02 0.248E+03 0.416E+01 0.358E+01 0.340E+01 -.660E-04 -.773E-05 0.169E-03
-.331E+02 0.335E+02 0.323E+03 0.345E+02 -.350E+02 -.321E+03 0.258E+00 -.264E+00 -.146E+01 -.165E-05 0.255E-04 0.131E-03
0.310E+02 -.305E+02 0.329E+03 -.324E+02 0.317E+02 -.327E+03 -.436E+00 0.597E+00 -.858E+00 -.237E-04 0.982E-04 0.162E-03
-.656E+02 -.640E+02 -.247E+03 0.697E+02 0.684E+02 0.244E+03 -.415E+01 -.445E+01 0.356E+01 -.263E-04 0.998E-04 0.149E-03
-.342E+01 -.278E+01 0.949E+03 0.335E+01 0.267E+01 -.949E+03 0.189E+01 0.193E+01 0.301E+00 -.129E-04 0.787E-05 0.178E-03
0.127E+02 -.147E+02 -.951E+03 -.137E+02 0.158E+02 0.958E+03 0.107E+01 -.108E+01 -.644E+01 -.295E-04 0.307E-04 0.178E-03
-.351E+02 0.355E+02 -.939E+03 0.375E+02 -.380E+02 0.945E+03 -.236E+01 0.249E+01 -.610E+01 -.275E-04 0.104E-03 0.102E-03
0.222E+01 0.386E+01 0.950E+03 -.212E+01 -.381E+01 -.950E+03 -.190E+01 -.183E+01 0.213E+00 0.546E-05 0.620E-04 0.654E-04
-.752E+02 -.721E+02 0.216E+04 0.803E+02 0.772E+02 -.217E+04 -.547E+01 -.546E+01 0.625E+01 -.276E-04 -.196E-03 0.315E-03
-.393E+02 0.310E+02 -.216E+04 0.415E+02 -.331E+02 0.217E+04 -.226E+01 0.215E+01 -.118E+02 0.271E-04 -.142E-04 0.382E-03
0.130E+02 0.121E+01 -.218E+04 -.172E+02 0.265E+01 0.219E+04 0.428E+01 -.389E+01 -.137E+02 0.201E-04 0.727E-04 0.506E-03
0.720E+02 0.748E+02 0.217E+04 -.772E+02 -.799E+02 -.217E+04 0.547E+01 0.547E+01 0.625E+01 0.259E-03 -.488E-04 -.152E-03
0.598E+02 0.673E+02 -.144E+04 -.661E+02 -.741E+02 0.143E+04 0.644E+01 0.699E+01 0.760E+01 0.751E-05 -.173E-04 0.120E-03
0.884E+00 -.232E+01 0.158E+04 -.141E+01 0.286E+01 -.158E+04 0.284E+01 -.285E+01 -.186E+01 0.121E-03 -.627E-04 -.449E-04
-.250E+01 0.290E+00 0.158E+04 0.303E+01 -.807E+00 -.158E+04 -.284E+01 0.283E+01 -.181E+01 -.505E-04 0.532E-04 0.211E-03
-.562E+02 -.697E+02 -.145E+04 0.592E+02 0.746E+02 0.144E+04 -.310E+01 -.524E+01 0.822E+01 0.174E-04 -.368E-04 0.952E-04
0.706E+02 0.626E+02 -.245E+03 -.758E+02 -.670E+02 0.241E+03 0.533E+01 0.445E+01 0.372E+01 -.383E-04 -.854E-04 0.160E-03
-.370E+02 0.353E+02 0.316E+03 0.387E+02 -.370E+02 -.314E+03 -.946E-01 -.582E-01 -.207E+01 0.683E-05 -.917E-04 0.128E-03
0.284E+02 -.329E+02 0.330E+03 -.295E+02 0.343E+02 -.330E+03 -.781E+00 0.393E+00 -.509E+00 -.403E-04 -.562E-04 0.157E-03
-.569E+02 -.665E+02 -.254E+03 0.602E+02 0.707E+02 0.250E+03 -.330E+01 -.414E+01 0.350E+01 -.103E-04 -.300E-04 0.156E-03
-.378E+01 -.370E+01 0.948E+03 0.371E+01 0.362E+01 -.948E+03 0.184E+01 0.186E+01 0.165E+00 0.566E-05 -.533E-04 0.104E-03
0.778E+01 -.155E+02 -.960E+03 -.836E+01 0.162E+02 0.966E+03 0.614E+00 -.810E+00 -.595E+01 -.352E-05 -.981E-04 0.156E-03
-.426E+02 0.213E+02 -.960E+03 0.449E+02 -.233E+02 0.968E+03 -.225E+01 0.192E+01 -.759E+01 -.592E-04 -.923E-04 0.122E-03
0.242E+01 0.140E+01 0.948E+03 -.231E+01 -.132E+01 -.948E+03 -.195E+01 -.193E+01 0.263E+00 0.348E-04 -.324E-04 0.131E-03
-.749E+02 -.750E+02 0.216E+04 0.800E+02 0.802E+02 -.217E+04 -.547E+01 -.547E+01 0.624E+01 0.343E-04 0.420E-04 -.107E-05
-.268E+02 -.498E+01 -.219E+04 0.290E+02 0.320E+01 0.221E+04 -.200E+01 0.167E+01 -.136E+02 0.209E-04 -.697E-04 0.418E-03
-.493E+02 -.580E+02 -.209E+04 0.489E+02 0.610E+02 0.210E+04 0.562E+00 -.364E+01 -.996E+01 -.516E-04 -.133E-03 0.479E-03
0.719E+02 0.720E+02 0.216E+04 -.770E+02 -.771E+02 -.217E+04 0.546E+01 0.546E+01 0.625E+01 0.274E-03 0.227E-03 0.160E-03
-.222E+02 -.196E+02 -.205E+04 0.185E+02 0.196E+02 0.206E+04 0.591E+01 0.632E+00 -.122E+02 0.192E-03 -.597E-04 0.437E-03
-.228E+02 0.967E+01 -.738E+03 0.131E+02 -.796E+01 0.749E+03 0.888E+01 -.230E+01 -.148E+02 0.596E-04 0.279E-06 -.151E-03
0.517E+02 0.926E+02 -.835E+03 -.485E+02 -.912E+02 0.835E+03 0.368E-01 -.832E+00 0.500E+00 0.173E-04 -.107E-03 -.701E-04
-.389E+02 -.760E+01 -.464E+03 0.419E+02 0.858E+01 0.462E+03 0.135E+01 0.123E+00 0.173E+01 0.870E-04 0.144E-04 -.563E-03
0.602E+02 -.997E+02 -.832E+03 -.575E+02 0.992E+02 0.832E+03 -.674E+00 0.146E+01 0.324E+00 -.235E-04 0.154E-03 -.707E-04
0.345E+02 0.250E+02 -.211E+03 -.380E+02 -.257E+02 0.201E+03 0.221E+01 0.555E+00 0.664E+01 -.468E-05 -.154E-04 0.383E-04
-.215E+02 0.687E+02 -.207E+03 0.256E+02 -.746E+02 0.208E+03 -.312E+01 0.502E+01 -.789E+00 0.105E-04 -.252E-04 -.177E-04
0.626E+02 0.209E+02 -.207E+03 -.712E+02 -.213E+02 0.213E+03 0.552E+01 0.364E+00 -.408E+01 0.810E-05 -.316E-04 -.697E-04
-.405E+02 0.506E+02 -.112E+03 0.459E+02 -.575E+02 0.113E+03 -.368E+01 0.524E+01 -.813E+00 0.216E-04 -.127E-04 -.160E-03
-.360E+02 -.539E+02 -.109E+03 0.396E+02 0.592E+02 0.111E+03 -.287E+01 -.493E+01 -.964E+00 0.167E-04 0.181E-04 -.158E-03
0.410E+02 0.140E+00 -.112E+03 -.501E+02 -.392E+00 0.121E+03 0.513E+01 0.581E-01 -.511E+01 0.256E-04 0.689E-05 -.181E-03
0.656E+02 -.189E+02 -.205E+03 -.737E+02 0.190E+02 0.210E+03 0.553E+01 -.188E+00 -.347E+01 0.440E-05 0.414E-04 -.664E-04
-.182E+02 -.683E+02 -.204E+03 0.212E+02 0.730E+02 0.206E+03 -.271E+01 -.463E+01 -.125E+01 -.409E-05 0.330E-04 -.242E-04
0.331E+02 -.241E+02 -.213E+03 -.355E+02 0.247E+02 0.204E+03 0.162E+01 -.152E+00 0.647E+01 -.100E-04 0.242E-04 0.411E-04
-.356E+02 -.151E+02 -.324E+03 0.346E+02 0.143E+02 0.325E+03 -.575E+00 -.200E+00 0.766E-01 0.406E-04 -.377E-04 0.126E-03
-.154E+03 0.199E+02 -.167E+04 0.155E+03 -.205E+02 0.167E+04 -.190E+01 0.101E+01 -.205E+01 0.125E-03 -.943E-04 0.107E-03
-----------------------------------------------------------------------------------------------
-.117E+02 -.949E+01 0.147E+03 -.512E-12 0.298E-12 -.196E-10 0.117E+02 0.953E+01 -.146E+03 0.422E-03 -.216E-04 0.369E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.06304 2.28316 14.62399 -0.030839 -0.038703 -0.026535
2.35786 4.59637 6.75336 -0.009989 0.007339 -2.351784
0.08049 2.25684 11.39058 -0.012617 -0.014482 -0.000368
2.35786 4.59637 9.69535 0.056206 -0.054237 -0.867291
0.05197 2.29048 8.22436 -0.074917 0.054197 1.431764
2.39366 4.58198 12.56210 0.018702 -0.017211 -0.031405
0.05197 2.29048 5.28237 0.003699 -0.003838 3.271776
2.39120 4.59264 15.42927 0.045678 -0.082035 -0.089464
0.11116 6.83925 14.56299 0.093384 -0.152961 -0.201733
2.35786 9.20815 6.75336 -0.012217 0.002754 -2.346232
0.06919 6.89069 11.37688 0.010536 -0.019003 -0.031033
2.35786 9.20815 9.69535 0.206478 -0.214106 -0.926137
0.05197 6.90226 8.22436 -0.000550 0.018918 1.324680
2.39752 9.16733 12.56424 0.036084 0.013474 -0.061837
0.05197 6.90226 5.28237 0.004106 -0.003811 3.265404
2.35808 9.20376 15.43149 0.074433 0.033957 -0.126824
0.04058 11.50152 14.61792 0.007285 0.192617 -0.037707
2.35786 13.81993 6.75336 -0.016115 0.005168 -2.338838
0.07691 11.46977 11.39753 -0.003711 0.013955 -0.016137
2.35786 13.81993 9.69535 0.157315 -0.182792 -0.906151
0.05197 11.51404 8.22436 -0.054098 0.116538 1.477274
2.37174 13.79473 12.55758 0.018717 -0.008498 -0.010934
0.05197 11.51404 5.28237 -0.002708 0.003193 3.277476
2.35643 13.81207 15.43277 0.034574 0.010138 -0.057160
4.66302 2.28642 14.60174 0.065296 -0.070352 -0.015818
6.96964 4.59637 6.75336 0.001852 0.010222 -2.344345
4.67482 2.28210 11.37771 0.034667 -0.035163 0.041362
6.96964 4.59637 9.69535 0.213851 -0.212110 -0.883130
4.66375 2.29048 8.22436 -0.015751 0.015495 1.356477
7.00944 4.56089 12.56297 0.011221 -0.007157 0.001323
4.66375 2.29048 5.28237 -0.005085 -0.003354 3.277607
6.98177 4.59394 15.43029 0.073230 -0.016204 -0.045018
4.71789 6.94737 14.62854 0.151623 0.059313 -0.123037
6.96964 9.20815 6.75336 -0.000102 -0.002972 -2.379465
4.71831 6.87989 11.40074 0.026328 0.012408 0.001317
6.96964 9.20815 9.69535 0.215353 -0.169996 -0.252686
4.66375 6.90226 8.22436 -0.119209 0.067421 1.482491
6.98629 9.15980 12.66324 0.072409 0.081857 0.100877
4.66375 6.90226 5.28237 -0.007948 -0.006748 3.293496
6.99503 9.23380 15.67349 -0.017785 -0.010257 0.383505
4.61332 11.55072 14.53253 0.187737 -0.047929 0.035915
6.96964 13.81993 6.75336 -0.001877 0.014064 -2.344197
4.69849 11.47532 11.37509 0.027519 0.006849 0.024112
6.96964 13.81993 9.69535 0.179851 -0.146243 -0.892363
4.66375 11.51404 8.22436 -0.111812 0.107072 1.355371
6.97138 13.82137 12.55997 0.142804 -0.127388 0.068755
4.66375 11.51404 5.28237 -0.008288 0.008633 3.289398
6.95341 13.82775 15.43234 0.204715 -0.195569 -0.025384
9.28336 2.28445 14.60581 -0.012356 -0.067224 0.000532
11.58142 4.59637 6.75336 -0.014281 0.009138 -2.353220
9.31533 2.25215 11.39196 -0.014601 -0.023469 0.021310
11.58142 4.59637 9.69535 0.159713 -0.192691 -0.942020
9.27553 2.29048 8.22436 -0.089323 0.081415 1.459395
11.62388 4.55531 12.55887 -0.041210 -0.021909 -0.013896
9.27553 2.29048 5.28237 0.006149 0.001581 3.277083
11.59238 4.58483 15.43490 -0.085226 -0.004107 0.019562
9.33774 6.86417 14.54632 -0.203590 -0.013788 0.092647
11.58142 9.20815 6.75336 -0.006956 0.006027 -2.382433
9.30697 6.88423 11.37905 -0.021744 0.007521 0.024258
11.58142 9.20815 9.69535 0.173622 -0.147074 -0.661454
9.27553 6.90226 8.22436 -0.070138 0.014904 1.358424
11.60786 9.18324 12.60432 -0.139783 0.118541 -0.118902
9.27553 6.90226 5.28237 0.009697 0.001875 3.273093
11.64093 9.14603 15.52943 -1.396529 1.268214 -0.756299
9.17454 11.54460 14.52730 0.724473 -0.674144 0.792200
11.58142 13.81993 6.75336 -0.009682 0.009079 -2.350834
9.29098 11.44647 11.37562 -0.097640 0.088210 0.239806
11.58142 13.81993 9.69535 0.194919 -0.227997 -0.800066
9.27553 11.51404 8.22436 -0.075160 0.169415 1.341923
11.60696 13.76799 12.56211 -0.077757 -0.019359 0.048160
9.27553 11.51404 5.28237 0.010586 0.013358 3.270212
11.57948 13.81036 15.42925 -0.177724 -0.106968 -0.003281
1.44834 3.65778 14.22381 0.021068 0.027403 0.030027
3.65885 3.29539 6.75336 2.314289 -2.322475 -0.846390
1.05688 1.28557 6.75336 -2.297206 2.305247 -0.850611
3.29185 0.90753 14.21240 -0.016101 -0.000142 0.017517
1.45599 3.67724 11.24400 0.010594 0.010371 0.001802
3.65885 3.29539 9.69535 1.763084 -1.768941 0.139234
1.05688 1.28557 9.69535 -1.809022 1.824022 0.238327
3.27060 0.89866 11.23674 -0.008797 -0.005218 -0.004965
1.35296 3.59146 8.22436 1.816132 1.821803 0.154323
3.76711 3.19320 12.74476 -0.025364 0.016172 0.010167
0.97255 1.37024 12.74191 -0.003548 0.002625 0.006817
3.36277 0.98950 8.22436 -1.805728 -1.791203 0.139432
1.35296 3.59146 5.28237 -0.351463 -0.344315 -0.232517
3.69211 3.25757 15.81845 -0.053610 0.063939 0.058786
1.04348 1.30366 15.82984 0.011243 -0.000535 0.025073
3.36277 0.98950 5.28237 0.354161 0.350421 -0.238547
1.45422 8.25787 14.20826 -0.040087 -0.033393 0.035699
3.65885 7.90717 6.75336 2.315646 -2.315267 -0.856776
1.05688 5.89735 6.75336 -2.304629 2.308392 -0.840196
3.30425 5.51792 14.21435 -0.025566 -0.012256 0.040387
1.45104 8.28346 11.23328 0.005317 -0.002930 0.011741
3.65885 7.90717 9.69535 1.715803 -1.669705 0.039853
1.05688 5.89735 9.69535 -1.770973 1.773756 0.218487
3.28209 5.50547 11.23871 -0.008374 -0.005920 0.006081
1.35296 8.20324 8.22436 1.770356 1.791026 0.134983
3.77195 7.80628 12.74644 -0.036928 0.012033 0.019851
0.97459 5.98404 12.73814 -0.035398 0.034357 0.070949
3.36277 5.60128 8.22436 -1.808556 -1.806623 0.148109
1.35296 8.20324 5.28237 -0.350711 -0.349249 -0.233619
3.66834 7.89548 15.82986 -0.048559 0.042435 0.117769
1.06648 5.88336 15.81985 -0.040421 0.061142 0.009196
3.36277 5.60128 5.28237 0.354094 0.361687 -0.237205
1.43187 12.88537 14.20922 -0.033154 -0.044232 0.016536
3.65885 12.51895 6.75336 2.321634 -2.313915 -0.849101
1.05688 10.50913 6.75336 -2.294799 2.305713 -0.854680
3.24271 10.13916 14.18949 -0.059694 -0.056504 0.037880
1.44298 12.90303 11.23629 -0.004595 -0.008390 -0.004311
3.65885 12.51895 9.69535 1.710933 -1.701696 0.039317
1.05688 10.50913 9.69535 -1.821304 1.799177 0.268418
3.27653 10.11321 11.23600 -0.022454 -0.023769 0.017958
1.35296 12.81502 8.22436 1.796039 1.800105 0.131710
3.75378 12.42155 12.70977 -0.029302 0.008685 -0.027992
0.96174 10.58023 12.73461 -0.007187 -0.007621 0.034240
3.36277 10.21306 8.22436 -1.791316 -1.798209 0.136991
1.35296 12.81502 5.28237 -0.351046 -0.354590 -0.234192
3.64653 12.52546 15.82583 -0.060876 0.053979 0.089748
1.04418 10.51845 15.81801 -0.017014 -0.042658 0.091989
3.36277 10.21306 5.28237 0.354499 0.340399 -0.241599
6.04683 3.65325 14.22181 -0.000113 0.017284 0.016129
8.27063 3.29539 6.75336 2.308197 -2.320133 -0.858306
5.66866 1.28557 6.75336 -2.318919 2.309691 -0.845976
7.89614 0.91428 14.21948 0.021577 0.061665 -0.016968
6.05763 3.67617 11.23460 0.002945 0.013064 -0.006582
8.27063 3.29539 9.69535 1.680188 -1.689337 0.028500
5.66866 1.28557 9.69535 -1.822650 1.803246 0.213936
7.89225 0.88786 11.23646 0.006764 0.031913 -0.036878
5.96474 3.59146 8.22436 1.790083 1.807578 0.132518
8.37426 3.18008 12.73418 0.004322 0.011143 -0.002382
5.58366 1.37897 12.72953 -0.022263 0.022029 -0.026590
7.97455 0.98950 8.22436 -1.796729 -1.806876 0.130443
5.96474 3.59146 5.28237 -0.344003 -0.346031 -0.237436
8.29435 3.26052 15.81374 -0.029544 0.033300 0.026836
5.64872 1.30359 15.82121 -0.090975 0.089486 0.024084
7.97455 0.98950 5.28237 0.356118 0.345976 -0.230819
6.04477 8.26875 14.30597 -0.160801 -0.134399 -0.082923
8.27063 7.90717 6.75336 2.309209 -2.311360 -0.842473
5.66866 5.89735 6.75336 -2.312468 2.302483 -0.856739
7.91838 5.46917 14.19048 -0.016787 -0.014541 0.015398
6.07248 8.29475 11.27317 -0.038029 -0.034158 -0.032002
8.27063 7.90717 9.69535 1.701812 -1.678365 0.118159
5.66866 5.89735 9.69535 -1.801559 1.838417 0.275032
7.89071 5.50212 11.23861 -0.007384 -0.006596 -0.001664
5.96474 8.20324 8.22436 1.846116 1.846345 0.186322
8.38292 7.80027 12.74197 0.043427 -0.025806 -0.032351
5.59580 5.98248 12.74512 -0.007620 -0.004441 0.009442
7.97455 5.60128 8.22436 -1.782621 -1.768270 0.138373
5.96474 8.20324 5.28237 -0.343674 -0.347168 -0.236317
8.33296 7.80245 15.64366 0.242573 -0.258238 -0.273601
5.66383 5.88835 15.82531 -0.028440 0.007066 0.074071
7.97455 5.60128 5.28237 0.355731 0.357161 -0.235829
6.03178 12.92754 14.19711 -0.047130 -0.005131 -0.020194
8.27063 12.51895 6.75336 2.317923 -2.317811 -0.841995
5.66866 10.50913 6.75336 -2.310784 2.306159 -0.849001
7.90549 10.14236 14.30113 -0.117506 -0.068529 -0.171680
6.06545 12.90226 11.23979 -0.029706 -0.004613 -0.034195
8.27063 12.51895 9.69535 1.710971 -1.773545 0.048277
5.66866 10.50913 9.69535 -1.798075 1.792200 0.294411
7.87951 10.10694 11.27951 -0.048720 -0.059774 -0.026066
5.96474 12.81502 8.22436 1.797925 1.783101 0.137894
8.37448 12.40936 12.75896 -0.005354 0.016392 -0.091896
5.57694 10.59798 12.73520 -0.036861 0.012186 -0.041624
7.97455 10.21306 8.22436 -1.823960 -1.840374 0.198167
5.96474 12.81502 5.28237 -0.345223 -0.358401 -0.242452
8.28269 12.52271 15.80140 -0.341558 0.343496 0.100061
5.56799 10.56126 15.63821 -0.295628 0.198212 -0.151259
7.97455 10.21306 5.28237 0.353136 0.338033 -0.233086
10.66400 3.65097 14.21196 0.020765 0.027265 0.009478
12.88241 3.29539 6.75336 2.319900 -2.323203 -0.851386
10.28044 1.28557 6.75336 -2.303877 2.301781 -0.854456
12.51990 0.90802 14.22544 0.049472 0.037008 -0.009939
10.68073 3.66907 11.23547 0.007155 0.012513 0.001937
12.88241 3.29539 9.69535 1.728976 -1.726919 0.056563
10.28044 1.28557 9.69535 -1.807870 1.805166 0.250519
12.50241 0.88699 11.24239 0.017633 0.022018 -0.020117
10.57652 3.59146 8.22436 1.808890 1.816399 0.139036
12.99054 3.18758 12.73878 -0.001598 0.008850 0.011231
10.19476 1.36526 12.74273 0.002338 0.017246 -0.011221
12.58633 0.98950 8.22436 -1.815326 -1.795889 0.134213
10.57652 3.59146 5.28237 -0.351045 -0.348244 -0.228881
12.91602 3.25891 15.82747 0.022463 0.009627 0.011078
10.26570 1.29567 15.81438 -0.006146 0.044674 -0.014221
12.58633 0.98950 5.28237 0.340327 0.348200 -0.227829
10.70591 8.26811 14.24920 0.363210 0.166102 0.195166
12.88241 7.90717 6.75336 2.317513 -2.314591 -0.841378
10.28044 5.89735 6.75336 -2.312452 2.310263 -0.840277
12.53009 5.49372 14.20176 0.072500 0.068185 0.010488
10.67790 8.29766 11.25457 0.025587 0.005932 0.024907
12.88241 7.90717 9.69535 1.727572 -1.731245 0.174575
10.28044 5.89735 9.69535 -1.799234 1.831332 0.247403
12.50799 5.49878 11.23498 0.012150 0.007092 0.001825
10.57652 8.20324 8.22436 1.816254 1.826893 0.187519
12.99059 7.80590 12.72451 0.016311 -0.011155 0.040750
10.20980 5.97612 12.71197 0.020586 -0.006969 -0.022761
12.58633 5.60128 8.22436 -1.806010 -1.777129 0.147727
10.57652 8.20324 5.28237 -0.350881 -0.350860 -0.226185
12.96692 7.83879 15.73656 -0.041148 0.062942 0.445920
10.30790 5.86497 15.82693 0.070709 -0.024706 0.004748
12.58633 5.60128 5.28237 0.344033 0.358322 -0.230052
10.66302 12.89718 14.20598 0.146882 0.171024 -0.042995
12.88241 12.51895 6.75336 2.317455 -2.308081 -0.856473
10.28044 10.50913 6.75336 -2.308907 2.309248 -0.838538
12.51498 10.13146 14.27199 -0.095952 -0.342806 0.186136
10.66918 12.89422 11.23909 0.041269 0.031016 -0.022438
12.88241 12.51895 9.69535 1.669277 -1.693693 0.020779
10.28044 10.50913 9.69535 -1.859656 1.792224 0.318782
12.49248 10.11500 11.25142 0.003733 -0.018118 0.020775
10.57652 12.81502 8.22436 1.777296 1.775649 0.133935
12.98329 12.40623 12.75175 0.029889 -0.044788 0.023745
10.18780 10.59190 12.74235 0.095072 -0.078692 -0.137704
12.58633 10.21306 8.22436 -1.850291 -1.847185 0.176365
10.57652 12.81502 5.28237 -0.353230 -0.357403 -0.231613
12.91360 12.51170 15.81918 0.135159 -0.102678 -0.032382
10.26672 10.56494 15.78869 0.172460 -0.694573 -0.206093
12.58633 10.21306 5.28237 0.341048 0.339309 -0.225883
7.10923 9.34622 17.48609 2.195550 0.639472 0.790666
6.42980 9.22887 20.00174 -0.862584 -0.592803 -3.611059
5.54290 7.65659 19.71449 3.272042 0.548350 0.040093
7.06909 9.31739 21.57282 4.280255 1.095755 -0.394754
5.52796 10.73868 19.72030 2.078607 1.024317 -0.319870
5.21573 7.58947 18.76166 -1.255973 -0.124951 -3.520669
6.11108 6.77224 19.87560 0.906460 -0.887053 0.382496
4.74318 7.62564 20.32569 -3.069900 0.014357 2.522266
7.65625 8.47417 21.71204 1.739643 -1.634215 0.789543
7.60109 10.23670 21.74598 0.761055 0.421264 0.117778
6.34671 9.30414 22.24416 -4.027027 -0.194190 3.222602
4.66921 10.74363 20.27942 -2.533655 -0.146910 1.783291
6.07865 11.64642 19.97977 0.250532 0.069839 -0.051318
5.26405 10.76502 18.72509 -0.779383 0.459062 -2.617023
8.79028 9.69794 17.34133 -1.535545 -0.905940 1.364309
9.91644 8.96328 19.24952 -0.830874 0.454425 -0.960159
-----------------------------------------------------------------------------------
total drift: 0.074813 0.037747 0.262369
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1958.2132163027 eV
energy without entropy= -1958.2855418988 energy(sigma->0) = -1958.23732483
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.4 %
volume of typ 2: 5.0 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.0 %
volume of typ 6: 0.1 %