vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.07.01 04:57:15
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.45 0.73 1.11 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Ti_sv 26Sep2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Ti_sv 26Sep2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.239 12.277 0.25E-04 0.71E-04 0.16E-07
0 8 10.239 11.419 0.53E-04 0.11E-03 0.30E-07
1 8 10.239 4.010 0.22E-04 0.72E-04 0.29E-07
1 8 10.239 6.182 0.36E-03 0.20E-04 0.85E-07
2 7 10.239 47.177 0.44E-03 0.46E-03 0.68E-07
2 7 10.239 42.437 0.43E-03 0.44E-03 0.66E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Ti_sv 26Sep2005 :
energy of atom 1 EATOM=-1588.0892
kinetic energy error for atom= 0.0139 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 3 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.998 0.163 0.582- 182 1.80 87 1.82 172 1.96 73 2.02 178 2.17 83 2.19 3 3.10 8 3.37
24 3.45
2 0.170 0.333 0.273- 74 1.84 91 1.84 104 2.05 85 2.05 100 2.05 81 2.05 4 2.94
3 0.005 0.167 0.457- 83 1.85 178 1.86 77 1.95 176 2.01 79 2.14 174 2.16 5 3.09 1 3.10
4 0.170 0.333 0.392- 78 1.84 95 1.84 96 1.98 77 1.98 100 2.05 81 2.05 2 2.94 6 2.98
5 0.003 0.167 0.333- 180 1.84 81 1.84 79 2.05 174 2.05 75 2.05 170 2.05 7 2.94 3 3.09
6 0.171 0.336 0.512- 96 1.93 92 1.95 99 1.96 82 1.97 77 1.99 73 2.03 8 2.96 4 2.98
7 0.003 0.167 0.214- 184 1.84 85 1.84 75 2.05 170 2.05 5 2.94
8 0.162 0.320 0.631- 218 1.84 73 1.86 86 1.86 103 1.98 92 2.03 6 2.96 1 3.37 25 3.44
9 0.004 0.501 0.583- 103 1.80 198 1.81 188 1.98 89 1.98 99 2.20 194 2.20 11 3.11 16 3.33
56 3.34
10 0.170 0.667 0.273- 90 1.84 107 1.84 120 2.05 101 2.05 116 2.05 97 2.05 12 2.94
11 0.005 0.503 0.458- 194 1.85 99 1.86 93 1.95 192 2.00 190 2.16 95 2.17 13 3.10 9 3.11
12 0.170 0.667 0.392- 94 1.84 111 1.84 93 1.97 112 1.99 116 2.05 97 2.05 10 2.94 14 2.98
13 0.003 0.500 0.333- 97 1.84 196 1.84 190 2.05 95 2.05 186 2.05 91 2.05 15 2.94 11 3.10
14 0.175 0.672 0.512- 112 1.92 108 1.92 115 1.96 98 1.97 89 2.02 93 2.02 16 2.93 12 2.98
43 3.46
15 0.003 0.500 0.214- 101 1.84 200 1.84 186 2.05 91 2.05 13 2.94
16 0.161 0.663 0.630- 89 1.85 219 1.87 119 1.89 102 1.91 108 2.03 14 2.93 9 3.33 17 3.46
33 3.47
17 0.002 0.837 0.584- 214 1.80 119 1.81 105 1.97 204 1.99 210 2.18 115 2.25 19 3.13 24 3.33
64 3.38 16 3.46 72 3.46
18 0.170 1.000 0.273- 106 1.84 75 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.002 0.832 0.458- 115 1.85 210 1.87 208 1.94 109 2.01 206 2.17 111 2.17 21 3.11 17 3.13
20 0.170 1.000 0.392- 110 1.84 79 1.84 109 1.98 80 1.98 84 2.05 113 2.05 18 2.94 22 2.95
21 0.003 0.833 0.333- 212 1.84 113 1.84 206 2.05 111 2.05 202 2.05 107 2.05 23 2.94 19 3.11
22 0.172 0.001 0.511- 80 1.93 109 1.96 114 1.96 83 1.97 76 1.98 105 1.99 20 2.95 24 2.99
23 0.003 0.833 0.214- 216 1.84 117 1.84 202 2.05 107 2.05 21 2.94
24 0.161 0.997 0.631- 220 1.84 87 1.87 105 1.90 118 1.95 76 2.00 22 2.99 17 3.33 1 3.45
25 0.334 0.162 0.586- 135 1.81 86 1.82 76 1.95 121 2.01 131 2.21 82 2.24 27 3.14 32 3.34
48 3.43 8 3.44
26 0.503 0.333 0.273- 139 1.84 122 1.84 133 2.05 152 2.05 129 2.05 148 2.05 28 2.94
27 0.338 0.169 0.459- 82 1.86 131 1.86 125 1.93 80 2.00 78 2.18 127 2.19 29 3.13 25 3.14
28 0.503 0.333 0.392- 143 1.84 126 1.84 125 1.98 144 1.99 129 2.05 148 2.05 26 2.94 30 3.00
29 0.337 0.167 0.333- 84 1.84 129 1.84 78 2.05 127 2.05 74 2.05 123 2.05 31 2.94 27 3.13
30 0.506 0.336 0.513- 140 1.91 144 1.93 130 1.96 147 1.97 125 2.02 121 2.05 32 2.96 28 3.00
31 0.337 0.167 0.214- 88 1.84 133 1.84 74 2.05 123 2.05 29 2.94
32 0.491 0.326 0.632- 221 1.83 121 1.85 151 1.87 134 1.95 140 2.08 30 2.96 25 3.34 33 3.44
33 0.333 0.499 0.586- 102 1.80 151 1.83 92 1.98 137 2.00 98 2.22 147 2.24 35 3.15 40 3.33
32 3.44 16 3.47
34 0.503 0.667 0.273- 138 1.84 155 1.84 149 2.05 168 2.05 145 2.05 164 2.05 36 2.94
35 0.337 0.501 0.459- 98 1.86 147 1.86 141 1.95 96 2.00 94 2.18 143 2.19 37 3.13 33 3.15
36 0.503 0.667 0.392- 142 1.84 159 1.84 160 1.98 141 1.99 145 2.05 164 2.05 34 2.94 38 2.98
37 0.337 0.500 0.333- 100 1.84 145 1.84 94 2.05 143 2.05 90 2.05 139 2.05 39 2.94 35 3.13
38 0.504 0.668 0.512- 156 1.93 160 1.94 163 1.96 146 1.97 141 1.98 137 2.03 36 2.98 40 2.98
39 0.337 0.500 0.214- 104 1.84 149 1.84 90 2.05 139 2.05 37 2.94
40 0.493 0.658 0.632- 217 1.83 137 1.87 167 1.90 150 1.93 156 2.04 38 2.98 33 3.33
41 0.338 0.837 0.583- 118 1.79 167 1.82 153 1.98 108 2.01 114 2.18 163 2.21 43 3.11
42 0.503 1.000 0.273- 123 1.84 154 1.84 136 2.05 165 2.05 132 2.05 161 2.05 44 2.94
43 0.338 0.834 0.457- 163 1.85 114 1.87 157 1.96 112 1.98 159 2.15 110 2.16 45 3.09 41 3.11
14 3.46
44 0.503 1.000 0.392- 127 1.84 158 1.84 157 1.98 128 1.98 132 2.05 161 2.05 42 2.94 46 3.00
45 0.337 0.833 0.333- 116 1.84 161 1.84 110 2.05 159 2.05 106 2.05 155 2.05 47 2.94 43 3.09
46 0.502 0.998 0.513- 153 1.88 157 1.95 162 1.97 131 1.97 128 2.02 124 2.04 48 2.96 44 3.00
47 0.337 0.833 0.214- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.513 0.011 0.632- 124 1.85 222 1.85 135 1.88 166 1.91 153 2.11 46 2.96 49 3.38 25 3.43
65 3.46
49 0.675 0.172 0.584- 134 1.80 183 1.81 169 1.96 124 2.02 179 2.20 130 2.21 51 3.12 48 3.38
72 3.45
50 0.837 0.333 0.273- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.668 0.165 0.458- 130 1.86 179 1.86 128 1.93 173 2.02 126 2.16 175 2.17 53 3.10 49 3.12
52 0.837 0.333 0.392- 191 1.84 174 1.84 173 1.97 192 1.98 177 2.05 196 2.05 54 2.92 50 2.94
53 0.670 0.167 0.333- 177 1.84 132 1.84 175 2.05 126 2.05 171 2.05 122 2.05 55 2.94 51 3.10
54 0.837 0.333 0.510- 173 1.92 192 1.94 178 1.96 169 1.96 195 1.98 188 2.03 52 2.92 56 2.97
55 0.670 0.167 0.214- 181 1.84 136 1.84 171 2.05 122 2.05 53 2.94
56 0.843 0.342 0.630- 188 1.86 223 1.87 199 1.88 182 1.93 169 1.98 54 2.97 9 3.34 57 3.44
57 0.670 0.500 0.583- 199 1.81 150 1.82 185 1.99 140 2.00 146 2.18 195 2.19 59 3.11 56 3.44
58 0.837 0.667 0.273- 203 1.84 186 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.672 0.501 0.458- 195 1.86 146 1.87 189 1.95 144 2.00 191 2.15 142 2.17 61 3.10 57 3.11
60 0.837 0.667 0.392- 207 1.84 190 1.84 208 1.98 189 1.99 193 2.05 212 2.05 58 2.94 62 3.05
61 0.670 0.500 0.333- 193 1.84 148 1.84 191 2.05 142 2.05 187 2.05 138 2.05 63 2.94 59 3.10
62 0.834 0.665 0.515- 185 1.89 211 1.96 194 1.97 189 1.99 204 2.00 208 2.05 64 2.99 60 3.05
63 0.670 0.500 0.214- 197 1.84 152 1.84 187 2.05 138 2.05 61 2.94
64 0.843 0.676 0.635- 224 1.83 215 1.87 204 1.89 198 1.93 185 2.13 62 2.99 17 3.38
65 0.664 0.830 0.586- 166 1.79 215 1.83 156 1.97 201 2.01 162 2.21 211 2.25 67 3.15 72 3.36
48 3.46
66 0.837 1.000 0.273- 171 1.84 202 1.84 213 2.05 184 2.05 209 2.05 180 2.05 68 2.94
67 0.671 0.834 0.459- 211 1.86 162 1.86 205 1.94 160 2.00 207 2.17 158 2.18 69 3.12 65 3.15
68 0.837 1.000 0.392- 175 1.84 206 1.84 176 1.98 205 1.98 209 2.05 180 2.05 66 2.94 70 2.97
69 0.670 0.833 0.333- 209 1.84 164 1.84 207 2.05 158 2.05 203 2.05 154 2.05 71 2.94 67 3.12
70 0.837 0.002 0.512- 172 1.91 176 1.92 179 1.96 210 1.97 205 1.99 201 2.07 68 2.97 72 2.97
71 0.670 0.833 0.214- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.825 0.992 0.632- 225 1.85 201 1.85 183 1.89 214 1.91 172 2.07 70 2.97 65 3.36 49 3.45
17 3.46
73 0.099 0.267 0.572- 8 1.86 1 2.02 6 2.03
74 0.264 0.239 0.273- 2 1.84 31 2.05 29 2.05
75 0.076 0.094 0.273- 18 1.84 7 2.05 5 2.05
76 0.234 0.066 0.573- 25 1.95 22 1.98 24 2.00
77 0.104 0.267 0.453- 3 1.95 4 1.98 6 1.99
78 0.264 0.239 0.392- 4 1.84 29 2.05 27 2.18
79 0.076 0.094 0.392- 20 1.84 5 2.05 3 2.14
80 0.236 0.066 0.452- 22 1.93 20 1.98 27 2.00
81 0.097 0.261 0.333- 5 1.84 4 2.05 2 2.05
82 0.269 0.232 0.513- 27 1.86 6 1.97 25 2.24
83 0.069 0.100 0.511- 3 1.85 22 1.97 1 2.19
84 0.243 0.073 0.333- 29 1.84 20 2.05 18 2.05
85 0.097 0.261 0.214- 7 1.84 2 2.05
86 0.267 0.237 0.633- 25 1.82 8 1.86
87 0.074 0.100 0.631- 1 1.82 24 1.87
88 0.243 0.073 0.214- 31 1.84 18 2.05
89 0.101 0.606 0.572- 16 1.85 9 1.98 14 2.02
90 0.264 0.573 0.273- 10 1.84 39 2.05 37 2.05
91 0.076 0.427 0.273- 2 1.84 15 2.05 13 2.05
92 0.234 0.398 0.574- 6 1.95 33 1.98 8 2.03
93 0.105 0.602 0.452- 11 1.95 12 1.97 14 2.02
94 0.264 0.573 0.392- 12 1.84 37 2.05 35 2.18
95 0.076 0.427 0.392- 4 1.84 13 2.05 11 2.17
96 0.236 0.399 0.453- 6 1.93 4 1.98 35 2.00
97 0.097 0.594 0.333- 13 1.84 12 2.05 10 2.05
98 0.269 0.566 0.513- 35 1.86 14 1.97 33 2.22
99 0.070 0.435 0.512- 11 1.86 6 1.96 9 2.20
100 0.243 0.406 0.333- 37 1.84 4 2.05 2 2.05
101 0.097 0.594 0.214- 15 1.84 10 2.05
102 0.267 0.574 0.633- 33 1.80 16 1.91
103 0.083 0.439 0.629- 9 1.80 8 1.98
104 0.243 0.406 0.214- 39 1.84 2 2.05
105 0.103 0.935 0.571- 24 1.90 17 1.97 22 1.99
106 0.264 0.906 0.273- 18 1.84 47 2.05 45 2.05
107 0.076 0.761 0.273- 10 1.84 23 2.05 21 2.05
108 0.238 0.733 0.573- 14 1.92 41 2.01 16 2.03
109 0.104 0.934 0.453- 22 1.96 20 1.98 19 2.01
110 0.264 0.906 0.392- 20 1.84 45 2.05 43 2.16
111 0.076 0.761 0.392- 12 1.84 21 2.05 19 2.17
112 0.237 0.734 0.452- 14 1.92 43 1.98 12 1.99
113 0.097 0.927 0.333- 21 1.84 20 2.05 18 2.05
114 0.271 0.900 0.511- 43 1.87 22 1.96 41 2.18
115 0.070 0.768 0.512- 19 1.85 14 1.96 17 2.25
116 0.243 0.739 0.333- 45 1.84 12 2.05 10 2.05
117 0.097 0.927 0.214- 23 1.84 18 2.05
118 0.271 0.909 0.629- 41 1.79 24 1.95
119 0.083 0.775 0.630- 17 1.81 16 1.89
120 0.243 0.739 0.214- 47 1.84 10 2.05
121 0.436 0.263 0.574- 32 1.85 25 2.01 30 2.05
122 0.597 0.239 0.273- 26 1.84 55 2.05 53 2.05
123 0.409 0.094 0.273- 42 1.84 31 2.05 29 2.05
124 0.572 0.070 0.574- 48 1.85 49 2.02 46 2.04
125 0.437 0.267 0.452- 27 1.93 28 1.98 30 2.02
126 0.597 0.239 0.392- 28 1.84 53 2.05 51 2.16
127 0.409 0.094 0.392- 44 1.84 29 2.05 27 2.19
128 0.570 0.067 0.452- 51 1.93 44 1.98 46 2.02
129 0.431 0.261 0.333- 29 1.84 28 2.05 26 2.05
130 0.605 0.234 0.512- 51 1.86 30 1.96 49 2.21
131 0.403 0.101 0.513- 27 1.86 46 1.97 25 2.21
132 0.576 0.073 0.333- 53 1.84 44 2.05 42 2.05
133 0.431 0.261 0.214- 31 1.84 26 2.05
134 0.611 0.251 0.629- 49 1.80 32 1.95
135 0.400 0.087 0.633- 25 1.81 48 1.88
136 0.576 0.073 0.214- 55 1.84 42 2.05
137 0.434 0.598 0.573- 40 1.87 33 2.00 38 2.03
138 0.597 0.573 0.273- 34 1.84 63 2.05 61 2.05
139 0.409 0.427 0.273- 26 1.84 39 2.05 37 2.05
140 0.566 0.401 0.572- 30 1.91 57 2.00 32 2.08
141 0.437 0.600 0.453- 35 1.95 38 1.98 36 1.99
142 0.597 0.573 0.392- 36 1.84 61 2.05 59 2.17
143 0.409 0.427 0.392- 28 1.84 37 2.05 35 2.19
144 0.569 0.399 0.453- 30 1.93 28 1.99 59 2.00
145 0.431 0.594 0.333- 37 1.84 36 2.05 34 2.05
146 0.604 0.565 0.512- 59 1.87 38 1.97 57 2.18
147 0.401 0.432 0.513- 35 1.86 30 1.97 33 2.24
148 0.576 0.406 0.333- 61 1.84 28 2.05 26 2.05
149 0.431 0.594 0.214- 39 1.84 34 2.05
150 0.605 0.576 0.631- 57 1.82 40 1.93
151 0.408 0.433 0.634- 33 1.83 32 1.87
152 0.576 0.406 0.214- 63 1.84 26 2.05
153 0.439 0.936 0.571- 46 1.88 41 1.98 48 2.11
154 0.597 0.906 0.273- 42 1.84 71 2.05 69 2.05
155 0.409 0.761 0.273- 34 1.84 47 2.05 45 2.05
156 0.566 0.729 0.573- 38 1.93 65 1.97 40 2.04
157 0.438 0.935 0.453- 46 1.95 43 1.96 44 1.98
158 0.597 0.906 0.392- 44 1.84 69 2.05 67 2.18
159 0.409 0.761 0.392- 36 1.84 45 2.05 43 2.15
160 0.569 0.732 0.453- 38 1.94 36 1.98 67 2.00
161 0.431 0.927 0.333- 45 1.84 44 2.05 42 2.05
162 0.603 0.899 0.512- 67 1.86 46 1.97 65 2.21
163 0.403 0.767 0.511- 43 1.85 38 1.96 41 2.21
164 0.576 0.739 0.333- 69 1.84 36 2.05 34 2.05
165 0.431 0.927 0.214- 47 1.84 42 2.05
166 0.589 0.896 0.632- 65 1.79 48 1.91
167 0.413 0.770 0.630- 41 1.82 40 1.90
168 0.576 0.739 0.214- 71 1.84 34 2.05
169 0.774 0.270 0.572- 49 1.96 54 1.96 56 1.98
170 0.931 0.239 0.273- 50 1.84 7 2.05 5 2.05
171 0.743 0.094 0.273- 66 1.84 55 2.05 53 2.05
172 0.901 0.062 0.571- 70 1.91 1 1.96 72 2.07
173 0.771 0.268 0.452- 54 1.92 52 1.97 51 2.02
174 0.931 0.239 0.392- 52 1.84 5 2.05 3 2.16
175 0.743 0.094 0.392- 68 1.84 53 2.05 51 2.17
176 0.902 0.065 0.453- 70 1.92 68 1.98 3 2.01
177 0.764 0.261 0.333- 53 1.84 52 2.05 50 2.05
178 0.937 0.232 0.511- 3 1.86 54 1.96 1 2.17
179 0.736 0.101 0.512- 51 1.86 70 1.96 49 2.20
180 0.909 0.073 0.333- 5 1.84 68 2.05 66 2.05
181 0.764 0.261 0.214- 55 1.84 50 2.05
182 0.921 0.227 0.629- 1 1.80 56 1.93
183 0.748 0.105 0.632- 49 1.81 72 1.89
184 0.909 0.073 0.214- 7 1.84 66 2.05
185 0.772 0.599 0.572- 62 1.89 57 1.99 64 2.13
186 0.931 0.573 0.273- 58 1.84 15 2.05 13 2.05
187 0.743 0.427 0.273- 50 1.84 63 2.05 61 2.05
188 0.907 0.399 0.572- 56 1.86 9 1.98 54 2.03
189 0.770 0.600 0.453- 59 1.95 60 1.99 62 1.99
190 0.931 0.573 0.392- 60 1.84 13 2.05 11 2.16
191 0.743 0.427 0.392- 52 1.84 61 2.05 59 2.15
192 0.903 0.400 0.452- 54 1.94 52 1.98 11 2.00
193 0.764 0.594 0.333- 61 1.84 60 2.05 58 2.05
194 0.937 0.567 0.512- 11 1.85 62 1.97 9 2.20
195 0.737 0.434 0.512- 59 1.86 54 1.98 57 2.19
196 0.909 0.406 0.333- 13 1.84 52 2.05 50 2.05
197 0.764 0.594 0.214- 63 1.84 58 2.05
198 0.925 0.563 0.631- 9 1.81 64 1.93
199 0.736 0.426 0.631- 57 1.81 56 1.88
200 0.909 0.406 0.214- 15 1.84 50 2.05
201 0.765 0.932 0.574- 72 1.85 65 2.01 70 2.07
202 0.931 0.906 0.273- 66 1.84 23 2.05 21 2.05
203 0.743 0.761 0.273- 58 1.84 71 2.05 69 2.05
204 0.903 0.734 0.575- 64 1.89 17 1.99 62 2.00
205 0.770 0.933 0.452- 67 1.94 68 1.98 70 1.99
206 0.931 0.906 0.392- 68 1.84 21 2.05 19 2.17
207 0.743 0.761 0.392- 60 1.84 69 2.05 67 2.17
208 0.903 0.733 0.452- 19 1.94 60 1.98 62 2.05
209 0.764 0.927 0.333- 69 1.84 68 2.05 66 2.05
210 0.936 0.899 0.512- 19 1.87 70 1.97 17 2.18
211 0.735 0.766 0.512- 67 1.86 62 1.96 65 2.25
212 0.909 0.739 0.333- 21 1.84 60 2.05 58 2.05
213 0.764 0.927 0.214- 71 1.84 66 2.05
214 0.938 0.912 0.632- 17 1.80 72 1.91
215 0.736 0.758 0.633- 65 1.83 64 1.87
216 0.909 0.739 0.214- 23 1.84 58 2.05
217 0.467 0.633 0.703- 40 1.83
218 0.113 0.302 0.700- 242 0.98 8 1.84
219 0.119 0.638 0.701- 243 0.99 16 1.87
220 0.148 0.970 0.704- 244 0.97 24 1.84
221 0.469 0.271 0.698- 245 0.98 32 1.83
222 0.560 0.055 0.697- 246 0.98 48 1.85
223 0.880 0.356 0.702- 247 0.98 56 1.87
224 0.905 0.715 0.697- 248 0.98 64 1.83
225 0.786 0.954 0.700- 249 0.98 72 1.85
226 0.626 0.629 0.746- 241 1.03 231 1.47
227 0.428 0.644 0.806- 230 1.81 228 1.82 229 1.84
228 0.366 0.529 0.817- 233 1.08 232 1.09 234 1.11 227 1.82
229 0.509 0.666 0.864- 235 1.08 236 1.08 237 1.12 227 1.84
230 0.352 0.749 0.796- 239 1.08 240 1.09 238 1.11 227 1.81
231 0.685 0.560 0.776- 250 1.04 252 1.10 251 1.13 226 1.47
232 0.319 0.513 0.782- 228 1.09
233 0.411 0.466 0.824- 228 1.08
234 0.316 0.533 0.852- 228 1.11
235 0.554 0.605 0.873- 229 1.08
236 0.550 0.732 0.857- 229 1.08
237 0.464 0.678 0.900- 229 1.12
238 0.303 0.757 0.831- 230 1.11
239 0.389 0.817 0.790- 230 1.08
240 0.305 0.738 0.761- 230 1.09
241 0.588 0.613 0.711- 226 1.03
242 0.059 0.343 0.711- 218 0.98
243 0.140 0.576 0.717- 219 0.99
244 0.191 0.927 0.723- 220 0.97
245 0.498 0.210 0.709- 221 0.98
246 0.623 0.032 0.710- 222 0.98
247 0.896 0.297 0.722- 223 0.98
248 0.971 0.694 0.706- 224 0.98
249 0.814 0.896 0.716- 225 0.98
250 0.663 0.488 0.773- 231 1.04
251 0.760 0.568 0.759- 231 1.13
252 0.693 0.592 0.817- 231 1.10
LATTYP: Found a simple tetragonal cell.
ALAT = 13.8353400000
C/A-ratio = 1.7901952536
Lattice vectors:
A1 = ( 13.8353400000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 13.8353400000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 24.7679600000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4740.9995
direct lattice vectors reciprocal lattice vectors
13.835340000 0.000000000 0.000000000 0.072278672 0.000000000 0.000000000
0.000000000 13.835340000 0.000000000 0.000000000 0.072278672 0.000000000
0.000000000 0.000000000 24.767960000 0.000000000 0.000000000 0.040374742
length of vectors
13.835340000 13.835340000 24.767960000 0.072278672 0.072278672 0.040374742
position of ions in fractional coordinates (direct lattice)
0.998225020 0.163067790 0.582132850
0.169898770 0.333229470 0.273183640
0.005392350 0.167235600 0.457255220
0.169898770 0.333229470 0.391965730
0.003232100 0.166562800 0.332574690
0.171381440 0.336188410 0.512455950
0.003232100 0.166562800 0.213792600
0.161535660 0.320460930 0.631411720
0.003898150 0.501466950 0.583323470
0.169898770 0.666562800 0.273183640
0.004848680 0.502706160 0.457844810
0.169898770 0.666562800 0.391965730
0.003232100 0.499896140 0.332574690
0.174545670 0.672465750 0.512376790
0.003232100 0.499896140 0.213792600
0.161080960 0.662931150 0.630434670
0.002223040 0.837143990 0.584437360
0.169898770 0.999896140 0.273183640
0.001571450 0.832063040 0.458118230
0.169898770 0.999896140 0.391965730
0.003232100 0.833229470 0.332574690
0.171818080 0.001183860 0.511034220
0.003232100 0.833229470 0.213792600
0.161269610 0.996530420 0.631383580
0.334438790 0.162130900 0.585545290
0.503232100 0.333229470 0.273183640
0.337912790 0.168987690 0.458847880
0.503232100 0.333229470 0.391965730
0.336565430 0.166562800 0.332574690
0.506245960 0.336367490 0.512931090
0.336565430 0.166562800 0.213792600
0.491368060 0.325871430 0.632073450
0.332504750 0.498630700 0.585887650
0.503232100 0.666562800 0.273183640
0.337191570 0.501027960 0.458925540
0.503232100 0.666562800 0.391965730
0.336565430 0.499896140 0.332574690
0.504334170 0.667542020 0.512137920
0.336565430 0.499896140 0.213792600
0.492500450 0.657902540 0.632021410
0.338365180 0.836527620 0.582772260
0.503232100 0.999896140 0.273183640
0.338071080 0.834064060 0.457296170
0.503232100 0.999896140 0.391965730
0.336565430 0.833229470 0.332574690
0.501828230 0.998327080 0.513088600
0.336565430 0.833229470 0.213792600
0.512916400 0.011331110 0.632063390
0.674975270 0.172064340 0.583825660
0.836565430 0.333229470 0.273183640
0.667851090 0.164954950 0.457921590
0.836565430 0.333229470 0.391965730
0.669898770 0.166562800 0.332574690
0.837316560 0.332883710 0.509891230
0.669898770 0.166562800 0.213792600
0.842544320 0.341983000 0.629801200
0.669745710 0.499901540 0.583173160
0.836565430 0.666562800 0.273183640
0.671529230 0.500645290 0.457627970
0.836565430 0.666562800 0.391965730
0.669898770 0.499896140 0.332574690
0.834471610 0.665103140 0.515066050
0.669898770 0.499896140 0.213792600
0.843197280 0.675725240 0.635353250
0.663616630 0.830050850 0.585554330
0.836565430 0.999896140 0.273183640
0.671166260 0.833713450 0.458617890
0.836565430 0.999896140 0.391965730
0.669898770 0.833229470 0.332574690
0.837228020 0.001731600 0.511824630
0.669898770 0.833229470 0.213792600
0.824756830 0.992021120 0.631608900
0.098896850 0.266973080 0.572239570
0.263932100 0.239196140 0.273183640
0.075865430 0.093929470 0.273183640
0.233706800 0.065684560 0.573303490
0.103862330 0.267260820 0.452778570
0.263932100 0.239196140 0.391965730
0.075865430 0.093929470 0.391965730
0.236399610 0.066499070 0.452318560
0.097265430 0.260596140 0.332574690
0.269296980 0.232477480 0.512742980
0.068973900 0.100057770 0.511266570
0.242532100 0.072529470 0.332574690
0.097265430 0.260596140 0.213792600
0.267123650 0.237329410 0.632808770
0.074012840 0.099987220 0.630575070
0.242532100 0.072529470 0.213792600
0.100562210 0.605549160 0.572107910
0.263932100 0.572529470 0.273183640
0.075865430 0.427262800 0.273183640
0.233721020 0.397600410 0.574294820
0.104654360 0.601529600 0.452490080
0.263932100 0.572529470 0.391965730
0.075865430 0.427262800 0.391965730
0.235700360 0.399040500 0.452871290
0.097265430 0.593929470 0.332574690
0.269237860 0.565674180 0.512574120
0.070279440 0.435222170 0.511595390
0.242532100 0.405862800 0.332574690
0.097265430 0.593929470 0.213792600
0.267307620 0.574400200 0.632560520
0.082712330 0.439442220 0.629459670
0.242532100 0.405862800 0.213792600
0.102803140 0.935217540 0.571214240
0.263932100 0.905862800 0.273183640
0.075865430 0.760596140 0.273183640
0.237525820 0.733049750 0.572676230
0.103961340 0.934413790 0.452536520
0.263932100 0.905862800 0.391965730
0.075865430 0.760596140 0.391965730
0.236827050 0.733658050 0.452247150
0.097265430 0.927262800 0.332574690
0.271484190 0.900166740 0.511448390
0.070330400 0.768303540 0.511559580
0.242532100 0.739196140 0.332574690
0.097265430 0.927262800 0.213792600
0.271295510 0.908805490 0.629399690
0.082748370 0.774695530 0.630496260
0.242532100 0.739196140 0.213792600
0.436418790 0.263249640 0.573503100
0.597265430 0.239196140 0.273183640
0.409198770 0.093929470 0.273183640
0.572060250 0.069706530 0.573733400
0.436750570 0.267179620 0.452475810
0.597265430 0.239196140 0.391965730
0.409198770 0.093929470 0.391965730
0.569939560 0.066642730 0.452024710
0.430598770 0.260596140 0.332574690
0.604850790 0.234228200 0.511790770
0.402823170 0.100724760 0.512524930
0.575865430 0.072529470 0.332574690
0.430598770 0.260596140 0.213792600
0.610578870 0.251153830 0.628713080
0.399788340 0.087042750 0.632882120
0.575865430 0.072529470 0.213792600
0.434251220 0.598019780 0.572506330
0.597265430 0.572529470 0.273183640
0.409198770 0.427262800 0.273183640
0.566120670 0.400532960 0.572409380
0.436744100 0.599654080 0.452502690
0.597265430 0.572529470 0.391965730
0.409198770 0.427262800 0.391965730
0.568975690 0.399360620 0.452952880
0.430598770 0.593929470 0.332574690
0.603651050 0.565142230 0.512003400
0.400950370 0.432348290 0.512629770
0.575865430 0.405862800 0.332574690
0.430598770 0.593929470 0.213792600
0.605492880 0.575586140 0.631464600
0.408386750 0.432828550 0.633667750
0.575865430 0.405862800 0.213792600
0.439331220 0.935741010 0.570665230
0.597265430 0.905862800 0.273183640
0.409198770 0.760596140 0.273183640
0.566175880 0.729122870 0.573067470
0.437762200 0.934531230 0.452806060
0.597265430 0.905862800 0.391965730
0.409198770 0.760596140 0.391965730
0.569041920 0.731865420 0.452865270
0.430598770 0.927262800 0.332574690
0.603461450 0.898774700 0.512339340
0.403187610 0.766868220 0.510935950
0.575865430 0.739196140 0.332574690
0.430598770 0.927262800 0.213792600
0.589464840 0.896140370 0.632106380
0.413393330 0.769971130 0.630045890
0.575865430 0.739196140 0.213792600
0.774283530 0.270413940 0.571749360
0.930598770 0.239196140 0.273183640
0.742532100 0.093929470 0.273183640
0.900807690 0.062261070 0.571357010
0.771056090 0.267631720 0.452447180
0.930598770 0.239196140 0.391965730
0.742532100 0.093929470 0.391965730
0.902078270 0.065028730 0.452885320
0.763932100 0.260596140 0.332574690
0.936648490 0.231745820 0.511074480
0.736326690 0.101117380 0.511888560
0.909198770 0.072529470 0.332574690
0.763932100 0.260596140 0.213792600
0.921435500 0.226517000 0.628631270
0.747797340 0.105021980 0.631736900
0.909198770 0.072529470 0.213792600
0.772183430 0.599337090 0.572223630
0.930598770 0.572529470 0.273183640
0.742532100 0.427262800 0.273183640
0.906965390 0.398526540 0.572035250
0.770429610 0.600449040 0.452820420
0.930598770 0.572529470 0.391965730
0.742532100 0.427262800 0.391965730
0.903421670 0.399958510 0.452037300
0.763932100 0.593929470 0.332574690
0.937498990 0.567392870 0.511508420
0.736653100 0.434075250 0.511810230
0.909198770 0.405862800 0.332574690
0.763932100 0.593929470 0.213792600
0.925034930 0.563054310 0.630640550
0.735950600 0.426224830 0.630889830
0.909198770 0.405862800 0.213792600
0.764929780 0.932032830 0.573817930
0.930598770 0.905862800 0.273183640
0.742532100 0.760596140 0.273183640
0.903470500 0.733764310 0.574814520
0.769693230 0.933065460 0.452167870
0.930598770 0.905862800 0.391965730
0.742532100 0.760596140 0.391965730
0.902733320 0.733078440 0.452272390
0.763932100 0.927262800 0.332574690
0.935614930 0.898502970 0.512355110
0.735174060 0.765649220 0.512465920
0.909198770 0.739196140 0.332574690
0.763932100 0.927262800 0.213792600
0.937818860 0.912371990 0.631541660
0.736266810 0.758110690 0.632571860
0.909198770 0.739196140 0.213792600
0.466648820 0.633436230 0.703305620
0.112952550 0.302483260 0.699854540
0.119255640 0.638197390 0.701054330
0.147514970 0.970499310 0.703957540
0.469304900 0.271232060 0.698286670
0.560400210 0.055347290 0.697374830
0.880064620 0.355766430 0.701929000
0.904727300 0.715341740 0.696937670
0.786184270 0.953814470 0.699729990
0.626324730 0.629120520 0.745516900
0.427507640 0.643909200 0.806306360
0.365554410 0.529000050 0.816757740
0.508998920 0.665982980 0.863628110
0.351924720 0.748804330 0.795577190
0.685117160 0.560000810 0.776365170
0.319495910 0.513453590 0.782196270
0.410685600 0.466329360 0.823665610
0.316405670 0.532736680 0.852243680
0.554373330 0.604876550 0.872766370
0.549554100 0.731628540 0.857252980
0.463707630 0.677533460 0.900353430
0.302570760 0.757256540 0.830738500
0.389240840 0.816570080 0.789987050
0.305091110 0.737886920 0.760707760
0.587967260 0.612849280 0.710882950
0.058693450 0.343373700 0.711432690
0.139551920 0.575753500 0.716531770
0.191321140 0.927487420 0.722970090
0.498354190 0.209518890 0.709122150
0.623308850 0.032055360 0.709986840
0.896458690 0.296756030 0.721784130
0.970526130 0.693727720 0.706125240
0.814330500 0.895767240 0.715723030
0.662955870 0.488317300 0.772793620
0.760369030 0.567682890 0.759201430
0.692578020 0.592266240 0.816784140
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.072278672 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.072278672 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.040374742 0.000000000 0.000000000 1.000000000
Length of vectors
0.072278672 0.072278672 0.040374742
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 1098
number of dos NEDOS = 301 number of ions NIONS = 252
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 617400
max r-space proj IRMAX = 1485 max aug-charges IRDMAX= 5255
dimension x,y,z NGX = 70 NGY = 70 NGZ = 126
dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 252
support grid NGXF= 140 NGYF= 140 NGZF= 252
ions per type = 72 154 1 4 21
NGX,Y,Z is equivalent to a cutoff of 8.41, 8.41, 8.46 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.82, 16.82, 16.91 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 22.56 22.56 40.39*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.437E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 47.88 16.00 28.09 12.01 1.00
Ionic Valenz
ZVAL = 12.00 6.00 4.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.73 1.11 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 1829.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.23E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.81 126.96
Fermi-wavevector in a.u.,A,eV,Ry = 1.191762 2.252103 19.324300 1.420296
Thomas-Fermi vector in A = 2.327816
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 183
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4741.00
direct lattice vectors reciprocal lattice vectors
13.835340000 0.000000000 0.000000000 0.072278672 0.000000000 0.000000000
0.000000000 13.835340000 0.000000000 0.000000000 0.072278672 0.000000000
0.000000000 0.000000000 24.767960000 0.000000000 0.000000000 0.040374742
length of vectors
13.835340000 13.835340000 24.767960000 0.072278672 0.072278672 0.040374742
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.99822502 0.16306779 0.58213285
0.16989877 0.33322947 0.27318364
0.00539235 0.16723560 0.45725522
0.16989877 0.33322947 0.39196573
0.00323210 0.16656280 0.33257469
0.17138144 0.33618841 0.51245595
0.00323210 0.16656280 0.21379260
0.16153566 0.32046093 0.63141172
0.00389815 0.50146695 0.58332347
0.16989877 0.66656280 0.27318364
0.00484868 0.50270616 0.45784481
0.16989877 0.66656280 0.39196573
0.00323210 0.49989614 0.33257469
0.17454567 0.67246575 0.51237679
0.00323210 0.49989614 0.21379260
0.16108096 0.66293115 0.63043467
0.00222304 0.83714399 0.58443736
0.16989877 0.99989614 0.27318364
0.00157145 0.83206304 0.45811823
0.16989877 0.99989614 0.39196573
0.00323210 0.83322947 0.33257469
0.17181808 0.00118386 0.51103422
0.00323210 0.83322947 0.21379260
0.16126961 0.99653042 0.63138358
0.33443879 0.16213090 0.58554529
0.50323210 0.33322947 0.27318364
0.33791279 0.16898769 0.45884788
0.50323210 0.33322947 0.39196573
0.33656543 0.16656280 0.33257469
0.50624596 0.33636749 0.51293109
0.33656543 0.16656280 0.21379260
0.49136806 0.32587143 0.63207345
0.33250475 0.49863070 0.58588765
0.50323210 0.66656280 0.27318364
0.33719157 0.50102796 0.45892554
0.50323210 0.66656280 0.39196573
0.33656543 0.49989614 0.33257469
0.50433417 0.66754202 0.51213792
0.33656543 0.49989614 0.21379260
0.49250045 0.65790254 0.63202141
0.33836518 0.83652762 0.58277226
0.50323210 0.99989614 0.27318364
0.33807108 0.83406406 0.45729617
0.50323210 0.99989614 0.39196573
0.33656543 0.83322947 0.33257469
0.50182823 0.99832708 0.51308860
0.33656543 0.83322947 0.21379260
0.51291640 0.01133111 0.63206339
0.67497527 0.17206434 0.58382566
0.83656543 0.33322947 0.27318364
0.66785109 0.16495495 0.45792159
0.83656543 0.33322947 0.39196573
0.66989877 0.16656280 0.33257469
0.83731656 0.33288371 0.50989123
0.66989877 0.16656280 0.21379260
0.84254432 0.34198300 0.62980120
0.66974571 0.49990154 0.58317316
0.83656543 0.66656280 0.27318364
0.67152923 0.50064529 0.45762797
0.83656543 0.66656280 0.39196573
0.66989877 0.49989614 0.33257469
0.83447161 0.66510314 0.51506605
0.66989877 0.49989614 0.21379260
0.84319728 0.67572524 0.63535325
0.66361663 0.83005085 0.58555433
0.83656543 0.99989614 0.27318364
0.67116626 0.83371345 0.45861789
0.83656543 0.99989614 0.39196573
0.66989877 0.83322947 0.33257469
0.83722802 0.00173160 0.51182463
0.66989877 0.83322947 0.21379260
0.82475683 0.99202112 0.63160890
0.09889685 0.26697308 0.57223957
0.26393210 0.23919614 0.27318364
0.07586543 0.09392947 0.27318364
0.23370680 0.06568456 0.57330349
0.10386233 0.26726082 0.45277857
0.26393210 0.23919614 0.39196573
0.07586543 0.09392947 0.39196573
0.23639961 0.06649907 0.45231856
0.09726543 0.26059614 0.33257469
0.26929698 0.23247748 0.51274298
0.06897390 0.10005777 0.51126657
0.24253210 0.07252947 0.33257469
0.09726543 0.26059614 0.21379260
0.26712365 0.23732941 0.63280877
0.07401284 0.09998722 0.63057507
0.24253210 0.07252947 0.21379260
0.10056221 0.60554916 0.57210791
0.26393210 0.57252947 0.27318364
0.07586543 0.42726280 0.27318364
0.23372102 0.39760041 0.57429482
0.10465436 0.60152960 0.45249008
0.26393210 0.57252947 0.39196573
0.07586543 0.42726280 0.39196573
0.23570036 0.39904050 0.45287129
0.09726543 0.59392947 0.33257469
0.26923786 0.56567418 0.51257412
0.07027944 0.43522217 0.51159539
0.24253210 0.40586280 0.33257469
0.09726543 0.59392947 0.21379260
0.26730762 0.57440020 0.63256052
0.08271233 0.43944222 0.62945967
0.24253210 0.40586280 0.21379260
0.10280314 0.93521754 0.57121424
0.26393210 0.90586280 0.27318364
0.07586543 0.76059614 0.27318364
0.23752582 0.73304975 0.57267623
0.10396134 0.93441379 0.45253652
0.26393210 0.90586280 0.39196573
0.07586543 0.76059614 0.39196573
0.23682705 0.73365805 0.45224715
0.09726543 0.92726280 0.33257469
0.27148419 0.90016674 0.51144839
0.07033040 0.76830354 0.51155958
0.24253210 0.73919614 0.33257469
0.09726543 0.92726280 0.21379260
0.27129551 0.90880549 0.62939969
0.08274837 0.77469553 0.63049626
0.24253210 0.73919614 0.21379260
0.43641879 0.26324964 0.57350310
0.59726543 0.23919614 0.27318364
0.40919877 0.09392947 0.27318364
0.57206025 0.06970653 0.57373340
0.43675057 0.26717962 0.45247581
0.59726543 0.23919614 0.39196573
0.40919877 0.09392947 0.39196573
0.56993956 0.06664273 0.45202471
0.43059877 0.26059614 0.33257469
0.60485079 0.23422820 0.51179077
0.40282317 0.10072476 0.51252493
0.57586543 0.07252947 0.33257469
0.43059877 0.26059614 0.21379260
0.61057887 0.25115383 0.62871308
0.39978834 0.08704275 0.63288212
0.57586543 0.07252947 0.21379260
0.43425122 0.59801978 0.57250633
0.59726543 0.57252947 0.27318364
0.40919877 0.42726280 0.27318364
0.56612067 0.40053296 0.57240938
0.43674410 0.59965408 0.45250269
0.59726543 0.57252947 0.39196573
0.40919877 0.42726280 0.39196573
0.56897569 0.39936062 0.45295288
0.43059877 0.59392947 0.33257469
0.60365105 0.56514223 0.51200340
0.40095037 0.43234829 0.51262977
0.57586543 0.40586280 0.33257469
0.43059877 0.59392947 0.21379260
0.60549288 0.57558614 0.63146460
0.40838675 0.43282855 0.63366775
0.57586543 0.40586280 0.21379260
0.43933122 0.93574101 0.57066523
0.59726543 0.90586280 0.27318364
0.40919877 0.76059614 0.27318364
0.56617588 0.72912287 0.57306747
0.43776220 0.93453123 0.45280606
0.59726543 0.90586280 0.39196573
0.40919877 0.76059614 0.39196573
0.56904192 0.73186542 0.45286527
0.43059877 0.92726280 0.33257469
0.60346145 0.89877470 0.51233934
0.40318761 0.76686822 0.51093595
0.57586543 0.73919614 0.33257469
0.43059877 0.92726280 0.21379260
0.58946484 0.89614037 0.63210638
0.41339333 0.76997113 0.63004589
0.57586543 0.73919614 0.21379260
0.77428353 0.27041394 0.57174936
0.93059877 0.23919614 0.27318364
0.74253210 0.09392947 0.27318364
0.90080769 0.06226107 0.57135701
0.77105609 0.26763172 0.45244718
0.93059877 0.23919614 0.39196573
0.74253210 0.09392947 0.39196573
0.90207827 0.06502873 0.45288532
0.76393210 0.26059614 0.33257469
0.93664849 0.23174582 0.51107448
0.73632669 0.10111738 0.51188856
0.90919877 0.07252947 0.33257469
0.76393210 0.26059614 0.21379260
0.92143550 0.22651700 0.62863127
0.74779734 0.10502198 0.63173690
0.90919877 0.07252947 0.21379260
0.77218343 0.59933709 0.57222363
0.93059877 0.57252947 0.27318364
0.74253210 0.42726280 0.27318364
0.90696539 0.39852654 0.57203525
0.77042961 0.60044904 0.45282042
0.93059877 0.57252947 0.39196573
0.74253210 0.42726280 0.39196573
0.90342167 0.39995851 0.45203730
0.76393210 0.59392947 0.33257469
0.93749899 0.56739287 0.51150842
0.73665310 0.43407525 0.51181023
0.90919877 0.40586280 0.33257469
0.76393210 0.59392947 0.21379260
0.92503493 0.56305431 0.63064055
0.73595060 0.42622483 0.63088983
0.90919877 0.40586280 0.21379260
0.76492978 0.93203283 0.57381793
0.93059877 0.90586280 0.27318364
0.74253210 0.76059614 0.27318364
0.90347050 0.73376431 0.57481452
0.76969323 0.93306546 0.45216787
0.93059877 0.90586280 0.39196573
0.74253210 0.76059614 0.39196573
0.90273332 0.73307844 0.45227239
0.76393210 0.92726280 0.33257469
0.93561493 0.89850297 0.51235511
0.73517406 0.76564922 0.51246592
0.90919877 0.73919614 0.33257469
0.76393210 0.92726280 0.21379260
0.93781886 0.91237199 0.63154166
0.73626681 0.75811069 0.63257186
0.90919877 0.73919614 0.21379260
0.46664882 0.63343623 0.70330562
0.11295255 0.30248326 0.69985454
0.11925564 0.63819739 0.70105433
0.14751497 0.97049931 0.70395754
0.46930490 0.27123206 0.69828667
0.56040021 0.05534729 0.69737483
0.88006462 0.35576643 0.70192900
0.90472730 0.71534174 0.69693767
0.78618427 0.95381447 0.69972999
0.62632473 0.62912052 0.74551690
0.42750764 0.64390920 0.80630636
0.36555441 0.52900005 0.81675774
0.50899892 0.66598298 0.86362811
0.35192472 0.74880433 0.79557719
0.68511716 0.56000081 0.77636517
0.31949591 0.51345359 0.78219627
0.41068560 0.46632936 0.82366561
0.31640567 0.53273668 0.85224368
0.55437333 0.60487655 0.87276637
0.54955410 0.73162854 0.85725298
0.46370763 0.67753346 0.90035343
0.30257076 0.75725654 0.83073850
0.38924084 0.81657008 0.78998705
0.30509111 0.73788692 0.76070776
0.58796726 0.61284928 0.71088295
0.05869345 0.34337370 0.71143269
0.13955192 0.57575350 0.71653177
0.19132114 0.92748742 0.72297009
0.49835419 0.20951889 0.70912215
0.62330885 0.03205536 0.70998684
0.89645869 0.29675603 0.72178413
0.97052613 0.69372772 0.70612524
0.81433050 0.89576724 0.71572303
0.66295587 0.48831730 0.77279362
0.76036903 0.56768289 0.75920143
0.69257802 0.59226624 0.81678414
position of ions in cartesian coordinates (Angst):
13.81078255 2.25609832 14.41824314
2.35060725 4.61034302 6.76620147
0.07460500 2.31376139 11.32527900
2.35060725 4.61034302 9.70819152
0.04471720 2.30445297 8.23719662
2.37112049 4.65128096 12.69248847
0.04471720 2.30445297 5.29520657
2.23490078 4.43368592 15.63878022
0.05393223 6.93796575 14.44773237
2.35060725 9.22212297 6.76620147
0.06708314 6.95511064 11.33988194
2.35060725 9.22212297 9.70819152
0.04471720 6.91623306 8.23719662
2.41489869 9.30379229 12.69052784
0.04471720 6.91623306 5.29520657
2.22860985 9.17187786 15.61458069
0.03075651 11.58217173 14.47532115
2.35060725 13.83390306 6.76620147
0.02174155 11.51187506 11.34665400
2.35060725 13.83390306 9.70819152
0.04471720 11.52801302 8.23719662
2.37716155 0.01637911 12.65727512
0.04471720 11.52801302 5.29520657
2.23121989 13.78733718 15.63808325
4.62707437 2.24313613 14.50276232
6.96238720 4.61034302 6.76620147
4.67513834 2.33800215 11.36472594
6.96238720 4.61034302 9.70819152
4.65649716 2.30445297 8.23719662
7.00408498 4.65375859 12.70425672
4.65649716 2.30445297 5.29520657
6.79824418 4.50854203 15.65516993
4.60031627 6.89872527 14.51124188
6.96238720 9.22212297 6.76620147
4.66516002 6.93189218 11.36664942
6.96238720 9.22212297 9.70819152
4.65649716 6.91623306 8.23719662
6.97763472 9.23567081 12.68461152
4.65649716 6.91623306 5.29520657
6.81391118 9.10230533 15.65388100
4.68139731 11.57364404 14.43408002
6.96238720 13.83390306 6.76620147
4.67732834 11.53955985 11.32629325
6.96238720 13.83390306 9.70819152
4.65649716 11.52801302 8.23719662
6.94296418 13.81219458 12.70815792
4.65649716 11.52801302 5.29520657
7.09637279 0.15676976 15.65492076
9.33851235 2.38056865 14.46017059
11.57416716 4.61034302 6.76620147
9.23994690 2.28220782 11.34178362
11.57416716 4.61034302 9.70819152
9.26827725 2.30445297 8.23719662
11.58455930 4.60555931 12.62896559
9.26827725 2.30445297 5.29520657
11.65688713 4.73145108 15.59889093
9.26615961 6.91630777 14.44400950
11.57416716 9.22212297 6.76620147
9.29083522 6.92659781 11.33451126
11.57416716 9.22212297 9.70819152
9.26827725 6.91623306 8.23719662
11.54519844 9.20192808 12.75713532
9.26827725 6.91623306 5.29520657
11.66592106 9.34888844 15.73640388
9.18136171 11.48403573 14.50298622
11.57416716 13.83390306 6.76620147
9.28581340 11.53470904 11.35902955
11.57416716 13.83390306 9.70819152
9.26827725 11.52801302 8.23719662
11.58333431 0.02395727 12.67685196
9.26827725 11.52801302 5.29520657
11.41079116 13.72494948 15.64366397
1.36827154 3.69366333 14.17320678
3.65159034 3.30935992 6.76620147
1.04962402 1.29954615 6.76620147
3.23341304 0.90876822 14.19955791
1.43697065 3.69764431 11.21440151
3.65159034 3.30935992 9.70819152
1.04962402 1.29954615 9.70819152
3.27066898 0.92003724 11.20300800
1.34570029 3.60543620 8.23719662
3.72581528 3.21640498 12.69959762
0.95427736 1.38433327 12.66302996
3.35551406 1.00346988 8.23719662
1.34570029 3.60543620 5.29520657
3.69574652 3.28353308 15.67338230
1.02399281 1.38335718 15.61805811
3.35551406 1.00346988 5.29520657
1.39131237 8.37797852 14.16994583
3.65159034 7.92113988 6.76620147
1.04962402 5.91132611 6.76620147
3.23360978 5.50093686 14.22411113
1.44792865 8.32236654 11.20725620
3.65159034 7.92113988 9.70819152
1.04962402 5.91132611 9.70819152
3.26099462 5.52086099 11.21669800
1.34570029 8.21721615 8.23719662
3.72499733 7.82629461 12.69541530
0.97233995 6.02144670 12.67117416
3.35551406 5.61524983 8.23719662
1.34570029 8.21721615 5.29520657
3.69829181 7.94702206 15.66723366
1.14435321 6.07983252 15.59043193
3.35551406 5.61524983 5.29520657
1.42231639 12.93905264 14.14781145
3.65159034 12.53291983 6.76620147
1.04962402 10.52310620 6.76620147
3.28625048 10.14199253 14.18402196
1.43834049 12.92793249 11.20840643
3.65159034 12.53291983 9.70819152
1.04962402 10.52310620 9.70819152
3.27658276 10.15040857 11.20123932
1.34570029 12.82899611 8.23719662
3.75607607 12.45411290 12.66753327
0.97304500 10.62974070 12.67028722
3.35551406 10.22702992 8.23719662
1.34570029 12.82899611 5.29520657
3.75346562 12.57363295 15.58894635
1.14485183 10.71817605 15.61610615
3.35551406 10.22702992 5.29520657
6.03800234 3.64214827 14.20450184
8.26337029 3.30935992 6.76620147
5.66140411 1.29954615 6.76620147
7.91464806 0.96441354 14.21020590
6.04259263 3.69652088 11.20690276
8.26337029 3.30935992 9.70819152
5.66140411 1.29954615 9.70819152
7.88530759 0.92202483 11.19572994
5.95748039 3.60543620 8.23719662
8.36831633 3.24062678 12.67601332
5.57319552 1.39356130 12.69419697
7.96729402 1.00346988 8.23719662
5.95748039 3.60543620 5.29520657
8.44756626 3.47479863 15.57194042
5.53120761 1.20426604 15.67519903
7.96729402 1.00346988 5.29520657
6.00801327 8.27380698 14.17981388
8.26337029 7.92113988 6.76620147
5.66140411 5.91132611 6.76620147
7.83247195 5.54150968 14.17741263
6.04250312 8.29641808 11.20756853
8.26337029 7.92113988 9.70819152
5.66140411 5.91132611 9.70819152
7.87197212 5.52528996 11.21871881
5.95748039 8.21721615 8.23719662
8.35171752 7.81893490 12.68127973
5.54728469 5.98168559 12.69679364
7.96729402 5.61524983 8.23719662
5.95748039 8.21721615 5.29520657
8.37719986 7.96342995 15.64008995
5.65016954 5.98833015 15.69465749
7.96729402 5.61524983 5.29520657
6.07829680 12.94629503 14.13421359
8.26337029 12.53291983 6.76620147
5.66140411 10.52310620 6.76620147
7.83323580 10.08766281 14.19371217
6.05658888 12.92955731 11.21508238
8.26337029 12.53291983 9.70819152
5.66140411 10.52310620 9.70819152
7.87288844 10.12560692 11.21654889
5.95748039 12.82899611 8.23719662
8.34909434 12.43485356 12.68960028
5.57823767 10.60988256 12.65484117
7.96729402 10.22702992 8.23719662
5.95748039 12.82899611 5.29520657
8.15544648 12.39840671 15.65598554
5.71943727 10.65281237 15.60495140
7.96729402 10.22702992 5.29520657
10.71247589 3.74126880 14.16106528
12.87515039 3.30935992 6.76620147
10.27318406 1.29954615 6.76620147
12.46298067 0.86140307 14.15134757
10.66782316 3.70277584 11.20619366
12.87515039 3.30935992 9.70819152
10.27318406 1.29954615 9.70819152
12.48055957 0.89969459 11.21704549
10.56926034 3.60543620 8.23719662
12.95885032 3.20628221 12.65827228
10.18733011 1.39899333 12.67843538
12.57907411 1.00346988 8.23719662
10.56926034 3.60543620 5.29520657
12.74837343 3.13393971 15.56991415
10.34603045 1.45301480 15.64683427
12.57907411 1.00346988 5.29520657
10.68342030 8.29203241 14.17281198
12.87515039 7.92113988 6.76620147
10.27318406 5.91132611 6.76620147
12.54817454 5.51375018 14.16814619
10.65915560 8.30741662 11.21543805
12.87515039 7.92113988 9.70819152
10.27318406 5.91132611 9.70819152
12.49914597 5.53356197 11.19604176
10.56926034 8.21721615 8.23719662
12.97061728 7.85007327 12.66902009
10.19184610 6.00557867 12.67649530
12.57907411 5.61524983 8.23719662
10.56926034 8.21721615 5.29520657
12.79817277 7.79004782 15.61967992
10.18212677 5.89696544 15.62585407
12.57907411 5.61524983 5.29520657
10.58306358 12.89499109 14.21229954
12.87515039 12.53291983 6.76620147
10.27318406 10.52310620 6.76620147
12.49982155 10.15187871 14.23698304
10.64896753 12.90927788 11.19927572
12.87515039 12.53291983 9.70819152
10.27318406 10.52310620 9.70819152
12.48962241 10.14238946 11.20186446
10.56926034 12.82899611 8.23719662
12.94455067 12.43109408 12.68999087
10.17138308 10.59301728 12.69273541
12.57907411 10.22702992 8.23719662
10.56926034 12.82899611 5.29520657
12.97504279 12.62297669 15.64199857
10.18650165 10.48871915 15.66751453
12.57907411 10.22702992 5.29520657
6.45624509 8.76380561 17.41944546
1.56273693 4.18495875 17.33396925
1.64994233 8.82967788 17.36368560
2.04091977 13.42718792 17.43559219
6.49299286 3.75258777 17.29513631
7.75332744 0.76574858 17.27255189
12.17599324 4.92214952 17.38534939
12.51720980 9.89699619 17.26172433
10.87712668 13.19634749 17.33088440
8.66541559 8.70409630 18.46493276
5.91471355 8.90870271 19.97056367
5.05756955 7.31889555 20.22942303
7.04217312 9.21410096 21.39030648
4.86899816 10.35996250 19.70482402
9.47882885 7.74780161 19.22898148
4.42033454 7.10380499 19.37340593
5.68197491 6.45182525 20.40051688
4.37758002 7.37059310 21.10833738
7.66994351 8.36867273 21.61664254
7.60326782 10.12232960 21.23240752
6.41555272 9.37390578 22.29991774
4.18616934 10.47690170 20.57569794
5.38527936 11.29752469 19.56636765
4.22103924 10.20891642 18.84117937
8.13472695 8.47897816 17.60712047
0.81204384 4.75069189 17.62073641
1.93074826 7.96574543 17.74703022
2.64699302 12.83210380 17.90649427
6.89489966 2.89876508 17.56350905
8.62368986 0.44349680 17.58492565
12.40281077 4.10572057 17.87712046
13.42755899 9.59795887 17.48928170
11.26653934 12.39324433 17.72699938
9.17221987 6.75603587 19.14052147
10.51996406 7.85408580 18.80387065
9.58205238 8.19420480 20.23007691
--------------------------------------------------------------------------------------------------------
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 808389. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 37282. kBytes
fftplans : 58450. kBytes
grid : 158269. kBytes
one-center: 3919. kBytes
wavefun : 520469. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 45 NGY = 45 NGZ = 81
(NGX =140 NGY =140 NGZ =252)
gives a total of 164025 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1829.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1413
Maximum index for augmentation-charges 1772 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.106
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.2517294E+05 (-0.8052515E+05)
number of electron 1829.0000000 magnetization
augmentation part 1829.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -781500.13830426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.38119648
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = -0.04555838
eigenvalues EBANDS = -5764.95552305
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25172.93730913 eV
energy without entropy = 25172.98286751 energy(sigma->0) = 25172.95249526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2529
total energy-change (2. order) :-0.2290408E+05 (-0.2182367E+05)
number of electron 1829.0000000 magnetization
augmentation part 1829.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -781500.13830426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.38119648
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = -0.01240508
eigenvalues EBANDS = -28669.07250768
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2268.85347780 eV
energy without entropy = 2268.86588288 energy(sigma->0) = 2268.85761283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2637
total energy-change (2. order) :-0.4480626E+04 (-0.4430500E+04)
number of electron 1829.0000000 magnetization
augmentation part 1829.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -781500.13830426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.38119648
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.18123169
eigenvalues EBANDS = -33149.89192547
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2211.77230322 eV
energy without entropy = -2211.95353491 energy(sigma->0) = -2211.83271379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) :-0.4387992E+03 (-0.4377434E+03)
number of electron 1829.0000000 magnetization
augmentation part 1829.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -781500.13830426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.38119648
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.30690838
eigenvalues EBANDS = -33588.81682334
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2650.57152440 eV
energy without entropy = -2650.87843278 energy(sigma->0) = -2650.67382720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3627
total energy-change (2. order) :-0.6051613E+02 (-0.6049993E+02)
number of electron 1829.0001580 magnetization
augmentation part 367.2414842 magnetization
Broyden mixing:
rms(total) = 0.19219E+02 rms(broyden)= 0.19214E+02
rms(prec ) = 0.20065E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -781500.13830426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.38119648
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.30818392
eigenvalues EBANDS = -33649.33422918
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2711.08765470 eV
energy without entropy = -2711.39583862 energy(sigma->0) = -2711.19038267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3123
total energy-change (2. order) : 0.5856280E+03 (-0.4760865E+03)
number of electron 1829.0000848 magnetization
augmentation part 383.6001086 magnetization
Broyden mixing:
rms(total) = 0.94422E+01 rms(broyden)= 0.94299E+01
rms(prec ) = 0.10041E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7473
0.7473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -782194.92824311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8878.39728816
PAW double counting = 167517.40429474 -166636.43237521
entropy T*S EENTRO = -0.23207736
eigenvalues EBANDS = -32182.11816354
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2125.45969307 eV
energy without entropy = -2125.22761571 energy(sigma->0) = -2125.38233395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3204
total energy-change (2. order) : 0.2228015E+02 (-0.1342814E+03)
number of electron 1829.0001097 magnetization
augmentation part 353.1561744 magnetization
Broyden mixing:
rms(total) = 0.51612E+01 rms(broyden)= 0.51584E+01
rms(prec ) = 0.55241E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0445
1.4712 0.6178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -782345.59397158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8857.97575061
PAW double counting = 177947.15312228 -177028.76132737
entropy T*S EENTRO = -0.02534350
eigenvalues EBANDS = -32026.37735603
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2103.17954235 eV
energy without entropy = -2103.15419885 energy(sigma->0) = -2103.17109452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3285
total energy-change (2. order) : 0.2992123E+02 (-0.1893549E+02)
number of electron 1829.0001123 magnetization
augmentation part 356.2432329 magnetization
Broyden mixing:
rms(total) = 0.38887E+01 rms(broyden)= 0.38863E+01
rms(prec ) = 0.42940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8980
1.5623 0.5659 0.5659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -782539.95992334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8850.81628798
PAW double counting = 190584.49548803 -189579.68150305
entropy T*S EENTRO = 0.07776525
eigenvalues EBANDS = -31881.45600806
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2073.25830994 eV
energy without entropy = -2073.33607519 energy(sigma->0) = -2073.28423169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3285
total energy-change (2. order) : 0.2009053E+01 (-0.3423146E+02)
number of electron 1829.0001098 magnetization
augmentation part 353.5270057 magnetization
Broyden mixing:
rms(total) = 0.22594E+01 rms(broyden)= 0.22562E+01
rms(prec ) = 0.24247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9712
1.9995 0.9104 0.4875 0.4875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -782917.28547780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8851.31713780
PAW double counting = 195524.86709358 -194473.75606718
entropy T*S EENTRO = -0.05671429
eigenvalues EBANDS = -31548.78481196
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2071.24925661 eV
energy without entropy = -2071.19254232 energy(sigma->0) = -2071.23035185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3204
total energy-change (2. order) : 0.2049596E+01 (-0.5968343E+01)
number of electron 1829.0001036 magnetization
augmentation part 354.6870742 magnetization
Broyden mixing:
rms(total) = 0.22824E+01 rms(broyden)= 0.22809E+01
rms(prec ) = 0.24667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9024
2.1370 0.9695 0.4874 0.4874 0.4306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783034.87287298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8855.98807120
PAW double counting = 202352.19940749 -201192.22262267
entropy T*S EENTRO = -0.07220418
eigenvalues EBANDS = -31542.66902301
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2069.19966091 eV
energy without entropy = -2069.12745673 energy(sigma->0) = -2069.17559285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3186
total energy-change (2. order) : 0.4406418E+01 (-0.2636565E+01)
number of electron 1829.0001074 magnetization
augmentation part 352.4477710 magnetization
Broyden mixing:
rms(total) = 0.13277E+01 rms(broyden)= 0.13252E+01
rms(prec ) = 0.15105E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8660
2.1548 1.0256 0.6030 0.6030 0.4541 0.3554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783195.75723729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8858.14294827
PAW double counting = 203868.27739588 -202663.95661724
entropy T*S EENTRO = 0.02529681
eigenvalues EBANDS = -31423.97461230
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.79324263 eV
energy without entropy = -2064.81853944 energy(sigma->0) = -2064.80167490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) : 0.1185528E+01 (-0.2498132E+01)
number of electron 1829.0001087 magnetization
augmentation part 351.8890792 magnetization
Broyden mixing:
rms(total) = 0.91708E+00 rms(broyden)= 0.91281E+00
rms(prec ) = 0.10797E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8793
1.9334 1.7898 0.6665 0.5504 0.5504 0.3698 0.2947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783324.44846831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8860.15397130
PAW double counting = 204415.04861000 -203176.02802693
entropy T*S EENTRO = 0.08996248
eigenvalues EBANDS = -31330.87334651
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.60771472 eV
energy without entropy = -2063.69767720 energy(sigma->0) = -2063.63770221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3150
total energy-change (2. order) : 0.1198665E+01 (-0.8527471E+00)
number of electron 1829.0001102 magnetization
augmentation part 351.2861683 magnetization
Broyden mixing:
rms(total) = 0.92377E+00 rms(broyden)= 0.92000E+00
rms(prec ) = 0.10400E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8348
1.9674 1.9421 0.7706 0.4792 0.4792 0.4999 0.2700 0.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783330.29487732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8863.91200244
PAW double counting = 204781.61618565 -203493.98774720
entropy T*S EENTRO = -0.00537748
eigenvalues EBANDS = -31376.09881908
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.40904974 eV
energy without entropy = -2062.40367226 energy(sigma->0) = -2062.40725725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2970
total energy-change (2. order) : 0.6956634E-01 (-0.6245598E+00)
number of electron 1829.0001110 magnetization
augmentation part 351.1972725 magnetization
Broyden mixing:
rms(total) = 0.87785E+00 rms(broyden)= 0.87594E+00
rms(prec ) = 0.99946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7985
2.1969 1.7599 0.7896 0.5123 0.5123 0.5492 0.3167 0.3167 0.2333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783429.21917642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8865.39368275
PAW double counting = 205177.95141813 -203869.28802540
entropy T*S EENTRO = 0.00378684
eigenvalues EBANDS = -31299.63075254
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.33948340 eV
energy without entropy = -2062.34327024 energy(sigma->0) = -2062.34074568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) : 0.4984362E+00 (-0.3341575E+00)
number of electron 1829.0001095 magnetization
augmentation part 351.1971799 magnetization
Broyden mixing:
rms(total) = 0.36934E+00 rms(broyden)= 0.36506E+00
rms(prec ) = 0.41668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8022
2.5049 1.5872 0.9590 0.5729 0.5729 0.4903 0.4903 0.3042 0.3042 0.2357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783466.30853803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8866.15544064
PAW double counting = 205375.26456009 -204058.03043459
entropy T*S EENTRO = -0.10301511
eigenvalues EBANDS = -31271.26864347
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.84104721 eV
energy without entropy = -2061.73803210 energy(sigma->0) = -2061.80670884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3060
total energy-change (2. order) : 0.1158754E+00 (-0.1451706E+00)
number of electron 1829.0001091 magnetization
augmentation part 351.3835202 magnetization
Broyden mixing:
rms(total) = 0.27753E+00 rms(broyden)= 0.27570E+00
rms(prec ) = 0.30962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7962
2.6191 1.5431 1.1899 0.6243 0.5233 0.5233 0.4765 0.4765 0.2675 0.2675
0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783508.21007283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8867.59757835
PAW double counting = 205864.94721592 -204532.27755677
entropy T*S EENTRO = -0.14225784
eigenvalues EBANDS = -31246.08966184
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.72517178 eV
energy without entropy = -2061.58291394 energy(sigma->0) = -2061.67775250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3033
total energy-change (2. order) : 0.3408825E-01 (-0.6178130E-01)
number of electron 1829.0001088 magnetization
augmentation part 351.2692474 magnetization
Broyden mixing:
rms(total) = 0.22325E+00 rms(broyden)= 0.22197E+00
rms(prec ) = 0.25676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7941
2.6812 1.4508 1.4508 0.7888 0.5031 0.5031 0.5239 0.5239 0.3297 0.2778
0.2778 0.2183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783562.13249822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.27205237
PAW double counting = 205992.46472854 -204651.41019541
entropy T*S EENTRO = -0.11067985
eigenvalues EBANDS = -31201.22407422
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.69108353 eV
energy without entropy = -2061.58040368 energy(sigma->0) = -2061.65419025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.4187482E-01 (-0.1763560E-01)
number of electron 1829.0001089 magnetization
augmentation part 351.2347177 magnetization
Broyden mixing:
rms(total) = 0.13852E+00 rms(broyden)= 0.13787E+00
rms(prec ) = 0.16014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8020
2.7190 1.5537 1.5537 0.8890 0.5575 0.5575 0.5576 0.5576 0.3623 0.3016
0.3016 0.2896 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783591.87112758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.45050798
PAW double counting = 206042.09604977 -204697.86708880
entropy T*S EENTRO = -0.13258337
eigenvalues EBANDS = -31174.77454994
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.64920871 eV
energy without entropy = -2061.51662534 energy(sigma->0) = -2061.60501425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3033
total energy-change (2. order) : 0.1684624E-01 (-0.1049558E-01)
number of electron 1829.0001092 magnetization
augmentation part 351.1515203 magnetization
Broyden mixing:
rms(total) = 0.93715E-01 rms(broyden)= 0.93200E-01
rms(prec ) = 0.10785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7795
2.7116 1.5677 1.4967 0.9961 0.5401 0.5401 0.5923 0.5923 0.3994 0.3994
0.2810 0.2810 0.2912 0.2244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783633.26978058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.68854229
PAW double counting = 206039.23405290 -204690.77254168
entropy T*S EENTRO = -0.13554295
eigenvalues EBANDS = -31137.82667569
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.63236247 eV
energy without entropy = -2061.49681952 energy(sigma->0) = -2061.58718149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) : 0.4767704E-02 (-0.4176486E-02)
number of electron 1829.0001092 magnetization
augmentation part 351.1115308 magnetization
Broyden mixing:
rms(total) = 0.71281E-01 rms(broyden)= 0.70854E-01
rms(prec ) = 0.85273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7781
2.7171 1.7181 1.3869 1.1671 0.7237 0.5395 0.5395 0.5507 0.5507 0.4216
0.2941 0.2941 0.2931 0.2234 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783657.57256043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.79269653
PAW double counting = 206020.39735379 -204670.28470993
entropy T*S EENTRO = -0.12699124
eigenvalues EBANDS = -31115.28296674
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.62759477 eV
energy without entropy = -2061.50060353 energy(sigma->0) = -2061.58526435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3150
total energy-change (2. order) : 0.4416488E-02 (-0.3468993E-02)
number of electron 1829.0001092 magnetization
augmentation part 351.1031828 magnetization
Broyden mixing:
rms(total) = 0.40104E-01 rms(broyden)= 0.39762E-01
rms(prec ) = 0.51820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7881
2.7312 1.7144 1.7144 1.0066 1.0066 0.5595 0.5595 0.5960 0.5170 0.5170
0.3489 0.2923 0.2923 0.2989 0.2272 0.2272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783683.82618101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.87923412
PAW double counting = 206012.13624877 -204660.98010425
entropy T*S EENTRO = -0.12898943
eigenvalues EBANDS = -31090.15296971
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.62317828 eV
energy without entropy = -2061.49418885 energy(sigma->0) = -2061.58018180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3186
total energy-change (2. order) :-0.4546586E-04 (-0.2476614E-02)
number of electron 1829.0001092 magnetization
augmentation part 351.1005628 magnetization
Broyden mixing:
rms(total) = 0.50116E-01 rms(broyden)= 0.49839E-01
rms(prec ) = 0.63138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7867
2.6944 1.8531 1.8531 1.0987 1.0987 0.6077 0.5564 0.5564 0.5304 0.5304
0.4022 0.3248 0.2909 0.2909 0.2366 0.2366 0.2122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783710.45309708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.93792432
PAW double counting = 206010.23911374 -204658.53715510
entropy T*S EENTRO = -0.13019629
eigenvalues EBANDS = -31064.12939658
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.62322374 eV
energy without entropy = -2061.49302745 energy(sigma->0) = -2061.57982498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.2099302E-02 (-0.1468139E-02)
number of electron 1829.0001092 magnetization
augmentation part 351.0965851 magnetization
Broyden mixing:
rms(total) = 0.25530E-01 rms(broyden)= 0.25248E-01
rms(prec ) = 0.35160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8014
2.5779 2.2797 1.6028 1.6028 0.9343 0.5412 0.5412 0.6393 0.6393 0.5643
0.5643 0.3599 0.3298 0.2902 0.2902 0.2312 0.2312 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783734.42873919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.97999016
PAW double counting = 205997.37777180 -204645.51732137
entropy T*S EENTRO = -0.13061645
eigenvalues EBANDS = -31040.35179263
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.62112444 eV
energy without entropy = -2061.49050799 energy(sigma->0) = -2061.57758562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2988
total energy-change (2. order) :-0.3840738E-03 (-0.4744550E-03)
number of electron 1829.0001091 magnetization
augmentation part 351.0893924 magnetization
Broyden mixing:
rms(total) = 0.21052E-01 rms(broyden)= 0.20970E-01
rms(prec ) = 0.29068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8192
2.6699 2.6699 1.5862 1.5862 0.9195 0.9195 0.5491 0.5491 0.6182 0.5660
0.5660 0.4106 0.4106 0.2920 0.2920 0.2843 0.2375 0.2305 0.2072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783766.28885082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.05999845
PAW double counting = 205982.13476627 -204629.85362218
entropy T*S EENTRO = -0.12898449
eigenvalues EBANDS = -31008.99439899
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.62150852 eV
energy without entropy = -2061.49252402 energy(sigma->0) = -2061.57851368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3006
total energy-change (2. order) :-0.1385600E-02 (-0.3365863E-03)
number of electron 1829.0001091 magnetization
augmentation part 351.0898049 magnetization
Broyden mixing:
rms(total) = 0.15504E-01 rms(broyden)= 0.15434E-01
rms(prec ) = 0.21481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8337
2.8459 2.8459 1.6691 1.6691 0.9779 0.9779 0.6727 0.5427 0.5427 0.5806
0.5806 0.4393 0.4393 0.3400 0.2916 0.2916 0.2948 0.2327 0.2327 0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783795.32437949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.12658435
PAW double counting = 205978.95429862 -204626.35753129
entropy T*S EENTRO = -0.13247422
eigenvalues EBANDS = -30980.33897533
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.62289412 eV
energy without entropy = -2061.49041989 energy(sigma->0) = -2061.57873604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2925
total energy-change (2. order) :-0.2333721E-02 (-0.2520485E-03)
number of electron 1829.0001091 magnetization
augmentation part 351.0885033 magnetization
Broyden mixing:
rms(total) = 0.11882E-01 rms(broyden)= 0.11786E-01
rms(prec ) = 0.16440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8381
3.1408 2.7407 1.6837 1.6837 1.0307 1.0307 0.6852 0.6852 0.6266 0.5402
0.5402 0.4723 0.4723 0.3897 0.2922 0.2922 0.3358 0.2834 0.2352 0.2317
0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783817.72424283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.16370286
PAW double counting = 205972.32614932 -204619.66719901
entropy T*S EENTRO = -0.13147375
eigenvalues EBANDS = -30958.04174767
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.62522784 eV
energy without entropy = -2061.49375408 energy(sigma->0) = -2061.58140325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2871
total energy-change (2. order) :-0.2927584E-02 (-0.2147066E-03)
number of electron 1829.0001091 magnetization
augmentation part 351.0908419 magnetization
Broyden mixing:
rms(total) = 0.18125E-01 rms(broyden)= 0.18032E-01
rms(prec ) = 0.21402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8566
3.3654 2.7701 1.8054 1.8054 1.1251 1.1251 0.7705 0.7705 0.5475 0.5475
0.5768 0.5054 0.5054 0.4078 0.2923 0.2923 0.3476 0.3320 0.2794 0.2334
0.2334 0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783836.51399263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.17756434
PAW double counting = 205971.27771160 -204618.76486347
entropy T*S EENTRO = -0.13204612
eigenvalues EBANDS = -30939.12211238
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.62815542 eV
energy without entropy = -2061.49610930 energy(sigma->0) = -2061.58414005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2763
total energy-change (2. order) :-0.2734132E-02 (-0.1543171E-03)
number of electron 1829.0001091 magnetization
augmentation part 351.0906301 magnetization
Broyden mixing:
rms(total) = 0.85746E-02 rms(broyden)= 0.84694E-02
rms(prec ) = 0.11231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8931
4.0230 2.7526 1.9532 1.9532 1.2302 1.2302 0.7933 0.7933 0.5448 0.5448
0.5595 0.5595 0.5626 0.4314 0.4314 0.3464 0.2920 0.2920 0.3054 0.2693
0.2336 0.2336 0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783852.26090020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.17979483
PAW double counting = 205967.04132374 -204614.74747273
entropy T*S EENTRO = -0.13143058
eigenvalues EBANDS = -30923.16178786
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.63088955 eV
energy without entropy = -2061.49945897 energy(sigma->0) = -2061.58707936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2763
total energy-change (2. order) :-0.2725074E-02 (-0.7663226E-04)
number of electron 1829.0001091 magnetization
augmentation part 351.0893045 magnetization
Broyden mixing:
rms(total) = 0.77707E-02 rms(broyden)= 0.77342E-02
rms(prec ) = 0.95383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9312
4.8964 2.7489 2.0096 2.0096 1.2781 1.2781 0.8550 0.8550 0.5455 0.5455
0.6471 0.5903 0.5903 0.4740 0.4740 0.3778 0.2921 0.2921 0.3211 0.3211
0.2723 0.2345 0.2327 0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783867.02890849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.17883685
PAW double counting = 205965.61383156 -204613.48030778
entropy T*S EENTRO = -0.13188701
eigenvalues EBANDS = -30908.23476300
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.63361463 eV
energy without entropy = -2061.50172762 energy(sigma->0) = -2061.58965229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2664
total energy-change (2. order) :-0.1704693E-02 (-0.4312255E-04)
number of electron 1829.0001091 magnetization
augmentation part 351.0893920 magnetization
Broyden mixing:
rms(total) = 0.44440E-02 rms(broyden)= 0.44003E-02
rms(prec ) = 0.54365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9504
5.4346 2.7786 2.1719 1.8759 1.3914 1.1955 0.9321 0.9321 0.8062 0.5470
0.5470 0.5621 0.5621 0.5731 0.4542 0.4542 0.3635 0.2921 0.2921 0.3234
0.3234 0.2738 0.2339 0.2333 0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783875.42016365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.17662260
PAW double counting = 205965.38557173 -204613.37588003
entropy T*S EENTRO = -0.13164871
eigenvalues EBANDS = -30899.71940450
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.63531932 eV
energy without entropy = -2061.50367061 energy(sigma->0) = -2061.59143642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2430
total energy-change (2. order) :-0.1102996E-02 (-0.1215605E-04)
number of electron 1829.0001091 magnetization
augmentation part 351.0889562 magnetization
Broyden mixing:
rms(total) = 0.31970E-02 rms(broyden)= 0.31870E-02
rms(prec ) = 0.40341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9883
6.0685 2.8129 2.2109 1.8864 1.8864 1.1180 1.1180 0.8986 0.7261 0.7261
0.5454 0.5454 0.5926 0.5926 0.4816 0.4816 0.4667 0.2921 0.2921 0.3587
0.3238 0.3238 0.2737 0.2341 0.2331 0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783878.94419247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.17501329
PAW double counting = 205965.09099704 -204613.12827880
entropy T*S EENTRO = -0.13174955
eigenvalues EBANDS = -30896.14779507
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.63642232 eV
energy without entropy = -2061.50467277 energy(sigma->0) = -2061.59250580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2295
total energy-change (2. order) :-0.1274334E-02 (-0.1054916E-04)
number of electron 1829.0001091 magnetization
augmentation part 351.0897137 magnetization
Broyden mixing:
rms(total) = 0.24138E-02 rms(broyden)= 0.23958E-02
rms(prec ) = 0.30338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0233
6.8028 2.9433 2.2245 2.2245 1.5424 1.3519 1.0913 1.0913 0.8889 0.6723
0.6723 0.5459 0.5459 0.5591 0.5591 0.4938 0.4440 0.4440 0.2921 0.2921
0.3506 0.3242 0.3242 0.2742 0.2341 0.2331 0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783881.62474978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.17298048
PAW double counting = 205965.72450122 -204613.81142463
entropy T*S EENTRO = -0.13204556
eigenvalues EBANDS = -30893.41654163
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.63769665 eV
energy without entropy = -2061.50565109 energy(sigma->0) = -2061.59368147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1989
total energy-change (2. order) :-0.8769468E-03 (-0.4238608E-05)
number of electron 1829.0001091 magnetization
augmentation part 351.0896318 magnetization
Broyden mixing:
rms(total) = 0.13726E-02 rms(broyden)= 0.13625E-02
rms(prec ) = 0.18047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0465
7.3006 2.9727 2.5868 2.0413 1.8508 1.1979 1.1979 1.0373 1.0373 0.6946
0.6946 0.5457 0.5457 0.6014 0.5599 0.5599 0.4563 0.4563 0.4320 0.2921
0.2921 0.3513 0.3244 0.3244 0.2742 0.2340 0.2331 0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783883.09956585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.17285116
PAW double counting = 205965.33689225 -204613.43363670
entropy T*S EENTRO = -0.13176200
eigenvalues EBANDS = -30891.93293572
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.63857360 eV
energy without entropy = -2061.50681160 energy(sigma->0) = -2061.59465293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) :-0.6156856E-03 (-0.2448391E-05)
number of electron 1829.0001091 magnetization
augmentation part 351.0899556 magnetization
Broyden mixing:
rms(total) = 0.10040E-02 rms(broyden)= 0.10013E-02
rms(prec ) = 0.12928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0625
7.5904 3.1491 2.5898 2.1985 1.6380 1.6380 1.1201 1.1201 0.8751 0.8052
0.8052 0.5457 0.5457 0.6294 0.6294 0.5469 0.5469 0.4466 0.4466 0.4157
0.2921 0.2921 0.3486 0.3246 0.3246 0.2742 0.2340 0.2332 0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783883.75073881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.17249967
PAW double counting = 205966.43827321 -204614.51285033
entropy T*S EENTRO = -0.13184848
eigenvalues EBANDS = -30891.30410779
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.63918928 eV
energy without entropy = -2061.50734080 energy(sigma->0) = -2061.59523979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1791
total energy-change (2. order) :-0.4575815E-03 (-0.1861067E-05)
number of electron 1829.0001091 magnetization
augmentation part 351.0896532 magnetization
Broyden mixing:
rms(total) = 0.58962E-03 rms(broyden)= 0.58778E-03
rms(prec ) = 0.79679E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0959
7.8749 3.4947 2.8142 2.0340 2.0340 1.5950 1.1771 1.1771 1.1389 0.8039
0.8039 0.6461 0.6461 0.5458 0.5458 0.6206 0.5427 0.5427 0.4462 0.4462
0.4166 0.2921 0.2921 0.3491 0.3248 0.3248 0.2742 0.2340 0.2332 0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783883.90345389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.17131843
PAW double counting = 205966.25192805 -204614.31158780
entropy T*S EENTRO = -0.13175821
eigenvalues EBANDS = -30891.16567669
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.63964687 eV
energy without entropy = -2061.50788865 energy(sigma->0) = -2061.59572746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.3614136E-03 (-0.1827781E-05)
number of electron 1829.0001091 magnetization
augmentation part 351.0897858 magnetization
Broyden mixing:
rms(total) = 0.43727E-03 rms(broyden)= 0.43594E-03
rms(prec ) = 0.56753E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1276
8.1347 4.1458 2.7730 2.2146 2.2146 1.6306 1.1385 1.1385 1.1072 1.1072
0.7897 0.7897 0.5458 0.5458 0.6068 0.6068 0.5453 0.5453 0.5409 0.4462
0.4462 0.4111 0.2921 0.2921 0.3492 0.3248 0.3248 0.2742 0.2340 0.2332
0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783883.90416078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.16983052
PAW double counting = 205966.76946093 -204614.80760625
entropy T*S EENTRO = -0.13179633
eigenvalues EBANDS = -30891.18531963
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.64000828 eV
energy without entropy = -2061.50821195 energy(sigma->0) = -2061.59607617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1611
total energy-change (2. order) :-0.1488721E-03 (-0.7106610E-06)
number of electron 1829.0001091 magnetization
augmentation part 351.0897082 magnetization
Broyden mixing:
rms(total) = 0.27315E-03 rms(broyden)= 0.27221E-03
rms(prec ) = 0.34379E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1385
8.2939 4.5793 2.8006 2.3146 2.1673 1.5108 1.2175 1.1694 1.1694 1.0242
0.8413 0.8413 0.5458 0.5458 0.6761 0.6157 0.5780 0.5780 0.5660 0.5660
0.4447 0.4447 0.4111 0.2921 0.2921 0.3492 0.3248 0.3248 0.2068 0.2332
0.2340 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783883.84249401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.16881238
PAW double counting = 205966.54479000 -204614.58155648
entropy T*S EENTRO = -0.13179127
eigenvalues EBANDS = -30891.24750101
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.64015715 eV
energy without entropy = -2061.50836588 energy(sigma->0) = -2061.59622673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1602
total energy-change (2. order) :-0.4974418E-04 (-0.3814016E-06)
number of electron 1829.0001091 magnetization
augmentation part 351.0897201 magnetization
Broyden mixing:
rms(total) = 0.30781E-03 rms(broyden)= 0.30672E-03
rms(prec ) = 0.36292E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1477
8.4096 4.8357 2.7792 2.4899 1.9900 1.5357 1.5357 1.1756 1.1756 1.2059
0.8703 0.8703 0.6761 0.6761 0.5458 0.5458 0.5920 0.5547 0.5547 0.5109
0.5109 0.4460 0.4460 0.4089 0.2921 0.2921 0.3493 0.3248 0.3248 0.2068
0.2332 0.2340 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783883.85165972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.16873647
PAW double counting = 205966.58149819 -204614.61536122
entropy T*S EENTRO = -0.13178187
eigenvalues EBANDS = -30891.24122199
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.64020690 eV
energy without entropy = -2061.50842503 energy(sigma->0) = -2061.59627961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1575
total energy-change (2. order) :-0.2892184E-04 (-0.2894317E-06)
number of electron 1829.0001091 magnetization
augmentation part 351.0897090 magnetization
Broyden mixing:
rms(total) = 0.12222E-03 rms(broyden)= 0.12070E-03
rms(prec ) = 0.16881E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1699
8.4872 5.2639 2.7899 2.6599 1.9118 1.9118 1.6810 1.1626 1.1234 1.1234
0.9606 0.9606 0.7248 0.7248 0.5458 0.5458 0.5980 0.5932 0.5932 0.5627
0.5627 0.4453 0.4453 0.4595 0.4079 0.2921 0.2921 0.3493 0.3248 0.3248
0.2068 0.2332 0.2340 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783883.86065149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.16868556
PAW double counting = 205966.50900941 -204614.54402999
entropy T*S EENTRO = -0.13178325
eigenvalues EBANDS = -30891.23104930
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.64023582 eV
energy without entropy = -2061.50845257 energy(sigma->0) = -2061.59630807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1593
total energy-change (2. order) :-0.2690876E-04 (-0.2787674E-06)
number of electron 1829.0001091 magnetization
augmentation part 351.0897253 magnetization
Broyden mixing:
rms(total) = 0.13995E-03 rms(broyden)= 0.13969E-03
rms(prec ) = 0.17807E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
8.5355 5.4675 2.9271 2.6615 2.0548 2.0548 1.6432 1.1471 1.1471 1.1727
0.9867 0.9867 0.8186 0.6822 0.6822 0.5458 0.5458 0.6064 0.6064 0.5494
0.5494 0.4960 0.4477 0.4477 0.2921 0.2921 0.2068 0.2332 0.2340 0.4353
0.2742 0.3248 0.3248 0.3493 0.3989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783883.85836751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.16874508
PAW double counting = 205966.47993178 -204614.51456959
entropy T*S EENTRO = -0.13177810
eigenvalues EBANDS = -30891.23380762
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.64026273 eV
energy without entropy = -2061.50848463 energy(sigma->0) = -2061.59633669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1575
total energy-change (2. order) :-0.1024475E-04 (-0.1427004E-06)
number of electron 1829.0001091 magnetization
augmentation part 351.0896940 magnetization
Broyden mixing:
rms(total) = 0.81232E-04 rms(broyden)= 0.80859E-04
rms(prec ) = 0.10634E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1778
8.5712 5.6240 3.0534 2.7050 2.0228 2.0228 1.6860 1.2634 1.1954 1.1954
0.9606 0.9606 0.8249 0.8249 0.6795 0.6795 0.5458 0.5458 0.6635 0.5548
0.5548 0.5032 0.5032 0.4442 0.4442 0.4360 0.4050 0.2921 0.2921 0.3493
0.3248 0.3248 0.2068 0.2332 0.2340 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783883.86787237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.16874121
PAW double counting = 205966.48508660 -204614.51895621
entropy T*S EENTRO = -0.13177694
eigenvalues EBANDS = -30891.22507850
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.64027297 eV
energy without entropy = -2061.50849603 energy(sigma->0) = -2061.59634732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1386
total energy-change (2. order) :-0.5912152E-05 (-0.9738179E-07)
number of electron 1829.0001091 magnetization
augmentation part 351.0896940 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 616896.99855942
-Hartree energ DENC = -783883.87478497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.16868183
PAW double counting = 205966.48019382 -204614.51401184
entropy T*S EENTRO = -0.13177407
eigenvalues EBANDS = -30891.21816690
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2061.64027888 eV
energy without entropy = -2061.50850481 energy(sigma->0) = -2061.59635419
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0397 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -80.7397 2 -81.4421 3 -81.2825 4 -81.1677 5 -81.4449
6 -81.4361 7 -81.7941 8 -80.7975 9 -80.7434 10 -81.4399
11 -81.2505 12 -81.1462 13 -81.4402 14 -81.3826 15 -81.7948
16 -80.9022 17 -80.7713 18 -81.4368 19 -81.2319 20 -81.1492
21 -81.4367 22 -81.3746 23 -81.7938 24 -80.9001 25 -80.8612
26 -81.4418 27 -81.2552 28 -81.1610 29 -81.4305 30 -81.3874
31 -81.7946 32 -80.7982 33 -80.8365 34 -81.4407 35 -81.2706
36 -81.1826 37 -81.4310 38 -81.4006 39 -81.7952 40 -80.7606
41 -80.7231 42 -81.4414 43 -81.3223 44 -81.1485 45 -81.4420
46 -81.3685 47 -81.7939 48 -80.8426 49 -80.7441 50 -81.4380
51 -81.2680 52 -81.1450 53 -81.4382 54 -81.3608 55 -81.7941
56 -80.9071 57 -80.8748 58 -81.4407 59 -81.3269 60 -81.1567
61 -81.4442 62 -81.4175 63 -81.7952 64 -80.9996 65 -80.8357
66 -81.4406 67 -81.2876 68 -81.1586 69 -81.4358 70 -81.3792
71 -81.7949 72 -80.8057 73 -74.6133 74 -74.9953 75 -74.9921
76 -74.6177 77 -74.6198 78 -74.3760 79 -74.4212 80 -74.6240
81 -74.6605 82 -74.4896 83 -74.5050 84 -74.6390 85 -74.1742
86 -74.1664 87 -74.2233 88 -74.1709 89 -74.7735 90 -74.9923
91 -74.9964 92 -74.6485 93 -74.5644 94 -74.3641 95 -74.3838
96 -74.6774 97 -74.6634 98 -74.4754 99 -74.4749 100 -74.6538
101 -74.1760 102 -74.1481 103 -74.2390 104 -74.1753 105 -74.7056
106 -74.9928 107 -74.9938 108 -74.5582 109 -74.5483 110 -74.3973
111 -74.3874 112 -74.7298 113 -74.6484 114 -74.5317 115 -74.4773
116 -74.6388 117 -74.1709 118 -74.2453 119 -74.1419 120 -74.1725
121 -74.6310 122 -74.9962 123 -74.9969 124 -74.6695 125 -74.5690
126 -74.3921 127 -74.3594 128 -74.5739 129 -74.6620 130 -74.4911
131 -74.4863 132 -74.6566 133 -74.1768 134 -74.2411 135 -74.1667
136 -74.1749 137 -74.5888 138 -74.9929 139 -74.9959 140 -74.6042
141 -74.6036 142 -74.3994 143 -74.3635 144 -74.6646 145 -74.6511
146 -74.5477 147 -74.4950 148 -74.6527 149 -74.1761 150 -74.2955
151 -74.1559 152 -74.1749 153 -74.5733 154 -74.9962 155 -74.9923
156 -74.6594 157 -74.7105 158 -74.3632 159 -74.4115 160 -74.6331
161 -74.6559 162 -74.4951 163 -74.5099 164 -74.6539 165 -74.1737
166 -74.1527 167 -74.3943 168 -74.1743 169 -74.7692 170 -74.9937
171 -74.9967 172 -74.6399 173 -74.6578 174 -74.3877 175 -74.3857
176 -74.6665 177 -74.6472 178 -74.5137 179 -74.4822 180 -74.6551
181 -74.1687 182 -74.2716 183 -74.1814 184 -74.1718 185 -74.5828
186 -74.9952 187 -74.9954 188 -74.7128 189 -74.6353 190 -74.4135
191 -74.4051 192 -74.5880 193 -74.6522 194 -74.4904 195 -74.5219
196 -74.6440 197 -74.1737 198 -74.2480 199 -74.2743 200 -74.1707
201 -74.6122 202 -74.9951 203 -74.9953 204 -74.7421 205 -74.6035
206 -74.3902 207 -74.3937 208 -74.5079 209 -74.6539 210 -74.4863
211 -74.5092 212 -74.6588 213 -74.1737 214 -74.1542 215 -74.1649
216 -74.1749 217 -74.1577 218 -74.2186 219 -74.2861 220 -74.1320
221 -74.2213 222 -74.2522 223 -74.3597 224 -74.4088 225 -74.1871
226 -75.2928 227 -89.6901 228 -53.6317 229 -53.7750 230 -53.5029
231 -54.3574 232 -37.1938 233 -37.4218 234 -37.5286 235 -37.6437
236 -37.5507 237 -37.6781 238 -37.3920 239 -37.3374 240 -37.0670
241 -37.9832 242 -38.3175 243 -38.4849 244 -38.5139 245 -38.1481
246 -38.2827 247 -38.6055 248 -38.1944 249 -38.3417 250 -37.4296
251 -36.3745 252 -36.9164
E-fermi : -0.5822 XC(G=0): -6.6784 alpha+bet : -6.9560
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -57.6583 2.00000
2 -57.6581 2.00000
3 -57.6579 2.00000
4 -57.6577 2.00000
5 -57.6575 2.00000
6 -57.6570 2.00000
7 -57.6569 2.00000
8 -57.6568 2.00000
9 -57.6567 2.00000
10 -57.2803 2.00000
11 -57.2794 2.00000
12 -57.2775 2.00000
13 -57.2755 2.00000
14 -57.2737 2.00000
15 -57.2722 2.00000
16 -57.2711 2.00000
17 -57.2702 2.00000
18 -57.2691 2.00000
19 -57.2687 2.00000
20 -57.2680 2.00000
21 -57.2677 2.00000
22 -57.2671 2.00000
23 -57.2664 2.00000
24 -57.2650 2.00000
25 -57.2649 2.00000
26 -57.2639 2.00000
27 -57.2627 2.00000
28 -57.2530 2.00000
29 -57.2339 2.00000
30 -57.2209 2.00000
31 -57.2073 2.00000
32 -57.2058 2.00000
33 -57.2023 2.00000
34 -57.1966 2.00000
35 -57.1924 2.00000
36 -57.1884 2.00000
37 -57.1536 2.00000
38 -57.1519 2.00000
39 -57.1151 2.00000
40 -57.1121 2.00000
41 -57.0994 2.00000
42 -57.0972 2.00000
43 -57.0837 2.00000
44 -57.0794 2.00000
45 -57.0602 2.00000
46 -57.0305 2.00000
47 -57.0163 2.00000
48 -57.0091 2.00000
49 -57.0082 2.00000
50 -57.0041 2.00000
51 -56.9992 2.00000
52 -56.9982 2.00000
53 -56.9966 2.00000
54 -56.9966 2.00000
55 -56.8633 2.00000
56 -56.7773 2.00000
57 -56.7715 2.00000
58 -56.7616 2.00000
59 -56.7221 2.00000
60 -56.7153 2.00000
61 -56.7103 2.00000
62 -56.6877 2.00000
63 -56.6872 2.00000
64 -56.6760 2.00000
65 -56.6706 2.00000
66 -56.6702 2.00000
67 -56.6354 2.00000
68 -56.6307 2.00000
69 -56.6074 2.00000
70 -56.6046 2.00000
71 -56.6001 2.00000
72 -56.5836 2.00000
73 -34.1467 2.00000
74 -34.1465 2.00000
75 -34.1463 2.00000
76 -34.1459 2.00000
77 -34.1456 2.00000
78 -34.1453 2.00000
79 -34.1439 2.00000
80 -34.1437 2.00000
81 -34.1434 2.00000
82 -33.9889 2.00000
83 -33.9887 2.00000
84 -33.9865 2.00000
85 -33.9843 2.00000
86 -33.9842 2.00000
87 -33.9833 2.00000
88 -33.9832 2.00000
89 -33.9827 2.00000
90 -33.9826 2.00000
91 -33.6798 2.00000
92 -33.6792 2.00000
93 -33.6784 2.00000
94 -33.6776 2.00000
95 -33.6766 2.00000
96 -33.6764 2.00000
97 -33.6759 2.00000
98 -33.6755 2.00000
99 -33.6752 2.00000
100 -33.6649 2.00000
101 -33.6642 2.00000
102 -33.6637 2.00000
103 -33.6635 2.00000
104 -33.6631 2.00000
105 -33.6624 2.00000
106 -33.6622 2.00000
107 -33.6612 2.00000
108 -33.6601 2.00000
109 -33.6576 2.00000
110 -33.6522 2.00000
111 -33.6509 2.00000
112 -33.6474 2.00000
113 -33.6432 2.00000
114 -33.6427 2.00000
115 -33.6406 2.00000
116 -33.6324 2.00000
117 -33.6281 2.00000
118 -33.6204 2.00000
119 -33.6165 2.00000
120 -33.6132 2.00000
121 -33.6057 2.00000
122 -33.6042 2.00000
123 -33.6037 2.00000
124 -33.6014 2.00000
125 -33.6007 2.00000
126 -33.5994 2.00000
127 -33.5988 2.00000
128 -33.5969 2.00000
129 -33.5963 2.00000
130 -33.5943 2.00000
131 -33.5937 2.00000
132 -33.5924 2.00000
133 -33.5919 2.00000
134 -33.5906 2.00000
135 -33.5871 2.00000
136 -33.5538 2.00000
137 -33.5513 2.00000
138 -33.5492 2.00000
139 -33.5330 2.00000
140 -33.5328 2.00000
141 -33.5314 2.00000
142 -33.5299 2.00000
143 -33.5276 2.00000
144 -33.5260 2.00000
145 -33.5026 2.00000
146 -33.4926 2.00000
147 -33.4858 2.00000
148 -33.4817 2.00000
149 -33.4785 2.00000
150 -33.4769 2.00000
151 -33.4760 2.00000
152 -33.4711 2.00000
153 -33.4686 2.00000
154 -33.4681 2.00000
155 -33.4677 2.00000
156 -33.4662 2.00000
157 -33.4638 2.00000
158 -33.4612 2.00000
159 -33.4608 2.00000
160 -33.4603 2.00000
161 -33.4581 2.00000
162 -33.4567 2.00000
163 -33.4544 2.00000
164 -33.4537 2.00000
165 -33.4512 2.00000
166 -33.4498 2.00000
167 -33.4494 2.00000
168 -33.4466 2.00000
169 -33.4464 2.00000
170 -33.4420 2.00000
171 -33.4405 2.00000
172 -33.4328 2.00000
173 -33.4234 2.00000
174 -33.4218 2.00000
175 -33.4210 2.00000
176 -33.4208 2.00000
177 -33.4199 2.00000
178 -33.4187 2.00000
179 -33.4177 2.00000
180 -33.4142 2.00000
181 -33.4121 2.00000
182 -33.4085 2.00000
183 -33.4069 2.00000
184 -33.4050 2.00000
185 -33.4043 2.00000
186 -33.4004 2.00000
187 -33.3903 2.00000
188 -33.3899 2.00000
189 -33.3808 2.00000
190 -33.3718 2.00000
191 -33.3677 2.00000
192 -33.3588 2.00000
193 -33.3561 2.00000
194 -33.3384 2.00000
195 -33.3359 2.00000
196 -33.3326 2.00000
197 -33.3280 2.00000
198 -33.3256 2.00000
199 -33.3235 2.00000
200 -33.3216 2.00000
201 -33.3208 2.00000
202 -33.3196 2.00000
203 -33.3189 2.00000
204 -33.3165 2.00000
205 -33.3115 2.00000
206 -33.3113 2.00000
207 -33.3068 2.00000
208 -33.3065 2.00000
209 -33.3037 2.00000
210 -33.3025 2.00000
211 -33.2990 2.00000
212 -33.2986 2.00000
213 -33.2965 2.00000
214 -33.2961 2.00000
215 -33.2957 2.00000
216 -33.2927 2.00000
217 -33.2907 2.00000
218 -33.2890 2.00000
219 -33.2878 2.00000
220 -33.2870 2.00000
221 -33.2846 2.00000
222 -33.2818 2.00000
223 -33.2746 2.00000
224 -33.2700 2.00000
225 -33.2680 2.00000
226 -33.2438 2.00000
227 -33.2356 2.00000
228 -33.2252 2.00000
229 -33.2175 2.00000
230 -33.2145 2.00000
231 -33.2116 2.00000
232 -33.2110 2.00000
233 -33.2084 2.00000
234 -33.1996 2.00000
235 -33.1992 2.00000
236 -33.1644 2.00000
237 -33.1496 2.00000
238 -33.1427 2.00000
239 -33.1167 2.00000
240 -33.1068 2.00000
241 -33.0973 2.00000
242 -33.0919 2.00000
243 -33.0899 2.00000
244 -33.0746 2.00000
245 -33.0713 2.00000
246 -33.0666 2.00000
247 -33.0642 2.00000
248 -33.0589 2.00000
249 -33.0513 2.00000
250 -33.0442 2.00000
251 -33.0343 2.00000
252 -33.0310 2.00000
253 -33.0276 2.00000
254 -33.0186 2.00000
255 -33.0073 2.00000
256 -33.0051 2.00000
257 -33.0020 2.00000
258 -32.9885 2.00000
259 -32.9791 2.00000
260 -32.9786 2.00000
261 -32.9765 2.00000
262 -32.9726 2.00000
263 -32.9639 2.00000
264 -32.9619 2.00000
265 -32.9552 2.00000
266 -32.9502 2.00000
267 -32.9462 2.00000
268 -32.9422 2.00000
269 -32.9344 2.00000
270 -32.9334 2.00000
271 -32.9236 2.00000
272 -32.9219 2.00000
273 -32.9163 2.00000
274 -32.9156 2.00000
275 -32.9104 2.00000
276 -32.9103 2.00000
277 -32.9051 2.00000
278 -32.8940 2.00000
279 -32.8929 2.00000
280 -32.8901 2.00000
281 -32.8877 2.00000
282 -32.8774 2.00000
283 -32.8712 2.00000
284 -32.8623 2.00000
285 -32.8566 2.00000
286 -32.8492 2.00000
287 -32.8424 2.00000
288 -32.8412 2.00000
289 -19.5739 2.00000
290 -18.3516 2.00000
291 -18.1270 2.00000
292 -18.0554 2.00000
293 -18.0230 2.00000
294 -18.0174 2.00000
295 -18.0144 2.00000
296 -18.0059 2.00000
297 -17.9825 2.00000
298 -17.9247 2.00000
299 -17.9217 2.00000
300 -17.9109 2.00000
301 -17.9005 2.00000
302 -17.8845 2.00000
303 -17.8721 2.00000
304 -17.8642 2.00000
305 -17.8267 2.00000
306 -17.8155 2.00000
307 -17.7940 2.00000
308 -17.7676 2.00000
309 -17.7516 2.00000
310 -17.7346 2.00000
311 -17.7220 2.00000
312 -17.7218 2.00000
313 -17.7104 2.00000
314 -17.6094 2.00000
315 -17.5905 2.00000
316 -17.5864 2.00000
317 -17.5687 2.00000
318 -17.5571 2.00000
319 -17.5332 2.00000
320 -17.5283 2.00000
321 -17.5219 2.00000
322 -17.5167 2.00000
323 -17.4838 2.00000
324 -17.4775 2.00000
325 -17.4206 2.00000
326 -17.4167 2.00000
327 -17.4008 2.00000
328 -17.3974 2.00000
329 -17.3793 2.00000
330 -17.3593 2.00000
331 -17.3556 2.00000
332 -17.3520 2.00000
333 -17.3354 2.00000
334 -17.3063 2.00000
335 -17.2839 2.00000
336 -17.2509 2.00000
337 -17.2446 2.00000
338 -17.2431 2.00000
339 -17.2420 2.00000
340 -17.2184 2.00000
341 -17.2102 2.00000
342 -17.2038 2.00000
343 -17.2028 2.00000
344 -17.1767 2.00000
345 -17.1748 2.00000
346 -17.1725 2.00000
347 -17.1684 2.00000
348 -17.1634 2.00000
349 -17.1532 2.00000
350 -17.1492 2.00000
351 -17.1425 2.00000
352 -17.1394 2.00000
353 -17.1348 2.00000
354 -17.1237 2.00000
355 -17.1169 2.00000
356 -17.1072 2.00000
357 -17.0971 2.00000
358 -17.0819 2.00000
359 -17.0750 2.00000
360 -17.0694 2.00000
361 -17.0619 2.00000
362 -17.0364 2.00000
363 -17.0240 2.00000
364 -17.0172 2.00000
365 -17.0097 2.00000
366 -16.9877 2.00000
367 -16.9747 2.00000
368 -16.9621 2.00000
369 -16.9606 2.00000
370 -16.9467 2.00000
371 -16.9411 2.00000
372 -16.9350 2.00000
373 -16.9346 2.00000
374 -16.9279 2.00000
375 -16.9249 2.00000
376 -16.9213 2.00000
377 -16.9135 2.00000
378 -16.9061 2.00000
379 -16.8893 2.00000
380 -16.8835 2.00000
381 -16.8789 2.00000
382 -16.8722 2.00000
383 -16.8688 2.00000
384 -16.8658 2.00000
385 -16.8586 2.00000
386 -16.8508 2.00000
387 -16.8337 2.00000
388 -16.8283 2.00000
389 -16.8164 2.00000
390 -16.7865 2.00000
391 -16.7732 2.00000
392 -16.7652 2.00000
393 -16.7605 2.00000
394 -16.7544 2.00000
395 -16.7398 2.00000
396 -16.7297 2.00000
397 -16.7165 2.00000
398 -16.7060 2.00000
399 -16.7049 2.00000
400 -16.6672 2.00000
401 -16.6393 2.00000
402 -16.6388 2.00000
403 -16.6376 2.00000
404 -16.6354 2.00000
405 -16.6257 2.00000
406 -16.6247 2.00000
407 -16.6154 2.00000
408 -16.6063 2.00000
409 -16.5916 2.00000
410 -16.5838 2.00000
411 -16.5768 2.00000
412 -16.5734 2.00000
413 -16.5627 2.00000
414 -16.5603 2.00000
415 -16.5497 2.00000
416 -16.5475 2.00000
417 -16.5457 2.00000
418 -16.5322 2.00000
419 -16.5120 2.00000
420 -16.5032 2.00000
421 -16.4984 2.00000
422 -16.4926 2.00000
423 -16.4560 2.00000
424 -16.3709 2.00000
425 -16.3095 2.00000
426 -16.2637 2.00000
427 -16.2495 2.00000
428 -16.2411 2.00000
429 -16.2242 2.00000
430 -16.2088 2.00000
431 -16.1810 2.00000
432 -16.1401 2.00000
433 -16.1401 2.00000
434 -16.1214 2.00000
435 -16.0906 2.00000
436 -16.0899 2.00000
437 -16.0896 2.00000
438 -16.0891 2.00000
439 -16.0634 2.00000
440 -16.0619 2.00000
441 -16.0611 2.00000
442 -15.9633 2.00000
443 -13.5450 2.00000
444 -12.4801 2.00000
445 -12.3817 2.00000
446 -11.7275 2.00000
447 -7.2083 2.00000
448 -7.0476 2.00000
449 -5.9130 2.00000
450 -5.8777 2.00000
451 -5.8239 2.00000
452 -5.8201 2.00000
453 -5.8013 2.00000
454 -5.7280 2.00000
455 -5.6991 2.00000
456 -5.6816 2.00000
457 -5.6755 2.00000
458 -5.6619 2.00000
459 -5.6060 2.00000
460 -5.5904 2.00000
461 -5.5524 2.00000
462 -5.5456 2.00000
463 -5.5419 2.00000
464 -5.5256 2.00000
465 -5.4968 2.00000
466 -5.4401 2.00000
467 -5.2577 2.00000
468 -5.2534 2.00000
469 -5.2373 2.00000
470 -5.2299 2.00000
471 -5.2073 2.00000
472 -5.2057 2.00000
473 -5.2023 2.00000
474 -5.2004 2.00000
475 -5.1996 2.00000
476 -5.1974 2.00000
477 -5.1933 2.00000
478 -5.1790 2.00000
479 -5.1623 2.00000
480 -5.1421 2.00000
481 -5.1371 2.00000
482 -5.1124 2.00000
483 -5.1108 2.00000
484 -5.1000 2.00000
485 -5.0884 2.00000
486 -5.0852 2.00000
487 -5.0759 2.00000
488 -5.0577 2.00000
489 -5.0310 2.00000
490 -5.0271 2.00000
491 -5.0207 2.00000
492 -5.0074 2.00000
493 -5.0025 2.00000
494 -4.9939 2.00000
495 -4.9657 2.00000
496 -4.9576 2.00000
497 -4.9544 2.00000
498 -4.9321 2.00000
499 -4.9235 2.00000
500 -4.9144 2.00000
501 -4.9118 2.00000
502 -4.8903 2.00000
503 -4.8752 2.00000
504 -4.8721 2.00000
505 -4.8638 2.00000
506 -4.8612 2.00000
507 -4.8593 2.00000
508 -4.8543 2.00000
509 -4.8468 2.00000
510 -4.8394 2.00000
511 -4.8340 2.00000
512 -4.8282 2.00000
513 -4.8228 2.00000
514 -4.8155 2.00000
515 -4.8054 2.00000
516 -4.7655 2.00000
517 -4.7635 2.00000
518 -4.7550 2.00000
519 -4.7493 2.00000
520 -4.7434 2.00000
521 -4.7361 2.00000
522 -4.7351 2.00000
523 -4.7307 2.00000
524 -4.7156 2.00000
525 -4.7095 2.00000
526 -4.7012 2.00000
527 -4.6808 2.00000
528 -4.6786 2.00000
529 -4.6719 2.00000
530 -4.6588 2.00000
531 -4.6480 2.00000
532 -4.6447 2.00000
533 -4.6416 2.00000
534 -4.6263 2.00000
535 -4.6156 2.00000
536 -4.5940 2.00000
537 -4.5855 2.00000
538 -4.5701 2.00000
539 -4.5543 2.00000
540 -4.5471 2.00000
541 -4.5321 2.00000
542 -4.5208 2.00000
543 -4.5189 2.00000
544 -4.5143 2.00000
545 -4.5063 2.00000
546 -4.5030 2.00000
547 -4.4798 2.00000
548 -4.4626 2.00000
549 -4.4505 2.00000
550 -4.4373 2.00000
551 -4.4272 2.00000
552 -4.4140 2.00000
553 -4.4040 2.00000
554 -4.3932 2.00000
555 -4.3756 2.00000
556 -4.3691 2.00000
557 -4.3651 2.00000
558 -4.3601 2.00000
559 -4.3472 2.00000
560 -4.3452 2.00000
561 -4.3438 2.00000
562 -4.3287 2.00000
563 -4.3219 2.00000
564 -4.2981 2.00000
565 -4.2800 2.00000
566 -4.2656 2.00000
567 -4.2421 2.00000
568 -4.2312 2.00000
569 -4.2202 2.00000
570 -4.2107 2.00000
571 -4.2039 2.00000
572 -4.1997 2.00000
573 -4.1779 2.00000
574 -4.1650 2.00000
575 -4.1406 2.00000
576 -4.1378 2.00000
577 -4.1357 2.00000
578 -4.1212 2.00000
579 -4.1119 2.00000
580 -4.1108 2.00000
581 -4.1100 2.00000
582 -4.1001 2.00000
583 -4.0994 2.00000
584 -4.0945 2.00000
585 -4.0931 2.00000
586 -4.0916 2.00000
587 -4.0761 2.00000
588 -4.0714 2.00000
589 -4.0663 2.00000
590 -4.0596 2.00000
591 -4.0528 2.00000
592 -4.0490 2.00000
593 -4.0365 2.00000
594 -4.0201 2.00000
595 -3.9932 2.00000
596 -3.9828 2.00000
597 -3.9709 2.00000
598 -3.9674 2.00000
599 -3.9538 2.00000
600 -3.9382 2.00000
601 -3.9333 2.00000
602 -3.9183 2.00000
603 -3.9131 2.00000
604 -3.9096 2.00000
605 -3.8974 2.00000
606 -3.8912 2.00000
607 -3.8888 2.00000
608 -3.8800 2.00000
609 -3.8341 2.00000
610 -3.8229 2.00000
611 -3.8185 2.00000
612 -3.8131 2.00000
613 -3.7867 2.00000
614 -3.7489 2.00000
615 -3.7169 2.00000
616 -3.7110 2.00000
617 -3.6981 2.00000
618 -3.6959 2.00000
619 -3.6855 2.00000
620 -3.6825 2.00000
621 -3.6742 2.00000
622 -3.6671 2.00000
623 -3.6555 2.00000
624 -3.6165 2.00000
625 -3.6087 2.00000
626 -3.6067 2.00000
627 -3.6039 2.00000
628 -3.5643 2.00000
629 -3.5428 2.00000
630 -3.5259 2.00000
631 -3.5153 2.00000
632 -3.4896 2.00000
633 -3.4726 2.00000
634 -3.4712 2.00000
635 -3.4677 2.00000
636 -3.4558 2.00000
637 -3.4534 2.00000
638 -3.4425 2.00000
639 -3.4374 2.00000
640 -3.4303 2.00000
641 -3.4142 2.00000
642 -3.4108 2.00000
643 -3.3972 2.00000
644 -3.3966 2.00000
645 -3.3828 2.00000
646 -3.3709 2.00000
647 -3.3556 2.00000
648 -3.3360 2.00000
649 -3.3355 2.00000
650 -3.3167 2.00000
651 -3.3090 2.00000
652 -3.2974 2.00000
653 -3.2879 2.00000
654 -3.2796 2.00000
655 -3.2716 2.00000
656 -3.2629 2.00000
657 -3.2476 2.00000
658 -3.2441 2.00000
659 -3.2292 2.00000
660 -3.2212 2.00000
661 -3.1984 2.00000
662 -3.1905 2.00000
663 -3.1843 2.00000
664 -3.1780 2.00000
665 -3.1681 2.00000
666 -3.1652 2.00000
667 -3.1600 2.00000
668 -3.1581 2.00000
669 -3.1524 2.00000
670 -3.1476 2.00000
671 -3.1348 2.00000
672 -3.1344 2.00000
673 -3.1250 2.00000
674 -3.1209 2.00000
675 -3.0934 2.00000
676 -3.0787 2.00000
677 -3.0554 2.00000
678 -3.0472 2.00000
679 -3.0396 2.00000
680 -3.0215 2.00000
681 -3.0066 2.00000
682 -3.0059 2.00000
683 -2.9933 2.00000
684 -2.9824 2.00000
685 -2.9660 2.00000
686 -2.9619 2.00000
687 -2.9481 2.00000
688 -2.9372 2.00000
689 -2.9334 2.00000
690 -2.9286 2.00000
691 -2.9163 2.00000
692 -2.9107 2.00000
693 -2.8789 2.00000
694 -2.8600 2.00000
695 -2.8404 2.00000
696 -2.8247 2.00000
697 -2.8212 2.00000
698 -2.8113 2.00000
699 -2.8061 2.00000
700 -2.7989 2.00000
701 -2.7948 2.00000
702 -2.7879 2.00000
703 -2.7799 2.00000
704 -2.7713 2.00000
705 -2.7638 2.00000
706 -2.7517 2.00000
707 -2.7447 2.00000
708 -2.7376 2.00000
709 -2.7261 2.00000
710 -2.7187 2.00000
711 -2.7146 2.00000
712 -2.6865 2.00000
713 -2.6700 2.00000
714 -2.6579 2.00000
715 -2.6493 2.00000
716 -2.6412 2.00000
717 -2.6238 2.00000
718 -2.6160 2.00000
719 -2.6018 2.00000
720 -2.5848 2.00000
721 -2.5657 2.00000
722 -2.5606 2.00000
723 -2.5527 2.00000
724 -2.5467 2.00000
725 -2.5411 2.00000
726 -2.5342 2.00000
727 -2.5278 2.00000
728 -2.5128 2.00000
729 -2.5081 2.00000
730 -2.5047 2.00000
731 -2.4965 2.00000
732 -2.4867 2.00000
733 -2.4816 2.00000
734 -2.4727 2.00000
735 -2.4645 2.00000
736 -2.4606 2.00000
737 -2.4511 2.00000
738 -2.4452 2.00000
739 -2.4325 2.00000
740 -2.4251 2.00000
741 -2.4227 2.00000
742 -2.4159 2.00000
743 -2.4048 2.00000
744 -2.4003 2.00000
745 -2.3957 2.00000
746 -2.3836 2.00000
747 -2.3681 2.00000
748 -2.3593 2.00000
749 -2.3445 2.00000
750 -2.3417 2.00000
751 -2.3308 2.00000
752 -2.3235 2.00000
753 -2.3105 2.00000
754 -2.3012 2.00000
755 -2.2950 2.00000
756 -2.2664 2.00000
757 -2.2538 2.00000
758 -2.2484 2.00000
759 -2.2419 2.00000
760 -2.2282 2.00000
761 -2.2238 2.00000
762 -2.2161 2.00000
763 -2.2091 2.00000
764 -2.2069 2.00000
765 -2.1846 2.00000
766 -2.1766 2.00000
767 -2.1550 2.00000
768 -2.1538 2.00000
769 -2.1478 2.00000
770 -2.1384 2.00000
771 -2.1285 2.00000
772 -2.1162 2.00000
773 -2.1014 2.00000
774 -2.0990 2.00000
775 -2.0966 2.00000
776 -2.0773 2.00000
777 -2.0590 2.00000
778 -2.0425 2.00000
779 -2.0364 2.00000
780 -2.0317 2.00000
781 -2.0246 2.00000
782 -2.0231 2.00000
783 -2.0177 2.00000
784 -2.0163 2.00000
785 -2.0115 2.00000
786 -2.0074 2.00000
787 -1.9978 2.00000
788 -1.9928 2.00000
789 -1.9844 2.00000
790 -1.9668 2.00000
791 -1.9618 2.00000
792 -1.9486 2.00000
793 -1.9363 2.00000
794 -1.9325 2.00000
795 -1.8952 2.00000
796 -1.8777 2.00000
797 -1.8602 2.00000
798 -1.8537 2.00000
799 -1.8400 2.00000
800 -1.8344 2.00000
801 -1.8223 2.00000
802 -1.8167 2.00000
803 -1.8072 2.00000
804 -1.8015 2.00000
805 -1.7950 2.00000
806 -1.7858 2.00000
807 -1.7761 2.00000
808 -1.7687 2.00000
809 -1.7674 2.00000
810 -1.7536 2.00000
811 -1.7347 2.00000
812 -1.7309 2.00000
813 -1.7197 2.00000
814 -1.7116 2.00000
815 -1.7103 2.00000
816 -1.6961 2.00000
817 -1.6880 2.00000
818 -1.6661 2.00000
819 -1.6535 2.00000
820 -1.6378 2.00000
821 -1.6316 2.00000
822 -1.6103 2.00000
823 -1.5867 2.00000
824 -1.5772 2.00000
825 -1.5696 2.00000
826 -1.5613 2.00000
827 -1.5518 2.00000
828 -1.5445 2.00000
829 -1.5274 2.00000
830 -1.5225 2.00000
831 -1.5145 2.00000
832 -1.5043 2.00000
833 -1.4963 2.00000
834 -1.4875 2.00000
835 -1.4842 2.00000
836 -1.4827 2.00000
837 -1.4687 2.00000
838 -1.4488 2.00000
839 -1.4465 2.00000
840 -1.4223 2.00000
841 -1.4160 2.00000
842 -1.4013 2.00000
843 -1.3947 2.00000
844 -1.3908 2.00000
845 -1.3891 2.00000
846 -1.3813 2.00000
847 -1.3762 2.00000
848 -1.3556 2.00000
849 -1.3512 2.00000
850 -1.3346 2.00000
851 -1.3301 2.00000
852 -1.3257 2.00000
853 -1.3234 2.00000
854 -1.3141 2.00000
855 -1.3117 2.00000
856 -1.3099 2.00000
857 -1.2981 2.00001
858 -1.2861 2.00001
859 -1.2788 2.00001
860 -1.2663 2.00001
861 -1.2484 2.00003
862 -1.2418 2.00003
863 -1.2355 2.00004
864 -1.2225 2.00006
865 -1.2145 2.00007
866 -1.1997 2.00011
867 -1.1942 2.00013
868 -1.1924 2.00014
869 -1.1821 2.00019
870 -1.1710 2.00025
871 -1.1657 2.00029
872 -1.1615 2.00033
873 -1.1527 2.00042
874 -1.1380 2.00061
875 -1.1367 2.00063
876 -1.1211 2.00093
877 -1.1123 2.00115
878 -1.1054 2.00136
879 -1.1012 2.00150
880 -1.0944 2.00176
881 -1.0892 2.00198
882 -1.0830 2.00227
883 -1.0725 2.00287
884 -1.0687 2.00311
885 -1.0587 2.00385
886 -1.0391 2.00574
887 -1.0242 2.00766
888 -1.0150 2.00909
889 -1.0069 2.01050
890 -1.0046 2.01094
891 -0.9987 2.01213
892 -0.9916 2.01370
893 -0.9735 2.01835
894 -0.9679 2.01999
895 -0.9581 2.02312
896 -0.9485 2.02649
897 -0.9347 2.03183
898 -0.9333 2.03241
899 -0.9197 2.03820
900 -0.8732 2.05919
901 -0.8652 2.06241
902 -0.8509 2.06725
903 -0.8116 2.06886
904 -0.8113 2.06877
905 -0.7552 2.00970
906 -0.7397 1.97354
907 -0.7268 1.93522
908 -0.7212 1.91637
909 -0.7002 1.83109
910 -0.6936 1.79959
911 -0.6429 1.48874
912 -0.6289 1.38323
913 -0.6181 1.29882
914 -0.6143 1.26779
915 -0.6016 1.16337
916 -0.5953 1.11032
917 -0.5690 0.88841
918 -0.5027 0.38273
919 -0.2925 -0.05976
920 0.8799 -0.00000
921 0.9269 -0.00000
922 0.9294 -0.00000
923 1.1175 -0.00000
924 1.1187 -0.00000
925 1.1189 -0.00000
926 1.1198 -0.00000
927 1.1219 -0.00000
928 1.1225 -0.00000
929 1.6130 -0.00000
930 1.6194 -0.00000
931 1.6326 -0.00000
932 1.6345 -0.00000
933 1.6346 -0.00000
934 1.7693 -0.00000
935 1.7697 -0.00000
936 1.7704 -0.00000
937 1.7721 -0.00000
938 1.7729 -0.00000
939 1.8353 -0.00000
940 1.8517 -0.00000
941 1.8585 -0.00000
942 1.8606 -0.00000
943 1.8647 -0.00000
944 1.8668 -0.00000
945 1.9537 -0.00000
946 1.9577 -0.00000
947 1.9951 -0.00000
948 1.9989 -0.00000
949 2.0072 -0.00000
950 2.0117 -0.00000
951 2.0175 -0.00000
952 2.0267 -0.00000
953 2.0315 -0.00000
954 2.0350 -0.00000
955 2.0386 -0.00000
956 2.0480 -0.00000
957 2.0536 -0.00000
958 2.0693 -0.00000
959 2.0708 -0.00000
960 2.0785 -0.00000
961 2.0988 -0.00000
962 2.1098 -0.00000
963 2.1304 -0.00000
964 2.1358 -0.00000
965 2.1376 -0.00000
966 2.1496 -0.00000
967 2.1570 -0.00000
968 2.1618 -0.00000
969 2.1683 -0.00000
970 2.1749 -0.00000
971 2.1798 -0.00000
972 2.1853 -0.00000
973 2.1877 -0.00000
974 2.1919 -0.00000
975 2.1945 -0.00000
976 2.2039 -0.00000
977 2.2168 -0.00000
978 2.2801 -0.00000
979 2.2927 -0.00000
980 2.3058 -0.00000
981 2.3160 -0.00000
982 2.3163 -0.00000
983 2.3404 -0.00000
984 2.3491 -0.00000
985 2.3515 -0.00000
986 2.3649 -0.00000
987 2.3815 -0.00000
988 2.3876 -0.00000
989 2.3989 -0.00000
990 2.4151 -0.00000
991 2.4571 -0.00000
992 2.4595 -0.00000
993 2.4648 -0.00000
994 2.4777 -0.00000
995 2.4957 -0.00000
996 2.4979 -0.00000
997 2.4981 -0.00000
998 2.5010 -0.00000
999 2.5075 -0.00000
1000 2.5100 -0.00000
1001 2.5211 -0.00000
1002 2.5277 -0.00000
1003 2.5390 -0.00000
1004 2.5572 -0.00000
1005 2.5840 -0.00000
1006 2.5889 -0.00000
1007 2.5915 -0.00000
1008 2.5963 -0.00000
1009 2.6024 -0.00000
1010 2.6064 -0.00000
1011 2.6124 -0.00000
1012 2.6294 -0.00000
1013 2.6406 -0.00000
1014 2.6541 -0.00000
1015 2.6672 -0.00000
1016 2.6748 -0.00000
1017 2.6830 -0.00000
1018 2.6866 -0.00000
1019 2.6883 -0.00000
1020 2.6924 -0.00000
1021 2.6933 -0.00000
1022 2.6973 -0.00000
1023 2.7209 -0.00000
1024 2.7256 -0.00000
1025 2.7343 -0.00000
1026 2.7376 -0.00000
1027 2.7432 -0.00000
1028 2.7528 -0.00000
1029 2.7562 -0.00000
1030 2.7649 -0.00000
1031 2.7683 -0.00000
1032 2.7796 -0.00000
1033 2.7857 -0.00000
1034 2.7963 -0.00000
1035 2.8004 -0.00000
1036 2.8021 -0.00000
1037 2.8137 -0.00000
1038 2.8170 -0.00000
1039 2.8228 -0.00000
1040 2.8311 -0.00000
1041 2.8424 -0.00000
1042 2.8506 -0.00000
1043 2.8564 -0.00000
1044 2.8654 -0.00000
1045 2.8689 -0.00000
1046 2.8774 -0.00000
1047 2.8949 -0.00000
1048 2.9007 -0.00000
1049 2.9049 -0.00000
1050 2.9168 -0.00000
1051 2.9223 -0.00000
1052 2.9399 -0.00000
1053 2.9448 -0.00000
1054 2.9515 -0.00000
1055 2.9665 -0.00000
1056 2.9748 -0.00000
1057 2.9812 -0.00000
1058 2.9857 -0.00000
1059 2.9985 -0.00000
1060 3.0006 -0.00000
1061 3.0166 -0.00000
1062 3.0417 -0.00000
1063 3.0456 -0.00000
1064 3.0645 -0.00000
1065 3.0776 -0.00000
1066 3.0831 -0.00000
1067 3.0895 -0.00000
1068 3.0914 -0.00000
1069 3.0939 -0.00000
1070 3.1039 -0.00000
1071 3.1103 -0.00000
1072 3.1183 -0.00000
1073 3.1263 -0.00000
1074 3.1385 -0.00000
1075 3.1402 -0.00000
1076 3.1417 -0.00000
1077 3.1460 -0.00000
1078 3.1490 -0.00000
1079 3.1574 -0.00000
1080 3.1740 -0.00000
1081 3.1969 -0.00000
1082 3.2109 -0.00000
1083 3.2182 -0.00000
1084 3.2306 -0.00000
1085 3.2438 -0.00000
1086 3.2678 -0.00000
1087 3.2722 -0.00000
1088 3.2830 -0.00000
1089 3.2876 -0.00000
1090 3.3006 -0.00000
1091 3.3241 -0.00000
1092 3.3343 -0.00000
1093 3.3433 -0.00000
1094 3.3501 -0.00000
1095 3.3534 -0.00000
1096 3.3649 -0.00000
1097 3.4039 -0.00000
1098 3.4426 -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
-2.951 -23.985 -0.003 -0.019 0.004 0.003 0.016 -0.004
-23.985 11.300 -0.001 0.005 -0.001 -0.000 -0.003 0.001
-0.003 -0.001 -27.565 0.003 -0.035 10.639 -0.002 0.025
-0.019 0.005 0.003 -27.570 -0.003 -0.002 10.642 0.002
0.004 -0.001 -0.035 -0.003 -27.527 0.025 0.002 10.613
0.003 -0.000 10.639 -0.002 0.025 4.926 0.002 -0.012
0.016 -0.003 -0.002 10.642 0.002 0.002 4.925 -0.001
-0.004 0.001 0.025 0.002 10.613 -0.012 -0.001 4.937
-0.025 -0.005 0.004 0.015 -0.002 -0.003 -0.008 0.001
0.002 0.000 -0.015 -0.003 0.015 0.011 0.002 -0.008
-0.010 -0.003 0.001 -0.005 -0.002 -0.000 0.006 0.001
-0.002 -0.000 0.015 0.002 -0.019 -0.008 -0.002 0.014
0.013 0.004 0.002 -0.002 0.002 -0.001 0.001 -0.001
-0.031 -0.006 0.005 0.018 -0.003 -0.003 -0.009 0.002
0.003 0.000 -0.019 -0.004 0.018 0.014 0.002 -0.009
-0.012 -0.003 0.001 -0.007 -0.002 -0.000 0.008 0.002
-0.002 -0.000 0.018 0.003 -0.024 -0.009 -0.002 0.017
0.017 0.004 0.002 -0.003 0.002 -0.001 0.001 -0.002
total augmentation occupancy for first ion, spin component: 1
1.992 -0.094 0.000 -0.001 0.000 0.000 -0.001 0.000 -0.031 0.005 -0.003 -0.002 0.010 0.027 -0.005 0.003
-0.094 1.519 0.000 -0.001 0.000 -0.006 0.166 -0.026 -0.352 0.060 -0.025 -0.017 0.185 0.191 -0.037 -0.005
0.000 0.000 1.971 0.000 -0.000 -0.065 0.001 -0.003 -0.009 0.034 0.004 -0.058 0.001 0.008 -0.029 -0.003
-0.001 -0.001 0.000 1.971 -0.000 0.001 -0.064 -0.000 -0.059 0.003 0.002 -0.002 0.010 0.051 -0.002 -0.003
0.000 0.000 -0.000 -0.000 1.971 -0.003 -0.000 -0.064 -0.002 -0.058 0.004 0.054 0.001 0.002 0.050 -0.003
0.000 -0.006 -0.065 0.001 -0.003 0.185 0.001 -0.012 -0.075 0.242 0.022 -0.399 0.001 0.049 -0.154 -0.014
-0.001 0.166 0.001 -0.064 -0.000 0.001 0.189 -0.001 -0.404 0.017 0.103 -0.018 0.082 0.260 -0.011 -0.063
0.000 -0.026 -0.003 -0.000 -0.064 -0.012 -0.001 0.202 -0.018 -0.390 0.039 0.396 -0.012 0.012 0.257 -0.024
-0.031 -0.352 -0.009 -0.059 -0.002 -0.075 -0.404 -0.018 7.357 -0.011 -2.083 0.281 -0.479 -4.681 0.009 1.466
0.005 0.060 0.034 0.003 -0.058 0.242 0.017 -0.390 -0.011 5.374 -0.150 -3.478 0.011 0.009 -3.361 0.103
-0.003 -0.025 0.004 0.002 0.004 0.022 0.103 0.039 -2.083 -0.150 3.936 0.009 0.057 1.469 0.103 -2.369
-0.002 -0.017 -0.058 -0.002 0.054 -0.399 -0.018 0.396 0.281 -3.478 0.009 6.603 -0.096 -0.194 2.352 -0.004
0.010 0.185 0.001 0.010 0.001 0.001 0.082 -0.012 -0.479 0.011 0.057 -0.096 2.512 0.316 -0.017 -0.055
0.027 0.191 0.008 0.051 0.002 0.049 0.260 0.012 -4.681 0.009 1.469 -0.194 0.316 3.037 -0.007 -1.028
-0.005 -0.037 -0.029 -0.002 0.050 -0.154 -0.011 0.257 0.009 -3.361 0.103 2.352 -0.017 -0.007 2.146 -0.071
0.003 -0.005 -0.003 -0.003 -0.003 -0.014 -0.063 -0.024 1.466 0.103 -2.369 -0.004 -0.055 -1.028 -0.071 1.452
0.002 0.014 0.050 0.002 -0.047 0.260 0.012 -0.255 -0.193 2.354 -0.004 -4.201 0.061 0.135 -1.610 0.003
-0.010 -0.119 -0.001 -0.009 -0.000 -0.001 -0.054 0.006 0.316 -0.017 -0.055 0.061 -1.381 -0.213 0.016 0.045
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 3731.87036 3731.87036 3731.87036
Ewald 698726.47499697739.37436************ -960.50425 -401.65431 69.52007
Hartree748572.78145747687.45151************ -474.04400 -180.70849 -49.43032
E(xc) -9308.85916 -9309.30855 -9312.97364 -2.31064 -1.01003 0.48878
Local ************************************ 1323.78442 539.96847 9.85778
n-local -5973.77956 -5967.43597 -5922.74012 42.26733 -1.93644 -0.23792
augment 5343.85110 5341.65388 5259.99088 4.29617 1.33456 -1.07987
Kinetic 33565.45321 33556.69488 33227.11867 42.12478 44.06144 -25.32891
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -67.4112256 -63.0660798 -134.2003707 -24.3861949 0.0551965 3.7896103
in kB -22.7810058 -21.3126036 -45.3517853 -8.2410911 0.0186531 1.2806641
external PRESSURE = -29.8151316 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
-----------------------------------------------------------------------------------------------
-.126E+02 0.166E+02 -.292E+04 0.122E+02 -.168E+02 0.292E+04 0.373E+00 0.255E+00 -.254E+01 0.180E-04 0.779E-03 0.189E-02
0.907E-02 0.208E+01 0.326E+04 -.268E-02 -.208E+01 -.326E+04 -.706E-02 -.123E-02 0.119E+01 -.165E-03 -.424E-05 0.476E-04
0.155E+01 0.416E+01 -.371E+03 -.123E+01 -.388E+01 0.373E+03 -.310E+00 -.278E+00 -.229E+01 0.105E-03 0.210E-03 0.178E-02
-.579E+01 0.908E+00 0.847E+03 0.578E+01 -.949E+00 -.845E+03 0.218E-02 0.107E-01 -.904E+00 -.148E-03 0.267E-03 0.170E-02
-.131E+00 0.720E+00 0.198E+04 0.754E-01 -.696E+00 -.198E+04 0.189E-01 -.155E-01 -.761E+00 -.851E-05 -.313E-04 0.766E-03
-.979E+01 0.174E+02 -.157E+04 0.993E+01 -.171E+02 0.157E+04 -.126E+00 -.276E+00 0.195E+00 -.253E-03 0.559E-03 0.227E-02
0.210E+00 0.672E+00 0.433E+04 -.216E+00 -.678E+00 -.432E+04 0.520E-02 -.740E-02 -.767E+01 -.111E-03 -.138E-03 -.156E-02
-.760E+02 0.747E+00 -.382E+04 0.746E+02 -.194E+01 0.382E+04 0.143E+01 0.119E+01 0.972E+00 -.901E-03 0.116E-02 0.831E-03
-.539E+00 0.184E+02 -.287E+04 0.445E+00 -.186E+02 0.288E+04 0.718E-01 0.159E+00 -.242E+01 0.194E-03 -.297E-03 0.240E-02
0.163E+01 0.301E+00 0.325E+04 -.161E+01 -.285E+00 -.326E+04 -.117E-01 -.906E-02 0.119E+01 -.179E-03 -.967E-06 0.469E-03
0.936E+00 0.722E+01 -.378E+03 -.732E+00 -.698E+01 0.380E+03 -.198E+00 -.246E+00 -.230E+01 0.290E-04 0.241E-03 0.217E-02
-.627E+00 0.243E+01 0.854E+03 0.454E+00 -.267E+01 -.852E+03 0.830E-01 0.928E-01 -.966E+00 -.230E-03 -.107E-03 0.171E-02
-.854E+00 0.174E+01 0.198E+04 0.840E+00 -.182E+01 -.198E+04 0.151E-01 0.240E-01 -.801E+00 -.564E-04 0.177E-03 0.111E-02
-.939E+00 0.128E+02 -.154E+04 0.118E+01 -.123E+02 0.154E+04 -.232E+00 -.415E+00 0.571E-01 -.305E-03 -.398E-03 0.187E-02
0.369E+00 0.272E+01 0.432E+04 -.381E+00 -.273E+01 -.431E+04 0.117E-01 0.317E-04 -.768E+01 -.135E-03 -.221E-03 -.519E-03
-.885E+02 -.469E+02 -.376E+04 0.870E+02 0.458E+02 0.376E+04 0.158E+01 0.108E+01 0.799E+00 -.375E-03 -.698E-03 0.330E-03
0.150E+02 -.525E+01 -.289E+04 -.145E+02 0.595E+01 0.289E+04 -.474E+00 -.627E+00 -.253E+01 0.770E-04 -.544E-03 0.115E-02
0.956E+00 -.239E+01 0.326E+04 -.948E+00 0.239E+01 -.326E+04 -.593E-02 -.118E-02 0.118E+01 -.140E-03 -.172E-04 -.104E-03
-.166E+01 -.111E+02 -.386E+03 0.141E+01 0.108E+02 0.389E+03 0.257E+00 0.321E+00 -.234E+01 -.371E-04 -.509E-03 0.164E-02
-.136E+01 -.278E+01 0.855E+03 0.132E+01 0.265E+01 -.853E+03 0.259E-01 0.346E-01 -.919E+00 -.152E-03 -.134E-03 0.143E-02
0.206E+00 -.204E+01 0.198E+04 -.175E+00 0.205E+01 -.198E+04 -.659E-02 0.433E-02 -.820E+00 -.472E-04 -.161E-03 0.958E-03
-.994E+01 -.119E+02 -.155E+04 0.990E+01 0.119E+02 0.155E+04 0.479E-01 0.866E-02 0.199E+00 -.273E-03 -.300E-04 0.145E-02
0.734E+00 -.339E+01 0.432E+04 -.728E+00 0.340E+01 -.431E+04 0.304E-02 0.362E-02 -.768E+01 -.881E-04 0.347E-03 -.728E-03
-.412E+02 -.646E+02 -.383E+04 0.405E+02 0.640E+02 0.383E+04 0.640E+00 0.607E+00 0.787E+00 -.397E-03 0.274E-03 0.980E-03
0.179E+02 -.649E+00 -.296E+04 -.183E+02 0.270E+00 0.296E+04 0.360E+00 0.362E+00 -.262E+01 -.442E-03 0.658E-03 0.136E-02
0.752E+00 0.263E+01 0.325E+04 -.751E+00 -.262E+01 -.326E+04 0.809E-02 0.421E-02 0.119E+01 0.330E-04 0.624E-06 0.197E-03
0.233E+01 0.140E+00 -.412E+03 -.205E+01 0.151E+00 0.414E+03 -.275E+00 -.289E+00 -.235E+01 -.288E-03 0.247E-03 0.168E-02
0.317E+01 0.134E+01 0.843E+03 -.338E+01 -.139E+01 -.842E+03 0.809E-01 0.497E-01 -.953E+00 -.689E-05 0.188E-03 0.147E-02
0.186E+00 -.831E+00 0.198E+04 -.210E+00 0.762E+00 -.197E+04 0.642E-03 0.135E-01 -.861E+00 -.108E-03 -.191E-04 0.775E-03
0.269E+02 0.253E+02 -.156E+04 -.263E+02 -.247E+02 0.156E+04 -.553E+00 -.545E+00 0.764E-01 0.101E-03 0.354E-03 0.196E-02
0.172E+01 0.468E+00 0.432E+04 -.174E+01 -.481E+00 -.431E+04 -.261E-02 -.558E-02 -.768E+01 -.276E-03 -.132E-03 -.900E-03
-.405E+02 -.588E+02 -.380E+04 0.390E+02 0.566E+02 0.380E+04 0.144E+01 0.217E+01 0.978E+00 0.518E-03 0.595E-04 0.771E-03
0.337E+02 0.624E+02 -.292E+04 -.335E+02 -.621E+02 0.293E+04 -.179E+00 -.284E+00 -.265E+01 -.576E-03 -.128E-03 0.118E-02
-.521E+00 0.804E-01 0.325E+04 0.520E+00 -.830E-01 -.325E+04 0.922E-02 -.175E-02 0.119E+01 0.328E-04 -.257E-04 0.681E-03
0.392E+01 0.147E+02 -.400E+03 -.371E+01 -.145E+02 0.402E+03 -.204E+00 -.210E+00 -.237E+01 -.326E-03 0.130E-03 0.195E-02
-.147E+01 0.182E+01 0.853E+03 0.149E+01 -.190E+01 -.852E+03 -.101E-02 0.454E-02 -.902E+00 0.240E-05 -.908E-04 0.152E-02
0.800E+00 0.439E+01 0.197E+04 -.800E+00 -.439E+01 -.197E+04 -.341E-02 -.480E-02 -.855E+00 -.142E-03 0.137E-03 0.998E-03
0.824E+01 0.141E+02 -.153E+04 -.799E+01 -.138E+02 0.153E+04 -.240E+00 -.360E+00 0.932E-01 -.958E-04 -.444E-03 0.153E-02
0.272E+01 0.415E+01 0.432E+04 -.272E+01 -.415E+01 -.431E+04 -.143E-02 -.213E-02 -.769E+01 -.254E-03 -.242E-03 0.186E-03
0.124E+01 -.496E+02 -.367E+04 -.240E+01 0.490E+02 0.366E+04 0.945E+00 0.517E+00 0.167E+01 -.183E-03 -.460E-03 0.923E-03
0.172E+02 -.748E+01 -.292E+04 -.170E+02 0.809E+01 0.292E+04 -.288E+00 -.514E+00 -.260E+01 -.493E-03 -.102E-02 0.148E-02
-.141E+00 -.276E+01 0.325E+04 0.143E+00 0.276E+01 -.326E+04 -.390E-02 -.322E-02 0.119E+01 0.443E-04 0.147E-04 0.881E-04
0.297E+01 -.721E+01 -.370E+03 -.288E+01 0.721E+01 0.372E+03 -.917E-01 -.640E-02 -.222E+01 -.255E-03 -.363E-03 0.151E-02
0.927E+00 -.402E+01 0.847E+03 -.782E+00 0.422E+01 -.846E+03 -.602E-01 -.690E-01 -.997E+00 0.872E-05 -.124E-03 0.129E-02
0.393E+00 -.237E+01 0.198E+04 -.459E+00 0.236E+01 -.198E+04 0.195E-01 0.674E-02 -.761E+00 -.141E-03 -.112E-03 0.892E-03
-.247E+02 -.390E+02 -.156E+04 0.240E+02 0.383E+02 0.156E+04 0.696E+00 0.678E+00 -.997E-01 0.222E-03 0.249E-03 0.100E-02
0.254E+01 -.462E+01 0.432E+04 -.255E+01 0.462E+01 -.431E+04 -.599E-04 0.466E-02 -.769E+01 -.282E-03 0.355E-03 -.112E-05
0.103E+03 0.643E+02 -.382E+04 -.100E+03 -.623E+02 0.382E+04 -.219E+01 -.195E+01 0.652E+00 0.987E-04 0.628E-03 0.118E-02
0.664E+01 0.138E+02 -.292E+04 -.601E+01 -.131E+02 0.292E+04 -.629E+00 -.703E+00 -.253E+01 0.104E-03 0.982E-03 0.188E-02
-.824E+00 0.222E+01 0.326E+04 0.828E+00 -.223E+01 -.326E+04 -.455E-02 0.859E-02 0.118E+01 0.832E-04 0.464E-04 -.914E-04
-.101E+01 -.586E+01 -.390E+03 0.618E+00 0.550E+01 0.392E+03 0.396E+00 0.368E+00 -.229E+01 0.112E-03 0.194E-03 0.172E-02
0.666E+00 0.234E+01 0.862E+03 -.552E+00 -.232E+01 -.860E+03 -.227E-01 0.312E-02 -.853E+00 0.161E-03 0.274E-03 0.154E-02
0.227E+00 -.518E+00 0.198E+04 -.198E+00 0.524E+00 -.198E+04 -.808E-02 -.111E-01 -.806E+00 0.128E-03 -.176E-04 0.704E-03
-.473E+01 -.798E+01 -.152E+04 0.456E+01 0.761E+01 0.152E+04 0.156E+00 0.360E+00 0.370E+00 0.251E-03 0.467E-03 0.227E-02
-.193E+01 0.798E+00 0.433E+04 0.195E+01 -.790E+00 -.431E+04 -.549E-02 -.102E-01 -.768E+01 0.366E-03 -.852E-04 -.102E-02
0.526E+02 0.444E+02 -.382E+04 -.519E+02 -.441E+02 0.381E+04 -.716E+00 -.286E+00 0.105E+01 0.515E-03 0.325E-03 0.676E-03
0.165E+01 0.339E+02 -.289E+04 -.156E+01 -.338E+02 0.289E+04 -.138E+00 -.659E-01 -.254E+01 0.452E-03 0.938E-04 0.147E-02
-.115E+01 -.766E+00 0.325E+04 0.114E+01 0.765E+00 -.326E+04 -.610E-02 -.627E-02 0.119E+01 0.135E-03 0.650E-05 0.396E-03
0.108E+02 0.713E+01 -.372E+03 -.106E+02 -.694E+01 0.374E+03 -.229E+00 -.200E+00 -.228E+01 0.282E-03 0.191E-03 0.194E-02
0.132E+01 -.154E+01 0.843E+03 -.118E+01 0.176E+01 -.841E+03 -.776E-01 -.951E-01 -.110E+01 0.267E-03 -.560E-04 0.175E-02
0.142E+01 0.164E+01 0.198E+04 -.143E+01 -.164E+01 -.198E+04 0.688E-02 0.160E-02 -.772E+00 0.170E-03 0.133E-03 0.902E-03
-.153E+02 -.231E+02 -.156E+04 0.147E+02 0.225E+02 0.156E+04 0.490E+00 0.511E+00 -.299E+00 0.309E-03 -.573E-03 0.183E-02
-.308E+01 0.354E+01 0.432E+04 0.309E+01 -.354E+01 -.431E+04 0.299E-02 0.172E-02 -.769E+01 0.388E-03 -.236E-03 -.335E-05
0.943E+02 0.838E+02 -.380E+04 -.910E+02 -.810E+02 0.380E+04 -.306E+01 -.245E+01 0.155E+01 0.747E-03 -.127E-02 0.453E-03
-.828E+01 -.119E+02 -.291E+04 0.783E+01 0.115E+02 0.291E+04 0.410E+00 0.385E+00 -.266E+01 0.598E-03 -.576E-03 0.900E-03
-.829E+00 -.149E+01 0.326E+04 0.831E+00 0.149E+01 -.326E+04 -.889E-03 0.365E-02 0.119E+01 0.133E-03 0.546E-05 -.155E-03
0.629E+00 -.318E+00 -.394E+03 -.378E+00 0.565E+00 0.397E+03 -.267E+00 -.249E+00 -.235E+01 0.307E-03 -.375E-03 0.145E-02
-.287E+00 -.126E+01 0.852E+03 0.215E+00 0.118E+01 -.850E+03 0.193E-01 0.251E-01 -.914E+00 0.145E-03 -.221E-03 0.133E-02
-.360E+00 -.109E+01 0.198E+04 0.340E+00 0.112E+01 -.198E+04 0.337E-02 0.102E-02 -.837E+00 0.196E-03 -.112E-03 0.865E-03
0.244E+02 0.208E+02 -.155E+04 -.238E+02 -.202E+02 0.155E+04 -.623E+00 -.648E+00 0.188E+00 0.152E-03 -.132E-03 0.151E-02
-.326E+01 -.432E+01 0.432E+04 0.327E+01 0.433E+01 -.431E+04 -.659E-03 0.144E-01 -.768E+01 0.415E-03 0.349E-03 -.244E-03
-.856E+02 -.108E+03 -.382E+04 0.839E+02 0.106E+03 0.382E+04 0.164E+01 0.177E+01 0.584E+00 0.155E-03 0.292E-03 0.881E-03
0.603E+02 0.590E+02 -.131E+04 -.653E+02 -.624E+02 0.130E+04 0.495E+01 0.343E+01 0.643E+01 -.688E-04 0.495E-03 0.822E-03
0.144E+01 -.747E+00 0.161E+04 -.195E+01 0.125E+01 -.161E+04 0.280E+01 -.278E+01 -.202E+01 -.118E-03 0.268E-04 0.321E-04
-.117E+01 0.890E+00 0.161E+04 0.169E+01 -.141E+01 -.161E+04 -.280E+01 0.280E+01 -.199E+01 0.192E-04 -.984E-04 -.334E-04
-.453E+02 -.561E+02 -.138E+04 0.470E+02 0.584E+02 0.138E+04 -.164E+01 -.231E+01 0.123E+01 -.233E-03 0.165E-03 0.640E-03
0.348E+02 0.386E+02 -.187E+03 -.368E+02 -.405E+02 0.187E+03 0.205E+01 0.197E+01 0.243E+00 -.233E-04 0.181E-03 0.957E-03
-.297E+02 0.299E+02 0.390E+03 0.310E+02 -.313E+02 -.388E+03 0.676E+00 -.434E+00 -.223E+01 -.686E-04 0.586E-04 0.746E-03
0.263E+02 -.253E+02 0.398E+03 -.273E+02 0.262E+02 -.396E+03 -.917E+00 0.108E+01 -.193E+01 -.107E-04 -.306E-04 0.674E-03
-.590E+02 -.609E+02 -.168E+03 0.628E+02 0.646E+02 0.167E+03 -.372E+01 -.367E+01 0.178E+01 -.114E-03 0.262E-04 0.759E-03
-.465E+01 -.334E+01 0.100E+04 0.464E+01 0.335E+01 -.100E+04 0.174E+01 0.173E+01 -.467E+00 -.483E-04 0.342E-04 0.405E-03
0.238E+02 -.189E+02 -.837E+03 -.262E+02 0.205E+02 0.843E+03 0.238E+01 -.159E+01 -.586E+01 -.160E-03 0.247E-03 0.876E-03
-.305E+02 0.249E+02 -.819E+03 0.327E+02 -.274E+02 0.824E+03 -.223E+01 0.247E+01 -.553E+01 0.325E-04 0.104E-03 0.797E-03
0.233E+01 0.148E+01 0.999E+03 -.231E+01 -.147E+01 -.999E+03 -.174E+01 -.171E+01 -.612E+00 -.716E-04 -.534E-04 0.364E-03
-.723E+02 -.717E+02 0.217E+04 0.774E+02 0.768E+02 -.218E+04 -.548E+01 -.548E+01 0.623E+01 -.509E-05 -.885E-05 -.641E-03
-.458E+02 0.291E+02 -.203E+04 0.494E+02 -.297E+02 0.204E+04 -.359E+01 0.575E+00 -.124E+02 -.229E-03 0.295E-03 0.499E-03
0.264E+02 -.548E+02 -.203E+04 -.269E+02 0.579E+02 0.204E+04 0.435E+00 -.306E+01 -.123E+02 -.643E-04 0.272E-03 0.651E-03
0.740E+02 0.719E+02 0.217E+04 -.792E+02 -.770E+02 -.218E+04 0.549E+01 0.549E+01 0.622E+01 -.243E-03 -.425E-04 -.514E-03
0.614E+02 0.547E+02 -.128E+04 -.661E+02 -.578E+02 0.128E+04 0.469E+01 0.309E+01 0.679E+01 -.214E-03 -.408E-03 0.768E-03
0.194E+01 -.524E-01 0.161E+04 -.244E+01 0.584E+00 -.161E+04 0.279E+01 -.281E+01 -.203E+01 -.776E-04 0.163E-05 0.231E-03
-.133E+01 0.240E+01 0.161E+04 0.185E+01 -.292E+01 -.161E+04 -.280E+01 0.281E+01 -.200E+01 0.229E-06 -.441E-04 0.126E-03
-.595E+02 -.372E+02 -.140E+04 0.619E+02 0.394E+02 0.140E+04 -.245E+01 -.221E+01 -.512E+00 -.458E-03 0.257E-03 0.786E-03
0.374E+02 0.417E+02 -.188E+03 -.393E+02 -.437E+02 0.189E+03 0.189E+01 0.202E+01 -.637E+00 -.102E-03 -.352E-04 0.959E-03
-.292E+02 0.339E+02 0.392E+03 0.305E+02 -.352E+02 -.390E+03 0.603E+00 -.550E+00 -.229E+01 -.113E-03 0.237E-04 0.809E-03
0.269E+02 -.256E+02 0.393E+03 -.283E+02 0.267E+02 -.391E+03 -.492E+00 0.897E+00 -.236E+01 -.285E-04 0.134E-03 0.846E-03
-.575E+02 -.490E+02 -.171E+03 0.610E+02 0.524E+02 0.169E+03 -.349E+01 -.337E+01 0.186E+01 -.144E-03 0.143E-03 0.995E-03
-.354E+01 -.252E+01 0.100E+04 0.353E+01 0.249E+01 -.100E+04 0.174E+01 0.177E+01 -.492E+00 -.578E-04 0.349E-04 0.559E-03
0.310E+02 -.109E+02 -.821E+03 -.336E+02 0.125E+02 0.827E+03 0.262E+01 -.159E+01 -.544E+01 -.202E-03 -.925E-04 0.963E-03
-.259E+02 0.291E+02 -.808E+03 0.277E+02 -.312E+02 0.813E+03 -.177E+01 0.214E+01 -.501E+01 -.298E-04 0.150E-03 0.125E-02
0.236E+01 0.428E+01 0.998E+03 -.234E+01 -.426E+01 -.997E+03 -.176E+01 -.175E+01 -.524E+00 -.882E-04 0.690E-04 0.467E-03
-.717E+02 -.723E+02 0.217E+04 0.768E+02 0.775E+02 -.218E+04 -.548E+01 -.549E+01 0.620E+01 -.633E-04 0.398E-04 -.703E-04
-.289E+02 0.240E+02 -.199E+04 0.309E+02 -.234E+02 0.200E+04 -.198E+01 -.647E+00 -.119E+02 -.240E-03 -.183E-03 0.246E-03
-.325E+02 -.254E+02 -.198E+04 0.362E+02 0.274E+02 0.199E+04 -.376E+01 -.203E+01 -.109E+02 -.252E-03 0.122E-03 0.460E-03
0.743E+02 0.752E+02 0.217E+04 -.795E+02 -.803E+02 -.218E+04 0.549E+01 0.549E+01 0.620E+01 -.128E-03 -.120E-03 -.161E-03
0.426E+02 0.404E+02 -.131E+04 -.456E+02 -.437E+02 0.130E+04 0.300E+01 0.334E+01 0.519E+01 -.806E-04 -.130E-03 0.598E-03
0.200E+01 -.288E+01 0.161E+04 -.252E+01 0.341E+01 -.161E+04 0.281E+01 -.280E+01 -.200E+01 -.109E-03 0.343E-04 0.725E-04
-.584E+00 0.487E+00 0.161E+04 0.112E+01 -.986E+00 -.161E+04 -.281E+01 0.278E+01 -.201E+01 -.408E-04 -.796E-05 0.169E-03
-.717E+02 -.631E+02 -.138E+04 0.755E+02 0.661E+02 0.139E+04 -.381E+01 -.293E+01 -.107E+01 -.105E-03 -.274E-03 0.624E-03
0.571E+02 0.537E+02 -.177E+03 -.608E+02 -.573E+02 0.176E+03 0.368E+01 0.356E+01 0.700E+00 -.300E-04 -.107E-03 0.761E-03
-.254E+02 0.243E+02 0.396E+03 0.264E+02 -.255E+02 -.395E+03 0.101E+01 -.766E+00 -.215E+01 -.102E-03 -.947E-04 0.661E-03
0.286E+02 -.304E+02 0.394E+03 -.297E+02 0.318E+02 -.392E+03 -.756E+00 0.633E+00 -.234E+01 -.700E-04 -.133E-03 0.779E-03
-.476E+02 -.476E+02 -.157E+03 0.507E+02 0.507E+02 0.154E+03 -.313E+01 -.310E+01 0.239E+01 -.121E-03 -.139E-03 0.826E-03
-.262E+01 -.396E+01 0.100E+04 0.260E+01 0.393E+01 -.100E+04 0.174E+01 0.175E+01 -.554E+00 -.166E-04 -.480E-04 0.400E-03
0.275E+02 -.288E+02 -.815E+03 -.297E+02 0.308E+02 0.820E+03 0.221E+01 -.199E+01 -.489E+01 -.212E-03 -.199E-03 0.684E-03
-.170E+02 0.195E+02 -.810E+03 0.187E+02 -.214E+02 0.816E+03 -.173E+01 0.185E+01 -.589E+01 -.739E-04 -.276E-03 0.825E-03
0.405E+01 0.341E+01 0.100E+04 -.405E+01 -.344E+01 -.100E+04 -.170E+01 -.168E+01 -.574E+00 -.667E-04 -.318E-04 0.500E-03
-.719E+02 -.748E+02 0.217E+04 0.770E+02 0.799E+02 -.218E+04 -.549E+01 -.549E+01 0.621E+01 -.796E-04 0.197E-03 -.470E-03
-.506E+02 -.104E+02 -.200E+04 0.517E+02 0.124E+02 0.202E+04 -.105E+01 -.209E+01 -.115E+02 -.138E-03 -.161E-03 0.500E-03
-.279E+02 -.834E+02 -.197E+04 0.295E+02 0.874E+02 0.198E+04 -.162E+01 -.393E+01 -.117E+02 -.109E-03 -.268E-03 0.366E-03
0.748E+02 0.717E+02 0.217E+04 -.799E+02 -.768E+02 -.218E+04 0.549E+01 0.547E+01 0.618E+01 -.150E-03 0.140E-03 0.822E-04
0.585E+02 0.663E+02 -.130E+04 -.619E+02 -.709E+02 0.130E+04 0.339E+01 0.462E+01 0.708E+01 0.190E-04 0.256E-03 0.687E-03
0.132E+01 -.581E+00 0.161E+04 -.183E+01 0.110E+01 -.161E+04 0.279E+01 -.281E+01 -.200E+01 0.295E-04 0.315E-04 0.531E-04
-.880E+00 0.335E+00 0.161E+04 0.138E+01 -.860E+00 -.161E+04 -.279E+01 0.280E+01 -.202E+01 0.318E-05 -.554E-04 0.473E-04
-.580E+02 -.669E+02 -.131E+04 0.624E+02 0.714E+02 0.130E+04 -.447E+01 -.444E+01 0.680E+01 0.177E-03 0.328E-03 0.621E-03
0.374E+02 0.364E+02 -.190E+03 -.389E+02 -.380E+02 0.190E+03 0.160E+01 0.160E+01 0.914E-01 -.645E-04 0.119E-03 0.858E-03
-.265E+02 0.258E+02 0.392E+03 0.278E+02 -.269E+02 -.391E+03 0.716E+00 -.812E+00 -.214E+01 0.486E-04 0.482E-04 0.673E-03
0.317E+02 -.313E+02 0.388E+03 -.331E+02 0.326E+02 -.386E+03 -.433E+00 0.602E+00 -.247E+01 -.481E-04 -.969E-05 0.636E-03
-.312E+02 -.349E+02 -.184E+03 0.326E+02 0.363E+02 0.184E+03 -.142E+01 -.140E+01 0.190E+00 0.304E-04 0.107E-04 0.745E-03
-.240E+01 -.287E+01 0.998E+03 0.239E+01 0.286E+01 -.998E+03 0.177E+01 0.176E+01 -.540E+00 -.217E-04 0.346E-04 0.388E-03
0.302E+02 -.191E+02 -.816E+03 -.322E+02 0.211E+02 0.821E+03 0.210E+01 -.198E+01 -.520E+01 0.109E-03 0.190E-03 0.970E-03
-.246E+02 0.145E+02 -.824E+03 0.269E+02 -.163E+02 0.829E+03 -.233E+01 0.178E+01 -.510E+01 -.618E-04 0.184E-03 0.663E-03
0.383E+01 0.268E+01 0.100E+04 -.382E+01 -.267E+01 -.100E+04 -.172E+01 -.174E+01 -.574E+00 0.383E-04 -.298E-04 0.348E-03
-.725E+02 -.713E+02 0.217E+04 0.776E+02 0.764E+02 -.218E+04 -.548E+01 -.548E+01 0.621E+01 0.248E-04 -.497E-04 -.274E-03
-.707E+02 -.306E+02 -.198E+04 0.735E+02 0.343E+02 0.200E+04 -.277E+01 -.377E+01 -.110E+02 0.197E-03 0.181E-03 0.503E-03
0.916E+02 0.197E+02 -.203E+04 -.956E+02 -.208E+02 0.204E+04 0.400E+01 0.102E+01 -.122E+02 -.127E-03 0.245E-03 0.651E-03
0.723E+02 0.719E+02 0.217E+04 -.774E+02 -.770E+02 -.218E+04 0.548E+01 0.548E+01 0.622E+01 0.500E-04 -.311E-04 -.378E-03
0.592E+02 0.623E+02 -.128E+04 -.626E+02 -.661E+02 0.128E+04 0.334E+01 0.368E+01 0.620E+01 -.865E-04 -.113E-03 0.712E-03
0.865E+00 -.577E+00 0.161E+04 -.139E+01 0.110E+01 -.161E+04 0.280E+01 -.280E+01 -.200E+01 0.111E-03 -.415E-04 0.232E-03
-.683E+00 0.289E+01 0.161E+04 0.120E+01 -.341E+01 -.161E+04 -.280E+01 0.279E+01 -.203E+01 -.171E-04 -.460E-05 0.155E-03
-.462E+02 -.519E+02 -.139E+04 0.485E+02 0.553E+02 0.139E+04 -.229E+01 -.342E+01 -.207E+01 0.155E-03 0.271E-04 0.763E-03
0.403E+02 0.461E+02 -.174E+03 -.424E+02 -.483E+02 0.173E+03 0.202E+01 0.215E+01 0.874E+00 -.502E-04 -.914E-05 0.880E-03
-.258E+02 0.291E+02 0.395E+03 0.269E+02 -.303E+02 -.393E+03 0.876E+00 -.717E+00 -.219E+01 0.610E-04 0.402E-04 0.743E-03
0.316E+02 -.266E+02 0.389E+03 -.330E+02 0.280E+02 -.386E+03 -.515E+00 0.545E+00 -.241E+01 -.529E-04 0.962E-04 0.747E-03
-.464E+02 -.491E+02 -.169E+03 0.497E+02 0.526E+02 0.168E+03 -.329E+01 -.343E+01 0.180E+01 0.403E-04 0.120E-03 0.913E-03
-.284E+01 -.147E+01 0.999E+03 0.283E+01 0.145E+01 -.999E+03 0.175E+01 0.176E+01 -.535E+00 -.330E-04 0.179E-04 0.515E-03
0.305E+02 -.185E+02 -.807E+03 -.331E+02 0.203E+02 0.812E+03 0.257E+01 -.190E+01 -.490E+01 0.130E-03 -.524E-04 0.929E-03
-.126E+02 0.387E+02 -.828E+03 0.140E+02 -.411E+02 0.833E+03 -.143E+01 0.246E+01 -.584E+01 -.139E-03 0.980E-04 0.957E-03
0.434E+01 0.460E+01 0.999E+03 -.434E+01 -.458E+01 -.998E+03 -.171E+01 -.174E+01 -.516E+00 0.275E-04 0.614E-04 0.416E-03
-.724E+02 -.720E+02 0.217E+04 0.775E+02 0.771E+02 -.217E+04 -.548E+01 -.549E+01 0.618E+01 -.982E-04 -.116E-03 0.318E-03
-.677E+02 0.359E+02 -.192E+04 0.705E+02 -.346E+02 0.193E+04 -.287E+01 -.126E+01 -.938E+01 0.109E-03 -.124E-03 0.411E-03
0.301E+02 -.195E+02 -.200E+04 -.304E+02 0.230E+02 0.201E+04 0.270E+00 -.358E+01 -.120E+02 -.109E-03 0.856E-04 0.278E-03
0.722E+02 0.754E+02 0.217E+04 -.773E+02 -.806E+02 -.218E+04 0.548E+01 0.549E+01 0.620E+01 0.175E-03 -.945E-04 -.171E-04
0.574E+02 0.431E+02 -.139E+04 -.601E+02 -.459E+02 0.139E+04 0.273E+01 0.275E+01 -.282E+01 -.136E-03 -.111E-03 0.583E-03
0.610E+00 -.258E+01 0.161E+04 -.114E+01 0.310E+01 -.161E+04 0.281E+01 -.279E+01 -.202E+01 0.816E-04 0.886E-05 0.484E-04
-.114E+01 0.507E+00 0.161E+04 0.165E+01 -.102E+01 -.161E+04 -.279E+01 0.280E+01 -.200E+01 -.705E-04 0.412E-04 0.259E-03
-.544E+02 -.552E+02 -.136E+04 0.571E+02 0.570E+02 0.136E+04 -.265E+01 -.176E+01 -.724E+00 0.542E-04 -.405E-03 0.668E-03
0.431E+02 0.375E+02 -.173E+03 -.458E+02 -.401E+02 0.172E+03 0.270E+01 0.260E+01 0.118E+01 -.271E-04 -.787E-04 0.642E-03
-.292E+02 0.293E+02 0.391E+03 0.305E+02 -.307E+02 -.389E+03 0.575E+00 -.648E+00 -.236E+01 0.443E-04 -.876E-04 0.631E-03
0.251E+02 -.253E+02 0.399E+03 -.262E+02 0.262E+02 -.397E+03 -.807E+00 0.106E+01 -.195E+01 -.622E-04 -.840E-04 0.683E-03
-.574E+02 -.554E+02 -.168E+03 0.609E+02 0.589E+02 0.166E+03 -.351E+01 -.349E+01 0.149E+01 0.603E-04 -.150E-03 0.764E-03
-.379E+01 -.541E+01 0.100E+04 0.380E+01 0.541E+01 -.100E+04 0.172E+01 0.173E+01 -.492E+00 -.262E-04 -.525E-04 0.393E-03
0.176E+02 -.323E+02 -.816E+03 -.194E+02 0.346E+02 0.821E+03 0.179E+01 -.229E+01 -.509E+01 0.156E-03 -.109E-03 0.588E-03
-.183E+02 0.251E+02 -.808E+03 0.201E+02 -.274E+02 0.814E+03 -.179E+01 0.231E+01 -.542E+01 -.160E-03 -.284E-03 0.750E-03
0.222E+01 0.240E+01 0.999E+03 -.219E+01 -.237E+01 -.999E+03 -.176E+01 -.179E+01 -.498E+00 0.564E-04 -.385E-04 0.486E-03
-.726E+02 -.755E+02 0.217E+04 0.777E+02 0.806E+02 -.218E+04 -.548E+01 -.549E+01 0.620E+01 -.617E-04 0.143E-03 -.984E-04
0.314E+02 0.457E+02 -.200E+04 -.333E+02 -.488E+02 0.202E+04 0.190E+01 0.315E+01 -.121E+02 0.907E-04 -.128E-03 0.464E-03
0.299E+02 -.986E+02 -.197E+04 -.280E+02 0.102E+03 0.198E+04 -.188E+01 -.348E+01 -.109E+02 -.192E-03 -.340E-03 0.498E-03
0.717E+02 0.715E+02 0.217E+04 -.769E+02 -.766E+02 -.218E+04 0.549E+01 0.548E+01 0.619E+01 0.239E-03 0.201E-03 0.198E-03
0.523E+02 0.528E+02 -.136E+04 -.547E+02 -.551E+02 0.136E+04 0.248E+01 0.240E+01 0.963E+00 0.809E-04 0.237E-03 0.821E-03
0.981E+00 -.556E+00 0.161E+04 -.150E+01 0.107E+01 -.161E+04 0.281E+01 -.281E+01 -.200E+01 -.608E-04 0.551E-04 -.302E-04
-.169E+01 0.974E+00 0.161E+04 0.221E+01 -.149E+01 -.161E+04 -.280E+01 0.279E+01 -.200E+01 0.130E-03 -.641E-04 -.370E-04
-.551E+02 -.453E+02 -.139E+04 0.576E+02 0.470E+02 0.139E+04 -.253E+01 -.171E+01 -.188E+01 -.168E-05 0.134E-03 0.706E-03
0.655E+02 0.646E+02 -.168E+03 -.698E+02 -.689E+02 0.166E+03 0.430E+01 0.428E+01 0.142E+01 0.746E-04 0.137E-03 0.898E-03
-.270E+02 0.296E+02 0.396E+03 0.280E+02 -.308E+02 -.394E+03 0.910E+00 -.823E+00 -.229E+01 0.445E-04 0.958E-04 0.705E-03
0.267E+02 -.294E+02 0.393E+03 -.279E+02 0.307E+02 -.391E+03 -.761E+00 0.678E+00 -.224E+01 0.551E-04 -.213E-04 0.632E-03
-.571E+02 -.554E+02 -.171E+03 0.610E+02 0.592E+02 0.170E+03 -.395E+01 -.385E+01 0.144E+01 0.505E-04 -.395E-04 0.781E-03
-.258E+01 -.210E+01 0.100E+04 0.257E+01 0.210E+01 -.100E+04 0.173E+01 0.174E+01 -.546E+00 0.620E-04 0.535E-04 0.353E-03
0.212E+02 -.217E+02 -.807E+03 -.233E+02 0.238E+02 0.812E+03 0.212E+01 -.211E+01 -.500E+01 0.567E-04 0.295E-03 0.972E-03
-.167E+02 0.253E+02 -.819E+03 0.185E+02 -.273E+02 0.824E+03 -.174E+01 0.200E+01 -.527E+01 0.847E-04 0.121E-03 0.816E-03
0.337E+01 0.326E+01 0.100E+04 -.337E+01 -.325E+01 -.100E+04 -.174E+01 -.174E+01 -.491E+00 0.330E-04 -.459E-04 0.336E-03
-.740E+02 -.715E+02 0.217E+04 0.792E+02 0.766E+02 -.218E+04 -.549E+01 -.548E+01 0.622E+01 0.238E-03 -.158E-04 -.537E-03
0.128E+02 0.812E+02 -.201E+04 -.155E+02 -.841E+02 0.202E+04 0.270E+01 0.294E+01 -.116E+02 0.631E-04 0.318E-03 0.635E-03
-.228E+02 -.812E+02 -.202E+04 0.239E+02 0.849E+02 0.204E+04 -.107E+01 -.371E+01 -.119E+02 0.944E-04 0.378E-03 0.579E-03
0.725E+02 0.723E+02 0.218E+04 -.776E+02 -.774E+02 -.218E+04 0.548E+01 0.548E+01 0.623E+01 -.679E-04 -.881E-04 -.761E-03
0.458E+02 0.594E+02 -.138E+04 -.480E+02 -.623E+02 0.138E+04 0.228E+01 0.291E+01 -.263E+01 0.349E-03 -.293E-03 0.762E-03
0.975E+00 -.934E+00 0.161E+04 -.149E+01 0.145E+01 -.161E+04 0.281E+01 -.279E+01 -.200E+01 -.166E-04 0.280E-04 0.216E-03
-.168E+01 0.243E+01 0.161E+04 0.220E+01 -.295E+01 -.161E+04 -.280E+01 0.281E+01 -.199E+01 0.101E-03 -.380E-05 0.516E-04
-.629E+02 -.373E+02 -.131E+04 0.673E+02 0.398E+02 0.130E+04 -.437E+01 -.253E+01 0.634E+01 0.248E-03 0.334E-03 0.871E-03
0.339E+02 0.324E+02 -.175E+03 -.357E+02 -.342E+02 0.175E+03 0.180E+01 0.181E+01 0.879E+00 0.159E-03 -.162E-04 0.939E-03
-.253E+02 0.271E+02 0.395E+03 0.263E+02 -.284E+02 -.393E+03 0.963E+00 -.637E+00 -.212E+01 0.655E-04 0.587E-04 0.850E-03
0.296E+02 -.255E+02 0.398E+03 -.308E+02 0.265E+02 -.396E+03 -.861E+00 0.958E+00 -.197E+01 0.115E-03 0.115E-03 0.758E-03
-.597E+02 -.568E+02 -.166E+03 0.636E+02 0.605E+02 0.165E+03 -.382E+01 -.372E+01 0.138E+01 0.851E-04 0.181E-03 0.996E-03
-.365E+01 -.389E+01 0.100E+04 0.365E+01 0.389E+01 -.100E+04 0.173E+01 0.171E+01 -.522E+00 0.724E-04 0.922E-05 0.502E-03
0.245E+02 -.268E+02 -.800E+03 -.266E+02 0.291E+02 0.805E+03 0.209E+01 -.226E+01 -.475E+01 0.726E-04 -.686E-04 0.112E-02
-.238E+02 0.298E+02 -.819E+03 0.262E+02 -.320E+02 0.824E+03 -.236E+01 0.220E+01 -.542E+01 0.178E-03 0.134E-03 0.105E-02
0.247E+01 0.368E+01 0.100E+04 -.246E+01 -.368E+01 -.100E+04 -.173E+01 -.170E+01 -.593E+00 -.257E-05 0.812E-04 0.452E-03
-.747E+02 -.725E+02 0.217E+04 0.799E+02 0.776E+02 -.218E+04 -.549E+01 -.548E+01 0.620E+01 0.103E-03 -.100E-03 -.149E-04
0.182E+02 0.749E+02 -.197E+04 -.199E+02 -.776E+02 0.198E+04 0.165E+01 0.263E+01 -.105E+02 0.287E-03 -.297E-03 0.349E-03
0.572E+02 0.861E+01 -.201E+04 -.604E+02 -.887E+01 0.202E+04 0.315E+01 0.325E+00 -.120E+02 0.186E-03 0.796E-04 0.309E-03
0.722E+02 0.747E+02 0.217E+04 -.774E+02 -.798E+02 -.218E+04 0.548E+01 0.550E+01 0.622E+01 -.619E-04 -.220E-03 -.409E-03
0.568E+02 0.467E+02 -.130E+04 -.609E+02 -.505E+02 0.129E+04 0.406E+01 0.372E+01 0.720E+01 0.165E-03 -.605E-04 0.541E-03
0.113E+01 -.227E+01 0.161E+04 -.164E+01 0.279E+01 -.161E+04 0.279E+01 -.280E+01 -.201E+01 -.240E-04 0.397E-04 0.795E-05
-.204E+01 0.337E+00 0.161E+04 0.254E+01 -.855E+00 -.161E+04 -.279E+01 0.280E+01 -.201E+01 0.614E-04 0.483E-04 0.120E-03
-.551E+02 -.580E+02 -.131E+04 0.590E+02 0.614E+02 0.131E+04 -.400E+01 -.347E+01 0.530E+01 0.147E-03 -.458E-03 0.618E-03
0.410E+02 0.400E+02 -.178E+03 -.430E+02 -.421E+02 0.177E+03 0.206E+01 0.203E+01 0.735E+00 0.131E-03 -.132E-03 0.743E-03
-.291E+02 0.264E+02 0.394E+03 0.304E+02 -.276E+02 -.392E+03 0.634E+00 -.712E+00 -.224E+01 0.677E-05 -.133E-03 0.685E-03
0.290E+02 -.283E+02 0.392E+03 -.303E+02 0.296E+02 -.390E+03 -.653E+00 0.625E+00 -.224E+01 0.109E-03 -.757E-04 0.740E-03
-.299E+02 -.328E+02 -.186E+03 0.312E+02 0.341E+02 0.187E+03 -.134E+01 -.134E+01 -.255E+00 0.773E-04 -.192E-03 0.856E-03
-.324E+01 -.366E+01 0.100E+04 0.322E+01 0.366E+01 -.100E+04 0.175E+01 0.172E+01 -.563E+00 0.920E-04 -.588E-04 0.371E-03
0.314E+02 -.212E+02 -.813E+03 -.339E+02 0.230E+02 0.818E+03 0.246E+01 -.184E+01 -.486E+01 0.338E-04 -.192E-03 0.743E-03
-.242E+02 0.142E+02 -.818E+03 0.259E+02 -.158E+02 0.824E+03 -.171E+01 0.158E+01 -.550E+01 0.171E-03 -.252E-03 0.743E-03
0.356E+01 0.276E+01 0.100E+04 -.355E+01 -.273E+01 -.100E+04 -.176E+01 -.177E+01 -.558E+00 0.481E-04 -.404E-04 0.525E-03
-.743E+02 -.749E+02 0.217E+04 0.794E+02 0.800E+02 -.218E+04 -.548E+01 -.549E+01 0.622E+01 0.112E-03 0.832E-04 -.400E-03
-.578E+02 -.456E+02 -.201E+04 0.608E+02 0.470E+02 0.202E+04 -.296E+01 -.146E+01 -.124E+02 0.125E-03 -.104E-03 0.494E-03
0.600E+02 -.227E+02 -.197E+04 -.631E+02 0.235E+02 0.198E+04 0.305E+01 -.975E+00 -.104E+02 0.182E-03 -.388E-03 0.288E-03
0.723E+02 0.718E+02 0.217E+04 -.774E+02 -.769E+02 -.218E+04 0.548E+01 0.548E+01 0.621E+01 0.181E-04 0.900E-04 -.219E-03
0.113E+03 0.341E+02 -.203E+04 -.120E+03 -.370E+02 0.204E+04 0.642E+01 0.309E+01 -.849E+01 0.922E-04 -.105E-03 -.306E-03
0.184E+02 0.959E+02 -.219E+04 0.249E+01 -.120E+03 0.220E+04 -.211E+02 0.247E+02 -.565E+01 -.192E-03 0.239E-03 0.285E-03
0.632E+02 0.120E+02 -.215E+04 -.789E+02 0.167E+02 0.215E+04 0.158E+02 -.292E+02 -.121E+01 -.330E-03 -.313E-03 0.278E-04
0.555E+02 -.260E+02 -.218E+04 -.823E+02 0.458E+02 0.218E+04 0.268E+02 -.198E+02 0.405E+00 -.170E-03 0.116E-03 0.505E-03
0.712E+02 0.512E+02 -.218E+04 -.901E+02 -.278E+02 0.219E+04 0.188E+02 -.233E+02 -.602E+01 0.261E-04 -.427E-05 0.230E-03
-.201E+02 -.800E+02 -.218E+04 -.552E+01 0.976E+02 0.219E+04 0.255E+02 -.176E+02 -.352E+01 0.636E-04 0.297E-03 0.461E-03
-.255E+02 -.304E+02 -.216E+04 0.215E+02 0.635E+02 0.216E+04 0.405E+01 -.333E+02 0.249E+01 0.272E-03 0.897E-04 0.232E-03
-.551E+02 -.924E+02 -.217E+04 0.314E+02 0.109E+03 0.218E+04 0.234E+02 -.171E+02 -.623E+01 0.205E-03 -.267E-03 0.115E-03
0.478E+02 -.197E+02 -.218E+04 -.677E+02 0.447E+02 0.219E+04 0.199E+02 -.249E+02 -.112E+01 0.191E-03 0.173E-03 0.482E-03
-.630E+02 -.930E+02 -.168E+04 0.611E+02 0.127E+03 0.169E+04 0.192E+01 -.346E+02 -.794E+01 -.192E-05 -.208E-03 -.434E-03
0.302E+01 -.126E+00 -.804E+03 -.103E+02 0.209E+01 0.815E+03 0.759E+01 -.200E+01 -.115E+02 -.375E-04 -.132E-04 -.565E-03
0.528E+02 0.822E+02 -.785E+03 -.520E+02 -.817E+02 0.784E+03 -.155E+01 -.934E+00 0.665E+00 -.177E-03 -.217E-03 -.513E-03
-.327E+02 -.276E+02 -.563E+03 0.324E+02 0.274E+02 0.562E+03 0.148E+00 0.390E+00 0.199E+01 0.104E-03 0.524E-04 -.739E-03
0.552E+02 -.857E+02 -.886E+03 -.545E+02 0.851E+02 0.885E+03 -.179E+01 0.737E+00 0.696E+00 -.150E-03 0.144E-03 -.405E-03
-.106E+03 0.103E+03 -.106E+04 0.110E+03 -.105E+03 0.106E+04 -.257E+01 0.579E+01 -.383E+01 0.137E-03 -.891E-04 -.330E-03
0.420E+02 0.284E+02 -.203E+03 -.455E+02 -.298E+02 0.198E+03 0.329E+01 0.118E+01 0.449E+01 -.624E-04 -.492E-04 -.857E-04
-.209E+02 0.623E+02 -.194E+03 0.246E+02 -.673E+02 0.195E+03 -.321E+01 0.468E+01 -.870E+00 -.215E-04 -.833E-04 -.115E-03
0.449E+02 0.137E+02 -.185E+03 -.479E+02 -.133E+02 0.189E+03 0.324E+01 -.593E-01 -.405E+01 -.751E-04 -.734E-04 -.160E-03
-.372E+02 0.413E+02 -.139E+03 0.412E+02 -.463E+02 0.140E+03 -.337E+01 0.456E+01 -.125E+01 0.540E-04 -.352E-04 -.186E-03
-.359E+02 -.577E+02 -.139E+03 0.395E+02 0.630E+02 0.138E+03 -.301E+01 -.489E+01 0.868E+00 0.520E-04 0.608E-04 -.167E-03
0.237E+02 -.130E+02 -.123E+03 -.266E+02 0.137E+02 0.127E+03 0.274E+01 -.754E+00 -.427E+01 0.613E-05 0.275E-04 -.210E-03
0.456E+02 -.226E+02 -.214E+03 -.486E+02 0.231E+02 0.218E+03 0.327E+01 -.660E+00 -.396E+01 -.713E-04 0.644E-04 -.125E-03
-.162E+02 -.662E+02 -.222E+03 0.193E+02 0.717E+02 0.221E+03 -.269E+01 -.508E+01 0.823E+00 -.288E-04 0.570E-04 -.702E-04
0.411E+02 -.103E+02 -.228E+03 -.447E+02 0.951E+01 0.223E+03 0.335E+01 0.740E+00 0.452E+01 -.387E-04 0.143E-04 -.581E-04
0.761E+01 0.188E+02 -.265E+03 -.101E+02 -.205E+02 0.261E+03 0.334E+01 0.107E+01 0.532E+01 -.133E-04 -.252E-04 -.296E-04
0.574E+02 -.382E+02 -.365E+03 -.634E+02 0.426E+02 0.367E+03 0.609E+01 -.453E+01 -.235E+01 0.308E-04 0.488E-05 -.851E-05
-.162E+02 0.776E+02 -.362E+03 0.181E+02 -.840E+02 0.365E+03 -.215E+01 0.681E+01 -.309E+01 -.595E-04 -.612E-04 -.250E-04
-.490E+02 0.445E+02 -.368E+03 0.541E+02 -.495E+02 0.372E+03 -.508E+01 0.504E+01 -.407E+01 -.312E-04 0.221E-04 0.625E-04
-.266E+02 0.664E+02 -.364E+03 0.299E+02 -.735E+02 0.367E+03 -.324E+01 0.702E+01 -.224E+01 0.612E-05 0.416E-04 0.282E-04
-.697E+02 0.169E+02 -.368E+03 0.769E+02 -.195E+02 0.370E+03 -.720E+01 0.261E+01 -.263E+01 0.310E-04 0.479E-04 0.720E-04
-.169E+02 0.747E+02 -.374E+03 0.187E+02 -.811E+02 0.378E+03 -.187E+01 0.663E+01 -.407E+01 0.271E-04 0.286E-04 0.308E-04
-.676E+02 0.157E+02 -.362E+03 0.750E+02 -.181E+02 0.363E+03 -.736E+01 0.234E+01 -.187E+01 -.200E-04 -.408E-04 -.274E-05
-.312E+02 0.590E+02 -.371E+03 0.344E+02 -.657E+02 0.374E+03 -.320E+01 0.670E+01 -.335E+01 0.446E-04 0.168E-05 0.758E-04
0.200E+01 0.731E+02 -.255E+03 -.460E+01 -.814E+02 0.254E+03 0.184E+01 0.637E+01 0.686E+00 0.396E-04 -.390E-04 -.590E-04
-.614E+02 0.793E+01 -.261E+03 0.657E+02 -.778E+01 0.259E+03 -.480E+01 -.560E+00 0.196E+01 0.451E-04 -.234E-04 -.486E-04
-.283E+02 -.104E+02 -.251E+03 0.286E+02 0.123E+02 0.256E+03 -.690E+00 -.240E+01 -.504E+01 0.621E-04 -.236E-04 -.114E-03
-----------------------------------------------------------------------------------------------
-.975E+02 0.148E+03 0.393E+03 0.309E-11 -.139E-11 0.423E-10 0.975E+02 -.148E+03 -.393E+03 0.906E-04 0.713E-04 0.138E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.81078 2.25610 14.41824 -0.005877 -0.000352 0.014569
2.35061 4.61034 6.76620 -0.000846 0.000607 -2.169845
0.07460 2.31376 11.32528 0.011015 -0.000339 -0.009757
2.35061 4.61034 9.70819 -0.014293 -0.030487 0.586159
0.04472 2.30445 8.23720 -0.036905 0.008293 1.543076
2.37112 4.65128 12.69249 0.010754 0.003032 -0.021008
0.04472 2.30445 5.29521 -0.001345 -0.014184 3.263039
2.23490 4.43369 15.63878 0.028708 -0.000047 -0.075704
0.05393 6.93797 14.44773 -0.022005 0.000975 0.057393
2.35061 9.22212 6.76620 0.009987 0.006624 -2.156494
0.06708 6.95511 11.33988 0.005978 -0.007675 -0.012752
2.35061 9.22212 9.70819 -0.089901 -0.144377 0.544398
0.04472 6.91623 8.23720 0.001142 -0.055662 1.597051
2.41490 9.30379 12.69053 0.010632 0.006074 -0.045595
0.04472 6.91623 5.29521 -0.000660 -0.010660 3.266845
2.22861 9.17188 15.61458 0.025208 0.034662 -0.132654
0.03076 11.58217 14.47532 0.081572 0.073063 0.038039
2.35061 13.83390 6.76620 0.002417 0.004726 -2.154936
0.02174 11.51188 11.34665 0.010613 0.001154 -0.007724
2.35061 13.83390 9.70819 -0.008944 -0.096800 0.604778
0.04472 11.52801 8.23720 0.024378 0.015541 1.635403
2.37716 0.01638 12.65728 0.004468 0.015340 -0.023129
0.04472 11.52801 5.29521 0.009047 0.014364 3.266119
2.23122 13.78734 15.63808 -0.017413 0.022061 -0.006508
4.62707 2.24314 14.50276 -0.002499 -0.016069 0.000730
6.96239 4.61034 6.76620 0.009739 0.009716 -2.161369
4.67514 2.33800 11.36473 0.001986 0.002050 -0.011585
6.96239 4.61034 9.70819 -0.129435 -0.003280 0.660782
4.65650 2.30445 8.23720 -0.022576 -0.055913 1.704447
7.00408 4.65376 12.70426 0.014897 0.013993 -0.039219
4.65650 2.30445 5.29521 -0.016616 -0.018548 3.265201
6.79824 4.50854 15.65517 0.000617 -0.032855 -0.043047
4.60032 6.89873 14.51124 0.036221 0.025485 0.002739
6.96239 9.22212 6.76620 0.008283 -0.004758 -2.157095
4.66516 6.93189 11.36665 0.007735 0.008231 -0.008209
6.96239 9.22212 9.70819 0.021664 -0.070035 0.592546
4.65650 6.91623 8.23720 -0.003946 -0.008684 1.715356
6.97763 9.23567 12.68461 0.004035 -0.000713 0.049421
4.65650 6.91623 5.29521 -0.006777 -0.004668 3.288318
6.81391 9.10231 15.65388 -0.207918 -0.115679 0.491394
4.68140 11.57364 14.43408 -0.072000 0.095617 -0.046781
6.96239 13.83390 6.76620 -0.001652 -0.001063 -2.163897
4.67733 11.53956 11.32629 0.002112 -0.006204 -0.005655
6.96239 13.83390 9.70819 0.084585 0.122543 0.563882
4.65650 11.52801 8.23720 -0.046478 -0.009352 1.528688
6.94296 13.81219 12.70816 -0.024118 -0.000445 -0.028571
4.65650 11.52801 5.29521 -0.007069 0.007009 3.282858
7.09637 0.15677 15.65492 -0.005934 0.025645 -0.021294
9.33851 2.38057 14.46017 -0.002640 0.014247 0.014173
11.57417 4.61034 6.76620 -0.000462 0.005069 -2.158261
9.23995 2.28221 11.34178 0.002964 0.003821 -0.006843
11.57417 4.61034 9.70819 0.090917 0.023340 0.433785
9.26828 2.30445 8.23720 0.021628 -0.004931 1.614174
11.58456 4.60556 12.62897 -0.010653 -0.005073 0.000795
9.26828 2.30445 5.29521 0.009596 -0.002290 3.261550
11.65689 4.73145 15.59889 0.028621 -0.015133 -0.030087
9.26616 6.91631 14.44401 -0.046333 0.062549 0.151728
11.57417 9.22212 6.76620 -0.008760 -0.007708 -2.164777
9.29084 6.92660 11.33451 -0.020190 -0.013885 -0.001085
11.57417 9.22212 9.70819 0.062037 0.132598 0.842718
9.26828 6.91623 8.23720 -0.008488 0.002874 1.565246
11.54520 9.20193 12.75714 -0.085411 -0.085365 -0.227732
9.26828 6.91623 5.29521 0.010214 0.000996 3.277460
11.66592 9.34889 15.73640 0.241463 0.344584 -0.587678
9.18136 11.48404 14.50299 -0.043190 -0.027639 0.064809
11.57417 13.83390 6.76620 0.001234 0.000652 -2.167879
9.28581 11.53471 11.35903 -0.015513 -0.001673 -0.021977
11.57417 13.83390 9.70819 -0.052731 -0.050054 0.550348
9.26828 11.52801 8.23720 -0.015944 0.036434 1.674906
11.58333 0.02396 12.67685 0.004414 0.007153 -0.034760
9.26828 11.52801 5.29521 0.005810 0.017831 3.274020
11.41079 13.72495 15.64366 -0.013864 0.007148 0.009272
1.36827 3.69366 14.17321 -0.015401 -0.008188 -0.014617
3.65159 3.30936 6.76620 2.282391 -2.281537 -0.932531
1.04962 1.29955 6.76620 -2.278442 2.281311 -0.920443
3.23341 0.90877 14.19956 0.000094 -0.004607 0.000037
1.43697 3.69764 11.21440 0.006191 -0.000667 0.010656
3.65159 3.30936 9.70819 1.899042 -1.883809 -0.291852
1.04962 1.29955 9.70819 -1.992279 2.000538 -0.310152
3.27067 0.92004 11.20301 -0.006328 -0.006238 0.013556
1.34570 3.60544 8.23720 1.725379 1.736117 -0.139355
3.72582 3.21640 12.69960 -0.001939 0.000465 -0.009289
0.95428 1.38433 12.66303 -0.008316 -0.003953 0.001258
3.35551 1.00347 8.23720 -1.719529 -1.706900 -0.184757
1.34570 3.60544 5.29521 -0.359888 -0.347354 -0.246002
3.69575 3.28353 15.67338 0.011199 -0.003517 -0.007563
1.02399 1.38336 15.61806 -0.007991 -0.009885 0.012447
3.35551 1.00347 5.29521 0.366243 0.367649 -0.254230
1.39131 8.37798 14.16995 -0.032313 -0.002790 -0.031401
3.65159 7.92114 6.76620 2.281876 -2.280086 -0.934636
1.04962 5.91133 6.76620 -2.273520 2.282453 -0.920477
3.23361 5.50094 14.22411 0.024529 0.005748 -0.002190
1.44793 8.32237 11.20726 0.009193 0.002177 0.009416
3.65159 7.92114 9.70819 1.925802 -1.907244 -0.291254
1.04962 5.91133 9.70819 -1.879090 1.945976 -0.342229
3.26099 5.52086 11.21670 0.002186 -0.000086 0.012957
1.34570 8.21722 8.23720 1.730911 1.736972 -0.142427
3.72500 7.82629 12.69542 -0.013356 -0.000632 -0.007287
0.97234 6.02145 12.67117 -0.008147 0.005783 0.019297
3.35551 5.61525 8.23720 -1.741437 -1.732186 -0.147862
1.34570 8.21722 5.29521 -0.359903 -0.361488 -0.253962
3.69829 7.94702 15.66723 -0.000702 -0.018120 0.039412
1.14435 6.07983 15.59043 -0.032875 0.018006 -0.006429
3.35551 5.61525 5.29521 0.361357 0.367035 -0.254020
1.42232 12.93905 14.14781 -0.006565 0.001054 -0.002857
3.65159 12.53292 6.76620 2.290516 -2.280120 -0.919921
1.04962 10.52311 6.76620 -2.275372 2.286287 -0.926365
3.28625 10.14199 14.18402 0.012976 0.013113 -0.013037
1.43834 12.92793 11.20841 0.005674 0.001619 0.011461
3.65159 12.53292 9.70819 1.997252 -1.933973 -0.325393
1.04962 10.52311 9.70819 -1.916796 1.968039 -0.334477
3.27658 10.15041 11.20124 -0.007572 0.002586 0.014278
1.34570 12.82900 8.23720 1.716583 1.721954 -0.161704
3.75608 12.45411 12.66753 -0.005299 -0.006743 0.011299
0.97304 10.62974 12.67029 -0.021896 -0.003724 0.009792
3.35551 10.22703 8.23720 -1.699570 -1.707512 -0.184140
1.34570 12.82900 5.29521 -0.369025 -0.367166 -0.254711
3.75347 12.57363 15.58895 0.030257 -0.060278 0.011745
1.14485 10.71818 15.61611 -0.050577 0.036467 -0.024123
3.35551 10.22703 5.29521 0.362321 0.351409 -0.260616
6.03800 3.64215 14.20450 0.002019 -0.004179 -0.008302
8.26337 3.30936 6.76620 2.273324 -2.289685 -0.919714
5.66140 1.29955 6.76620 -2.286100 2.277630 -0.931818
7.91465 0.96441 14.21021 0.002107 0.000181 -0.002727
6.04259 3.69652 11.20690 0.007851 0.000286 0.010710
8.26337 3.30936 9.70819 1.949660 -1.912244 -0.308868
5.66140 1.29955 9.70819 -1.915352 1.897096 -0.319638
7.88531 0.92202 11.19573 -0.008254 -0.009474 0.011074
5.95748 3.60544 8.23720 1.750544 1.750901 -0.152796
8.36832 3.24063 12.67601 0.005365 -0.002869 0.010080
5.57320 1.39356 12.69420 -0.002274 0.003498 -0.004689
7.96729 1.00347 8.23720 -1.714683 -1.723626 -0.171121
5.95748 3.60544 5.29521 -0.351321 -0.346638 -0.250597
8.44757 3.47480 15.57194 0.002764 -0.010960 0.005357
5.53121 1.20427 15.67520 0.008411 -0.003728 -0.000441
7.96729 1.00347 5.29521 0.363530 0.354731 -0.247361
6.00801 8.27381 14.17981 -0.042319 -0.039249 -0.073158
8.26337 7.92114 6.76620 2.278631 -2.283216 -0.921388
5.66140 5.91133 6.76620 -2.287350 2.277893 -0.933004
7.83247 5.54151 14.17741 -0.002563 0.005427 0.011903
6.04250 8.29642 11.20757 -0.004064 -0.002623 0.000495
8.26337 7.92114 9.70819 1.943323 -1.940254 -0.295706
5.66140 5.91133 9.70819 -1.907027 1.891991 -0.303700
7.87197 5.52529 11.21872 0.001833 0.003894 0.013821
5.95748 8.21722 8.23720 1.740123 1.732476 -0.150102
8.35172 7.81893 12.68128 0.012560 -0.011405 -0.011121
5.54728 5.98169 12.69679 -0.005486 -0.006013 -0.009673
7.96729 5.61525 8.23720 -1.714378 -1.719434 -0.154209
5.95748 8.21722 5.29521 -0.358562 -0.366381 -0.263064
8.37720 7.96343 15.64009 -0.078025 0.088492 0.041413
5.65017 5.98833 15.69466 0.008266 -0.017169 0.015281
7.96729 5.61525 5.29521 0.367132 0.364400 -0.257428
6.07830 12.94630 14.13421 -0.005335 -0.019060 0.005032
8.26337 12.53292 6.76620 2.277493 -2.277681 -0.927274
5.66140 10.52311 6.76620 -2.287801 2.288738 -0.922701
7.83324 10.08766 14.19371 0.025452 0.051285 -0.063961
6.05659 12.92956 11.21508 -0.000211 0.004391 0.009294
8.26337 12.53292 9.70819 1.889976 -1.960184 -0.302722
5.66140 10.52311 9.70819 -1.934877 1.986603 -0.285135
7.87289 10.12561 11.21655 -0.001795 0.004399 -0.000431
5.95748 12.82900 8.23720 1.731988 1.722984 -0.156930
8.34909 12.43485 12.68960 0.020110 -0.003534 0.013204
5.57824 10.60988 12.65484 -0.013680 0.008967 -0.004086
7.96729 10.22703 8.23720 -1.735094 -1.754972 -0.139913
5.95748 12.82900 5.29521 -0.355312 -0.362489 -0.255195
8.15545 12.39841 15.65599 0.037123 -0.018355 -0.026031
5.71944 10.65281 15.60495 0.015783 -0.057084 0.121318
7.96729 10.22703 5.29521 0.369425 0.350923 -0.260245
10.71248 3.74127 14.16107 -0.005102 0.014952 0.004743
12.87515 3.30936 6.76620 2.291604 -2.294299 -0.917861
10.27318 1.29955 6.76620 -2.283141 2.276104 -0.924054
12.46298 0.86140 14.15135 -0.004093 -0.002850 0.004141
10.66782 3.70278 11.20619 -0.002652 -0.000289 0.010848
12.87515 3.30936 9.70819 1.969672 -1.997200 -0.360133
10.27318 1.29955 9.70819 -1.907368 1.948106 -0.318598
12.48056 0.89969 11.21705 -0.004567 -0.005045 0.011388
10.56926 3.60544 8.23720 1.720587 1.729309 -0.164187
12.95885 3.20628 12.65827 0.002639 -0.004735 0.006859
10.18733 1.39899 12.67844 0.004363 -0.005484 -0.003793
12.57907 1.00347 8.23720 -1.735985 -1.728869 -0.146727
10.56926 3.60544 5.29521 -0.362613 -0.357363 -0.250162
12.74837 3.13394 15.56991 0.012718 0.003766 0.016634
10.34603 1.45301 15.64683 -0.004052 0.004734 -0.003407
12.57907 1.00347 5.29521 0.348261 0.360845 -0.245905
10.68342 8.29203 14.17281 0.055671 0.043051 0.028790
12.87515 7.92114 6.76620 2.284947 -2.277536 -0.921168
10.27318 5.91133 6.76620 -2.287258 2.284955 -0.919293
12.54817 5.51375 14.16815 0.010268 0.005667 0.008087
10.65916 8.30742 11.21544 0.021779 0.027239 0.077698
12.87515 7.92114 9.70819 1.950623 -1.920280 -0.311101
10.27318 5.91133 9.70819 -2.007646 1.989307 -0.284038
12.49915 5.53356 11.19604 0.003268 -0.000545 0.007899
10.56926 8.21722 8.23720 1.725601 1.712641 -0.162318
12.97062 7.85007 12.66902 -0.001037 0.015428 0.006068
10.19185 6.00558 12.67650 -0.003106 0.007954 0.010884
12.57907 5.61525 8.23720 -1.716014 -1.696873 -0.175727
10.56926 8.21722 5.29521 -0.359579 -0.366650 -0.255299
12.79817 7.79005 15.61968 -0.052760 -0.115177 0.031965
10.18213 5.89697 15.62585 -0.005997 0.061435 0.037295
12.57907 5.61525 5.29521 0.353840 0.370326 -0.251941
10.58306 12.89499 14.21230 -0.008944 -0.036396 0.003686
12.87515 12.53292 6.76620 2.281636 -2.276240 -0.925386
10.27318 10.52311 6.76620 -2.281175 2.285078 -0.928924
12.49982 10.15188 14.23698 -0.035405 -0.052567 0.146826
10.64897 12.90928 11.19928 -0.003703 0.000728 0.013337
12.87515 12.53292 9.70819 1.931249 -1.894593 -0.335089
10.27318 10.52311 9.70819 -1.948062 1.888135 -0.289836
12.48962 10.14239 11.20186 -0.013606 -0.008241 0.038605
10.56926 12.82900 8.23720 1.728634 1.719039 -0.165368
12.94455 12.43109 12.68999 0.004482 -0.021030 0.001086
10.17138 10.59302 12.69274 0.030392 -0.003765 0.000624
12.57907 10.22703 8.23720 -1.746798 -1.745291 -0.163814
10.56926 12.82900 5.29521 -0.356803 -0.362702 -0.248722
12.97504 12.62298 15.64200 0.010357 -0.026495 -0.021264
10.18650 10.48872 15.66751 -0.057585 -0.173051 0.156135
12.57907 10.22703 5.29521 0.347246 0.347601 -0.251815
6.45625 8.76381 17.41945 -0.418497 0.145279 0.776456
1.56274 4.18496 17.33397 -0.182790 0.161014 0.196942
1.64994 8.82968 17.36369 0.182148 -0.488799 0.437769
2.04092 13.42719 17.43559 -0.044728 0.072261 -0.017361
6.49299 3.75259 17.29514 -0.010429 0.058797 0.056211
7.75333 0.76575 17.27255 -0.053593 -0.005713 0.013842
12.17599 4.92215 17.38535 0.029227 -0.145036 0.201751
12.51721 9.89700 17.26172 -0.198655 -0.079924 0.015079
10.87713 13.19635 17.33088 0.000729 0.017987 0.014549
8.66542 8.70410 18.46493 0.031952 -0.147663 0.766330
5.91471 8.90870 19.97056 0.265989 -0.035127 -0.758515
5.05757 7.31890 20.22942 -0.780223 -0.372261 -0.235794
7.04217 9.21410 21.39031 -0.151960 0.148634 0.235230
4.86900 10.35996 19.70482 -1.094374 0.212280 -0.185159
9.47883 7.74780 19.22898 1.237781 3.348629 -1.658434
4.42033 7.10380 19.37341 -0.205753 -0.216925 -0.338611
5.68197 6.45183 20.40052 0.507551 -0.339938 -0.053846
4.37758 7.37059 21.10834 0.245438 0.351765 -0.129771
7.66994 8.36867 21.61664 0.634387 -0.394708 0.077452
7.60327 10.12233 21.23241 0.606266 0.416216 0.029768
6.41555 9.37391 22.29992 -0.092955 -0.037252 -0.465198
4.18617 10.47690 20.57570 0.263577 -0.124485 -0.053226
5.38528 11.29752 19.56637 0.472326 0.459508 -0.069395
4.22104 10.20892 18.84118 -0.188040 -0.022906 -0.317451
8.13473 8.47898 17.60712 0.838711 -0.642249 1.325324
0.81204 4.75069 17.62074 0.170889 -0.156396 -0.122568
1.93075 7.96575 17.74703 -0.186395 0.426804 -0.253829
2.64699 12.83210 17.90649 0.040405 -0.039579 -0.024653
6.89490 2.89877 17.56351 0.017186 -0.014186 -0.038349
8.62369 0.44350 17.58493 0.027112 -0.015631 -0.022424
12.40281 4.10572 17.87712 -0.052894 0.175609 -0.137773
13.42756 9.59796 17.48928 0.010277 -0.015442 -0.016084
11.26654 12.39324 17.72700 0.001418 -0.012627 -0.023636
9.17222 6.75604 19.14052 -0.761250 -1.922915 0.095951
10.51996 7.85409 18.80387 -0.520091 -0.407797 0.150926
9.58205 8.19420 20.23008 -0.403606 -0.472192 0.097479
-----------------------------------------------------------------------------------
total drift: 0.003717 0.091613 0.041610
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2061.6402788832 eV
energy without entropy= -2061.5085048084 energy(sigma->0) = -2061.59635419
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.4 %
volume of typ 2: 5.3 %
volume of typ 3: 0.1 %
volume of typ 4: 0.2 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 2.280 6.558 2.222 11.060
2 2.267 6.575 2.113 10.955
3 2.270 6.544 2.124 10.937
4 2.282 6.621 2.177 11.080
5 2.269 6.587 2.130 10.987
6 2.265 6.566 2.085 10.915
7 2.207 6.433 2.141 10.781
8 2.280 6.561 2.250 11.091
9 2.280 6.555 2.233 11.068
10 2.267 6.575 2.113 10.955
11 2.269 6.541 2.123 10.933
12 2.284 6.625 2.182 11.092
13 2.269 6.587 2.129 10.985
14 2.267 6.571 2.103 10.942
15 2.207 6.433 2.141 10.781
16 2.283 6.570 2.233 11.086
17 2.278 6.548 2.221 11.047
18 2.267 6.575 2.113 10.955
19 2.269 6.538 2.121 10.928
20 2.283 6.625 2.182 11.090
21 2.269 6.587 2.129 10.985
22 2.268 6.577 2.099 10.944
23 2.207 6.433 2.141 10.781
24 2.272 6.562 2.215 11.048
25 2.274 6.538 2.195 11.007
26 2.267 6.575 2.113 10.955
27 2.269 6.536 2.122 10.926
28 2.282 6.621 2.175 11.079
29 2.269 6.587 2.128 10.984
30 2.266 6.565 2.093 10.924
31 2.207 6.433 2.141 10.781
32 2.280 6.558 2.249 11.087
33 2.273 6.534 2.196 11.003
34 2.267 6.575 2.113 10.955
35 2.268 6.535 2.122 10.926
36 2.282 6.621 2.176 11.079
37 2.269 6.586 2.128 10.984
38 2.267 6.572 2.095 10.933
39 2.207 6.433 2.141 10.782
40 2.271 6.553 2.257 11.081
41 2.278 6.549 2.223 11.050
42 2.267 6.575 2.113 10.955
43 2.271 6.547 2.124 10.942
44 2.284 6.625 2.180 11.089
45 2.269 6.587 2.130 10.987
46 2.268 6.572 2.104 10.944
47 2.207 6.433 2.141 10.781
48 2.284 6.557 2.242 11.082
49 2.278 6.549 2.223 11.050
50 2.267 6.575 2.113 10.955
51 2.270 6.541 2.124 10.935
52 2.284 6.627 2.187 11.098
53 2.269 6.587 2.129 10.985
54 2.271 6.582 2.114 10.967
55 2.207 6.433 2.141 10.781
56 2.280 6.565 2.244 11.089
57 2.272 6.539 2.186 10.997
58 2.267 6.575 2.113 10.955
59 2.268 6.540 2.115 10.923
60 2.283 6.621 2.173 11.078
61 2.269 6.587 2.130 10.986
62 2.264 6.561 2.084 10.909
63 2.207 6.433 2.141 10.781
64 2.271 6.541 2.217 11.030
65 2.273 6.534 2.197 11.004
66 2.267 6.575 2.113 10.955
67 2.268 6.536 2.120 10.924
68 2.283 6.624 2.180 11.087
69 2.269 6.587 2.128 10.984
70 2.268 6.572 2.102 10.942
71 2.207 6.433 2.141 10.781
72 2.284 6.563 2.241 11.087
73 1.265 2.860 0.004 4.128
74 1.267 2.849 0.003 4.119
75 1.267 2.849 0.003 4.119
76 1.266 2.847 0.003 4.116
77 1.265 2.852 0.003 4.120
78 1.267 2.842 0.003 4.113
79 1.267 2.847 0.003 4.117
80 1.265 2.853 0.003 4.121
81 1.267 2.858 0.003 4.128
82 1.268 2.839 0.003 4.110
83 1.268 2.846 0.003 4.117
84 1.267 2.858 0.003 4.128
85 1.274 2.793 0.003 4.070
86 1.276 2.828 0.004 4.108
87 1.278 2.821 0.004 4.104
88 1.274 2.793 0.003 4.070
89 1.266 2.865 0.004 4.135
90 1.267 2.849 0.003 4.119
91 1.267 2.849 0.003 4.119
92 1.267 2.840 0.003 4.110
93 1.265 2.849 0.003 4.117
94 1.267 2.842 0.003 4.112
95 1.267 2.843 0.003 4.113
96 1.265 2.854 0.003 4.122
97 1.267 2.858 0.003 4.128
98 1.267 2.843 0.003 4.113
99 1.267 2.847 0.003 4.117
100 1.267 2.858 0.003 4.128
101 1.274 2.793 0.003 4.070
102 1.275 2.825 0.004 4.104
103 1.279 2.808 0.004 4.090
104 1.274 2.793 0.003 4.070
105 1.266 2.861 0.004 4.131
106 1.267 2.849 0.003 4.119
107 1.267 2.849 0.003 4.119
108 1.266 2.843 0.003 4.112
109 1.265 2.848 0.003 4.116
110 1.267 2.845 0.003 4.115
111 1.268 2.842 0.003 4.113
112 1.265 2.859 0.003 4.128
113 1.267 2.858 0.003 4.128
114 1.267 2.847 0.003 4.117
115 1.268 2.842 0.003 4.113
116 1.266 2.859 0.003 4.129
117 1.274 2.793 0.003 4.070
118 1.279 2.814 0.004 4.096
119 1.277 2.825 0.004 4.106
120 1.274 2.793 0.003 4.070
121 1.265 2.858 0.004 4.126
122 1.267 2.849 0.003 4.119
123 1.267 2.849 0.003 4.119
124 1.264 2.859 0.004 4.127
125 1.265 2.850 0.003 4.118
126 1.267 2.844 0.003 4.114
127 1.268 2.840 0.003 4.111
128 1.265 2.854 0.003 4.122
129 1.267 2.858 0.003 4.128
130 1.267 2.845 0.003 4.115
131 1.267 2.843 0.003 4.113
132 1.267 2.858 0.003 4.128
133 1.274 2.793 0.003 4.070
134 1.280 2.808 0.004 4.092
135 1.276 2.827 0.004 4.107
136 1.274 2.793 0.003 4.070
137 1.265 2.860 0.004 4.128
138 1.267 2.849 0.003 4.119
139 1.267 2.849 0.003 4.119
140 1.268 2.835 0.003 4.106
141 1.265 2.854 0.003 4.121
142 1.267 2.844 0.003 4.114
143 1.267 2.841 0.003 4.111
144 1.265 2.854 0.003 4.122
145 1.267 2.858 0.003 4.128
146 1.268 2.843 0.003 4.113
147 1.268 2.839 0.003 4.110
148 1.267 2.859 0.003 4.128
149 1.274 2.793 0.003 4.070
150 1.276 2.816 0.003 4.095
151 1.275 2.826 0.004 4.105
152 1.274 2.793 0.003 4.070
153 1.269 2.842 0.003 4.114
154 1.267 2.849 0.003 4.119
155 1.267 2.849 0.003 4.119
156 1.268 2.844 0.003 4.114
157 1.265 2.858 0.003 4.126
158 1.267 2.842 0.003 4.112
159 1.267 2.846 0.003 4.116
160 1.265 2.854 0.003 4.122
161 1.267 2.859 0.003 4.128
162 1.267 2.844 0.003 4.114
163 1.268 2.846 0.003 4.117
164 1.266 2.859 0.003 4.128
165 1.274 2.793 0.003 4.070
166 1.276 2.823 0.004 4.104
167 1.280 2.809 0.004 4.093
168 1.274 2.793 0.003 4.070
169 1.269 2.844 0.003 4.116
170 1.267 2.849 0.003 4.119
171 1.267 2.849 0.003 4.119
172 1.268 2.845 0.003 4.117
173 1.266 2.854 0.003 4.123
174 1.267 2.844 0.003 4.114
175 1.267 2.843 0.003 4.114
176 1.265 2.852 0.003 4.121
177 1.267 2.859 0.003 4.128
178 1.267 2.847 0.003 4.118
179 1.267 2.847 0.003 4.117
180 1.266 2.859 0.003 4.128
181 1.274 2.793 0.003 4.070
182 1.280 2.812 0.004 4.096
183 1.277 2.823 0.004 4.104
184 1.274 2.793 0.003 4.070
185 1.269 2.835 0.003 4.106
186 1.267 2.849 0.003 4.119
187 1.267 2.849 0.003 4.119
188 1.265 2.866 0.004 4.135
189 1.265 2.852 0.003 4.119
190 1.267 2.844 0.003 4.114
191 1.267 2.846 0.003 4.116
192 1.265 2.853 0.003 4.121
193 1.267 2.859 0.003 4.128
194 1.267 2.846 0.003 4.117
195 1.267 2.844 0.003 4.115
196 1.267 2.858 0.003 4.128
197 1.274 2.793 0.003 4.070
198 1.277 2.813 0.004 4.094
199 1.277 2.824 0.004 4.105
200 1.274 2.793 0.003 4.070
201 1.264 2.857 0.004 4.125
202 1.267 2.849 0.003 4.119
203 1.267 2.849 0.003 4.119
204 1.263 2.860 0.003 4.126
205 1.265 2.854 0.003 4.122
206 1.267 2.843 0.003 4.114
207 1.267 2.842 0.003 4.113
208 1.265 2.845 0.003 4.113
209 1.267 2.858 0.003 4.128
210 1.267 2.845 0.003 4.115
211 1.268 2.842 0.003 4.113
212 1.267 2.858 0.003 4.128
213 1.274 2.793 0.003 4.070
214 1.277 2.821 0.004 4.102
215 1.275 2.827 0.004 4.105
216 1.274 2.793 0.003 4.070
217 1.284 2.734 0.003 4.021
218 1.260 2.880 0.009 4.148
219 1.258 2.881 0.009 4.147
220 1.259 2.886 0.009 4.154
221 1.257 2.886 0.008 4.152
222 1.256 2.891 0.008 4.155
223 1.259 2.878 0.009 4.146
224 1.257 2.887 0.008 4.151
225 1.256 2.890 0.009 4.155
226 1.254 2.860 0.012 4.126
227 0.729 0.884 0.162 1.775
228 0.675 1.524 0.017 2.215
229 0.676 1.523 0.018 2.217
230 0.676 1.528 0.017 2.222
231 0.673 1.448 0.036 2.157
232 0.162 0.002 0.000 0.165
233 0.163 0.002 0.000 0.166
234 0.157 0.002 0.000 0.159
235 0.166 0.002 0.000 0.168
236 0.165 0.002 0.000 0.167
237 0.157 0.002 0.000 0.159
238 0.157 0.002 0.000 0.160
239 0.164 0.002 0.000 0.166
240 0.161 0.002 0.000 0.164
241 0.131 0.005 0.000 0.136
242 0.150 0.005 0.000 0.156
243 0.152 0.005 0.000 0.157
244 0.155 0.006 0.000 0.161
245 0.148 0.006 0.000 0.154
246 0.150 0.006 0.000 0.156
247 0.153 0.005 0.000 0.159
248 0.146 0.006 0.000 0.152
249 0.152 0.006 0.000 0.158
250 0.177 0.003 0.000 0.180
251 0.159 0.002 0.000 0.161
252 0.166 0.002 0.000 0.168
--------------------------------------------------
tot 365.09 916.34 155.89 1437.31
total amount of memory used by VASP MPI-rank0 808389. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 37282. kBytes
fftplans : 58450. kBytes
grid : 158269. kBytes
one-center: 3919. kBytes
wavefun : 520469. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 3782.635
User time (sec): 3308.133
System time (sec): 474.501
Elapsed time (sec): 3779.974
Maximum memory used (kb): 1427812.
Average memory used (kb): N/A
Minor page faults: 942626
Major page faults: 0
Voluntary context switches: 44138