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 0.583- 182 1.80 87 1.82 172 1.96 73 2.02 178 2.17 83 2.19 3 3.09 8 3.37
24 3.45
2 0.169 0.333 0.274- 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 0.458- 83 1.85 178 1.86 77 1.94 176 2.01 79 2.14 174 2.16 5 3.09 1 3.09
4 0.169 0.333 0.393- 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 0.513- 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 0.161 0.320 0.632- 218 1.84 73 1.86 86 1.86 103 1.98 92 2.04 6 2.96 1 3.37 25 3.44
9 0.004 0.501 0.584- 103 1.80 198 1.82 188 1.98 89 1.99 99 2.20 194 2.20 11 3.11 16 3.33
56 3.34
10 0.169 0.667 0.274- 90 1.84 107 1.84 120 2.05 101 2.05 116 2.05 97 2.05 12 2.94
11 0.004 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 0.169 0.667 0.393- 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 0.174 0.673 0.513- 112 1.92 108 1.92 115 1.96 98 1.98 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 0.160 0.663 0.631- 89 1.85 219 1.88 119 1.89 102 1.91 108 2.03 14 2.93 9 3.33 17 3.45
33 3.46
17 0.002 0.837 0.585- 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 3.39 16 3.45 72 3.46
18 0.169 1.000 0.274- 106 1.84 75 1.84 88 2.05 117 2.05 84 2.05 113 2.05 20 2.94
19 0.001 0.832 0.459- 115 1.85 210 1.87 208 1.94 109 2.01 206 2.16 111 2.17 21 3.11 17 3.13
20 0.169 1.000 0.393- 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 0.171 0.001 0.512- 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 0.996 0.632- 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 0.274- 139 1.84 122 1.84 133 2.05 152 2.05 129 2.05 148 2.05 28 2.94
27 0.337 0.169 0.459- 82 1.86 131 1.86 125 1.94 80 2.00 78 2.18 127 2.19 29 3.13 25 3.14
28 0.503 0.333 0.393- 143 1.84 126 1.84 125 1.98 144 1.99 129 2.05 148 2.05 26 2.94 30 2.99
29 0.336 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 1.97 147 1.97 125 2.02 121 2.05 32 2.96 28 2.99
31 0.336 0.167 0.214- 88 1.84 133 1.84 74 2.05 123 2.05 29 2.94
32 0.491 0.326 0.633- 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 0.332 0.499 0.586- 102 1.80 151 1.82 92 1.97 137 2.00 98 2.22 147 2.24 35 3.15 40 3.33
32 3.44 16 3.46
34 0.503 0.667 0.274- 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 0.393- 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 0.336 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 0.513- 156 1.93 160 1.93 163 1.96 146 1.97 141 1.98 137 2.03 36 2.98 40 2.98
39 0.336 0.500 0.214- 104 1.84 149 1.84 90 2.05 139 2.05 37 2.94
40 0.492 0.658 0.633- 217 1.85 137 1.87 167 1.89 150 1.94 156 2.03 38 2.98 33 3.33
41 0.338 0.836 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 0.274- 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 0.458- 163 1.86 114 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 0.393- 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 0.336 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 0.501 0.998 0.514- 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 0.336 0.833 0.214- 120 1.84 165 1.84 106 2.05 155 2.05 45 2.94
48 0.512 0.011 0.633- 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 0.674 0.172 0.584- 134 1.80 183 1.81 169 1.96 124 2.02 130 2.20 179 2.20 51 3.12 48 3.38
72 3.45
50 0.836 0.333 0.274- 187 1.84 170 1.84 181 2.05 200 2.05 177 2.05 196 2.05 52 2.94
51 0.667 0.165 0.458- 130 1.86 179 1.86 128 1.92 173 2.02 126 2.16 175 2.17 53 3.10 49 3.12
52 0.836 0.333 0.393- 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 0.669 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 0.669 0.167 0.214- 181 1.84 136 1.84 171 2.05 122 2.05 53 2.94
56 0.842 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 0.669 0.499 0.584- 199 1.81 150 1.83 185 1.99 140 2.00 146 2.18 195 2.19 59 3.11 56 3.44
58 0.836 0.667 0.274- 203 1.84 186 1.84 197 2.05 216 2.05 193 2.05 212 2.05 60 2.94
59 0.671 0.501 0.458- 195 1.86 146 1.87 189 1.94 144 2.00 191 2.15 142 2.16 61 3.10 57 3.11
60 0.836 0.667 0.393- 207 1.84 190 1.84 208 1.98 189 1.99 193 2.05 212 2.05 58 2.94 62 3.06
61 0.669 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 0.516- 185 1.89 211 1.96 194 1.97 204 1.99 189 2.00 208 2.06 64 2.99 60 3.06
63 0.669 0.500 0.214- 197 1.84 152 1.84 187 2.05 138 2.05 61 2.94
64 0.843 0.675 0.637- 224 1.83 215 1.87 204 1.91 198 1.93 185 2.14 62 2.99 17 3.39
65 0.663 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 0.836 1.000 0.274- 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 0.836 1.000 0.393- 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 0.669 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 0.669 0.833 0.214- 213 1.84 168 1.84 203 2.05 154 2.05 69 2.94
72 0.824 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 0.098 0.267 0.573- 8 1.86 1 2.02 6 2.03
74 0.263 0.239 0.274- 2 1.84 31 2.05 29 2.05
75 0.075 0.094 0.274- 18 1.84 7 2.05 5 2.05
76 0.233 0.066 0.574- 25 1.95 22 1.98 24 2.00
77 0.103 0.267 0.453- 3 1.94 4 1.98 6 1.99
78 0.263 0.239 0.393- 4 1.84 29 2.05 27 2.18
79 0.075 0.094 0.393- 20 1.84 5 2.05 3 2.14
80 0.236 0.066 0.453- 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 0.068 0.100 0.512- 3 1.85 22 1.97 1 2.19
84 0.242 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 0.073 0.100 0.631- 1 1.82 24 1.87
88 0.242 0.073 0.214- 31 1.84 18 2.05
89 0.100 0.606 0.573- 16 1.85 9 1.99 14 2.02
90 0.263 0.573 0.274- 10 1.84 39 2.05 37 2.05
91 0.075 0.427 0.274- 2 1.84 15 2.05 13 2.05
92 0.233 0.398 0.575- 6 1.95 33 1.97 8 2.04
93 0.104 0.602 0.453- 11 1.95 12 1.97 14 2.02
94 0.263 0.573 0.393- 12 1.84 37 2.05 35 2.18
95 0.075 0.427 0.393- 4 1.84 13 2.05 11 2.17
96 0.235 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 1.98 33 2.22
99 0.070 0.435 0.512- 11 1.86 6 1.96 9 2.20
100 0.242 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 0.082 0.440 0.630- 9 1.80 8 1.98
104 0.242 0.406 0.214- 39 1.84 2 2.05
105 0.102 0.935 0.572- 24 1.90 17 1.97 22 1.99
106 0.263 0.906 0.274- 18 1.84 47 2.05 45 2.05
107 0.075 0.761 0.274- 10 1.84 23 2.05 21 2.05
108 0.237 0.733 0.573- 14 1.92 41 2.01 16 2.03
109 0.103 0.934 0.453- 22 1.96 20 1.98 19 2.01
110 0.263 0.906 0.393- 20 1.84 45 2.05 43 2.16
111 0.075 0.761 0.393- 12 1.84 21 2.05 19 2.17
112 0.236 0.734 0.453- 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 0.512- 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 0.242 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 0.630- 41 1.79 24 1.95
119 0.083 0.775 0.631- 17 1.81 16 1.89
120 0.242 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 0.274- 26 1.84 55 2.05 53 2.05
123 0.409 0.094 0.274- 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 0.436 0.267 0.453- 27 1.94 28 1.98 30 2.02
126 0.597 0.239 0.393- 28 1.84 53 2.05 51 2.16
127 0.409 0.094 0.393- 44 1.84 29 2.05 27 2.19
128 0.569 0.067 0.453- 51 1.92 44 1.98 46 2.02
129 0.430 0.261 0.333- 29 1.84 28 2.05 26 2.05
130 0.604 0.234 0.512- 51 1.86 30 1.97 49 2.20
131 0.402 0.101 0.513- 27 1.86 46 1.97 25 2.21
132 0.575 0.073 0.333- 53 1.84 44 2.05 42 2.05
133 0.430 0.261 0.214- 31 1.84 26 2.05
134 0.610 0.251 0.629- 49 1.80 32 1.95
135 0.399 0.087 0.633- 25 1.81 48 1.88
136 0.575 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 0.274- 34 1.84 63 2.05 61 2.05
139 0.409 0.427 0.274- 26 1.84 39 2.05 37 2.05
140 0.566 0.401 0.573- 30 1.91 57 2.00 32 2.08
141 0.436 0.600 0.453- 35 1.95 38 1.98 36 1.99
142 0.597 0.573 0.393- 36 1.84 61 2.05 59 2.16
143 0.409 0.427 0.393- 28 1.84 37 2.05 35 2.19
144 0.568 0.399 0.453- 30 1.93 28 1.99 59 2.00
145 0.430 0.594 0.333- 37 1.84 36 2.05 34 2.05
146 0.603 0.565 0.513- 59 1.87 38 1.97 57 2.18
147 0.400 0.432 0.513- 35 1.86 30 1.97 33 2.24
148 0.575 0.406 0.333- 61 1.84 28 2.05 26 2.05
149 0.430 0.594 0.214- 39 1.84 34 2.05
150 0.605 0.575 0.632- 57 1.83 40 1.94
151 0.408 0.433 0.634- 33 1.82 32 1.87
152 0.575 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 0.274- 42 1.84 71 2.05 69 2.05
155 0.409 0.761 0.274- 34 1.84 47 2.05 45 2.05
156 0.566 0.729 0.574- 38 1.93 65 1.97 40 2.03
157 0.437 0.935 0.453- 46 1.95 43 1.96 44 1.98
158 0.597 0.906 0.393- 44 1.84 69 2.05 67 2.18
159 0.409 0.761 0.393- 36 1.84 45 2.05 43 2.15
160 0.569 0.732 0.453- 38 1.93 36 1.98 67 2.00
161 0.430 0.927 0.333- 45 1.84 44 2.05 42 2.05
162 0.603 0.899 0.513- 67 1.86 46 1.97 65 2.21
163 0.403 0.767 0.511- 43 1.86 38 1.96 41 2.21
164 0.575 0.739 0.333- 69 1.84 36 2.05 34 2.05
165 0.430 0.927 0.214- 47 1.84 42 2.05
166 0.589 0.896 0.633- 65 1.79 48 1.91
167 0.413 0.770 0.631- 41 1.82 40 1.89
168 0.575 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 0.930 0.239 0.274- 50 1.84 7 2.05 5 2.05
171 0.742 0.094 0.274- 66 1.84 55 2.05 53 2.05
172 0.900 0.062 0.572- 70 1.91 1 1.96 72 2.07
173 0.771 0.268 0.453- 54 1.92 52 1.97 51 2.02
174 0.930 0.239 0.393- 52 1.84 5 2.05 3 2.16
175 0.742 0.094 0.393- 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 0.763 0.261 0.333- 53 1.84 52 2.05 50 2.05
178 0.936 0.232 0.512- 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 0.763 0.261 0.214- 55 1.84 50 2.05
182 0.921 0.226 0.629- 1 1.80 56 1.93
183 0.747 0.105 0.632- 49 1.81 72 1.89
184 0.909 0.073 0.214- 7 1.84 66 2.05
185 0.771 0.599 0.573- 62 1.89 57 1.99 64 2.14
186 0.930 0.573 0.274- 58 1.84 15 2.05 13 2.05
187 0.742 0.427 0.274- 50 1.84 63 2.05 61 2.05
188 0.907 0.398 0.573- 56 1.86 9 1.98 54 2.03
189 0.770 0.600 0.453- 59 1.94 60 1.99 62 2.00
190 0.930 0.573 0.393- 60 1.84 13 2.05 11 2.16
191 0.742 0.427 0.393- 52 1.84 61 2.05 59 2.15
192 0.903 0.400 0.453- 54 1.94 52 1.98 11 2.00
193 0.763 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 0.736 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 0.763 0.594 0.214- 63 1.84 58 2.05
198 0.924 0.563 0.631- 9 1.82 64 1.93
199 0.735 0.426 0.631- 57 1.81 56 1.88
200 0.909 0.406 0.214- 15 1.84 50 2.05
201 0.764 0.932 0.574- 72 1.85 65 2.01 70 2.07
202 0.930 0.906 0.274- 66 1.84 23 2.05 21 2.05
203 0.742 0.761 0.274- 58 1.84 71 2.05 69 2.05
204 0.903 0.733 0.576- 64 1.91 62 1.99 17 1.99
205 0.769 0.933 0.453- 67 1.94 68 1.98 70 1.99
206 0.930 0.906 0.393- 68 1.84 21 2.05 19 2.16
207 0.742 0.761 0.393- 60 1.84 69 2.05 67 2.17
208 0.902 0.733 0.453- 19 1.94 60 1.98 62 2.06
209 0.763 0.927 0.333- 69 1.84 68 2.05 66 2.05
210 0.935 0.898 0.513- 19 1.87 70 1.97 17 2.18
211 0.735 0.766 0.513- 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 0.763 0.927 0.214- 71 1.84 66 2.05
214 0.937 0.912 0.632- 17 1.80 72 1.91
215 0.737 0.759 0.633- 65 1.83 64 1.87
216 0.909 0.739 0.214- 23 1.84 58 2.05
217 0.466 0.634 0.705- 40 1.85
218 0.111 0.302 0.700- 242 0.98 8 1.84
219 0.117 0.638 0.701- 243 0.99 16 1.88
220 0.147 0.971 0.705- 244 0.97 24 1.84
221 0.469 0.271 0.699- 245 0.98 32 1.83
222 0.560 0.055 0.698- 246 0.98 48 1.85
223 0.880 0.355 0.702- 247 0.98 56 1.87
224 0.907 0.716 0.697- 248 0.99 64 1.83
225 0.786 0.955 0.700- 249 0.98 72 1.85
226 0.650 0.626 0.735- 241 0.98 231 1.47
227 0.427 0.646 0.798- 230 1.81 228 1.83 229 1.85
228 0.364 0.532 0.811- 233 1.08 232 1.09 234 1.11 227 1.83
229 0.515 0.666 0.854- 235 1.08 236 1.08 237 1.12 227 1.85
230 0.352 0.752 0.791- 239 1.08 240 1.09 238 1.11 227 1.81
231 0.700 0.556 0.770- 250 1.04 252 1.11 251 1.13 226 1.47
232 0.314 0.518 0.778- 228 1.09
233 0.408 0.468 0.817- 228 1.08
234 0.319 0.537 0.848- 228 1.11
235 0.560 0.604 0.862- 229 1.08
236 0.557 0.731 0.846- 229 1.08
237 0.474 0.679 0.892- 229 1.12
238 0.308 0.762 0.828- 230 1.11
239 0.391 0.819 0.784- 230 1.08
240 0.302 0.742 0.758- 230 1.09
241 0.608 0.608 0.705- 226 0.98
242 0.056 0.341 0.711- 218 0.98
243 0.134 0.574 0.716- 219 0.99
244 0.191 0.928 0.724- 220 0.97
245 0.498 0.210 0.710- 221 0.98
246 0.623 0.032 0.711- 222 0.98
247 0.894 0.296 0.722- 223 0.98
248 0.973 0.694 0.706- 224 0.99
249 0.815 0.897 0.717- 225 0.98
250 0.676 0.485 0.766- 231 1.04
251 0.778 0.561 0.757- 231 1.13
252 0.702 0.590 0.810- 231 1.11
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)
0.997832390 0.162955820 0.582608920
0.169383750 0.333208700 0.273735400
0.004916810 0.167268260 0.457770680
0.169383750 0.333208700 0.392517490
0.002717080 0.166542030 0.333126450
0.170994540 0.336266240 0.513002680
0.002717080 0.166542030 0.214344360
0.160856230 0.320330510 0.631997970
0.003509490 0.501279890 0.583782560
0.169383750 0.666542030 0.273735400
0.004307760 0.502742590 0.458370970
0.169383750 0.666542030 0.392517490
0.002717080 0.499875370 0.333126450
0.174070320 0.672585540 0.512841650
0.002717080 0.499875370 0.214344360
0.160472160 0.662612010 0.630883210
0.001655010 0.836842080 0.584954220
0.169383750 0.999875370 0.273735400
0.000833040 0.831931430 0.458632290
0.169383750 0.999875370 0.392517490
0.002717080 0.833208700 0.333126450
0.171168420 0.001005360 0.511548850
0.002717080 0.833208700 0.214344360
0.160751430 0.996320780 0.631911440
0.333829950 0.162122230 0.586142590
0.502717080 0.333208700 0.273735400
0.337333380 0.168898250 0.459419280
0.502717080 0.333208700 0.392517490
0.336050410 0.166542030 0.333126450
0.505698280 0.336455730 0.513361220
0.336050410 0.166542030 0.214344360
0.490722450 0.325815990 0.632571560
0.331887280 0.498619380 0.586491260
0.502717080 0.666542030 0.273735400
0.336694460 0.501117100 0.459493350
0.502717080 0.666542030 0.392517490
0.336050410 0.499875370 0.333126450
0.503982210 0.667613290 0.512682100
0.336050410 0.499875370 0.214344360
0.491860790 0.658070080 0.632611460
0.337897510 0.836454760 0.583284860
0.502717080 0.999875370 0.273735400
0.337637030 0.834069290 0.457833510
0.502717080 0.999875370 0.392517490
0.336050410 0.833208700 0.333126450
0.501315810 0.998300590 0.513633900
0.336050410 0.833208700 0.214344360
0.512431270 0.011306250 0.632617000
0.674339840 0.172092290 0.584316080
0.836050410 0.333208700 0.273735400
0.667256460 0.164949820 0.458450240
0.836050410 0.333208700 0.392517490
0.669383750 0.166542030 0.333126450
0.836782470 0.332797780 0.510372030
0.669383750 0.166542030 0.214344360
0.842207760 0.341696910 0.630214780
0.669296240 0.499493940 0.583616870
0.836050410 0.666542030 0.273735400
0.671306480 0.500941820 0.458140200
0.836050410 0.666542030 0.392517490
0.669383750 0.499875370 0.333126450
0.834113300 0.665188570 0.516143670
0.669383750 0.499875370 0.214344360
0.842682460 0.675340690 0.636703130
0.663245340 0.830158930 0.586060610
0.836050410 0.999875370 0.273735400
0.670740450 0.833672330 0.459161100
0.836050410 0.999875370 0.392517490
0.669383750 0.833208700 0.333126450
0.836685210 0.001736050 0.512328800
0.669383750 0.833208700 0.214344360
0.824375720 0.992125600 0.632101920
0.098345980 0.266994100 0.572785690
0.263417080 0.239175370 0.273735400
0.075350410 0.093908700 0.273735400
0.233145970 0.065634590 0.573895300
0.103365120 0.267264680 0.453317480
0.263417080 0.239175370 0.392517490
0.075350410 0.093908700 0.392517490
0.235888190 0.066486290 0.452850860
0.096750410 0.260575370 0.333126450
0.268740690 0.232430680 0.513302470
0.068468480 0.100068800 0.511804650
0.242017080 0.072508700 0.333126450
0.096750410 0.260575370 0.214344360
0.266557630 0.237367120 0.633423230
0.073437430 0.099783840 0.631056160
0.242017080 0.072508700 0.214344360
0.100023800 0.605540530 0.572550740
0.263417080 0.572508700 0.273735400
0.075350410 0.427242030 0.273735400
0.233226650 0.397656150 0.574805160
0.104154170 0.601524520 0.453011720
0.263417080 0.572508700 0.392517490
0.075350410 0.427242030 0.392517490
0.235216650 0.399042080 0.453416420
0.096750410 0.593908700 0.333126450
0.268739030 0.565709160 0.513128850
0.069763940 0.435229630 0.512123300
0.242017080 0.405842030 0.333126450
0.096750410 0.593908700 0.214344360
0.266727910 0.574468480 0.633250800
0.082313400 0.439565250 0.630023980
0.242017080 0.405842030 0.214344360
0.102180830 0.935170800 0.571666980
0.263417080 0.905842030 0.273735400
0.075350410 0.760575370 0.273735400
0.237063690 0.732997680 0.573144230
0.103445990 0.934401160 0.453081050
0.263417080 0.905842030 0.392517490
0.075350410 0.760575370 0.392517490
0.236341440 0.733675450 0.452755690
0.096750410 0.927242030 0.333126450
0.271017770 0.900157950 0.511981820
0.069783930 0.768281700 0.512092410
0.242017080 0.739175370 0.333126450
0.096750410 0.927242030 0.214344360
0.270783980 0.908732980 0.629892040
0.082866370 0.775069860 0.630909580
0.242017080 0.739175370 0.214344360
0.435789630 0.263204600 0.574041790
0.596750410 0.239175370 0.273735400
0.408683750 0.093908700 0.273735400
0.571511330 0.069681410 0.574254490
0.436213100 0.267156460 0.453026410
0.596750410 0.239175370 0.392517490
0.408683750 0.093908700 0.392517490
0.569395120 0.066622040 0.452580250
0.430083750 0.260575370 0.333126450
0.604304160 0.234205880 0.512336500
0.402265050 0.100651290 0.513080660
0.575350410 0.072508700 0.333126450
0.430083750 0.260575370 0.214344360
0.609958110 0.251138370 0.629247730
0.399269100 0.087006330 0.633428430
0.575350410 0.072508700 0.214344360
0.433802900 0.598034300 0.573133720
0.596750410 0.572508700 0.273735400
0.408683750 0.427242030 0.273735400
0.565554240 0.400529090 0.572949290
0.436285120 0.599677090 0.453082880
0.596750410 0.572508700 0.392517490
0.408683750 0.427242030 0.392517490
0.568437220 0.399336030 0.453498880
0.430083750 0.593908700 0.333126450
0.603134800 0.565081950 0.512580950
0.400405570 0.432394650 0.513205340
0.575350410 0.405842030 0.333126450
0.430083750 0.593908700 0.214344360
0.604784660 0.575335440 0.632434540
0.407781680 0.432895740 0.634220400
0.575350410 0.405842030 0.214344360
0.438879390 0.935663650 0.571237360
0.596750410 0.905842030 0.273735400
0.408683750 0.760575370 0.273735400
0.565780020 0.728935730 0.573719860
0.437264130 0.934504000 0.453345240
0.596750410 0.905842030 0.392517490
0.408683750 0.760575370 0.392517490
0.568559740 0.731832970 0.453429690
0.430083750 0.927242030 0.333126450
0.602966970 0.898762800 0.512849920
0.402726990 0.766857570 0.511486820
0.575350410 0.739175370 0.333126450
0.430083750 0.927242030 0.214344360
0.589069630 0.896165590 0.632667810
0.412871780 0.769865080 0.630580700
0.575350410 0.739175370 0.214344360
0.773784160 0.270342230 0.572249080
0.930083750 0.239175370 0.273735400
0.742017080 0.093908700 0.273735400
0.900329900 0.062209460 0.571892780
0.770513150 0.267623960 0.452974870
0.930083750 0.239175370 0.392517490
0.742017080 0.093908700 0.392517490
0.901593090 0.064995590 0.453414500
0.763417080 0.260575370 0.333126450
0.936119880 0.231693110 0.511581850
0.735819010 0.101136280 0.512389070
0.908683750 0.072508700 0.333126450
0.763417080 0.260575370 0.214344360
0.920776170 0.226204200 0.629104160
0.747185110 0.105009720 0.632187520
0.908683750 0.072508700 0.214344360
0.771405880 0.599223090 0.572796900
0.930083750 0.572508700 0.273735400
0.742017080 0.427242030 0.273735400
0.906580780 0.398332690 0.572556410
0.769890130 0.600405320 0.453356580
0.930083750 0.572508700 0.392517490
0.742017080 0.427242030 0.392517490
0.902899720 0.399919890 0.452573560
0.763417080 0.593908700 0.333126450
0.936936710 0.567339430 0.512016790
0.736112480 0.434042490 0.512399950
0.908683750 0.405842030 0.333126450
0.763417080 0.593908700 0.214344360
0.924470290 0.562922700 0.631103610
0.735411910 0.426013790 0.631302420
0.908683750 0.405842030 0.214344360
0.764361770 0.932244630 0.574289170
0.930083750 0.905842030 0.273735400
0.742017080 0.760575370 0.273735400
0.903041480 0.733354170 0.575509960
0.769185360 0.933060090 0.452702120
0.930083750 0.905842030 0.392517490
0.742017080 0.760575370 0.392517490
0.902248650 0.733085510 0.452791230
0.763417080 0.927242030 0.333126450
0.935030520 0.898413550 0.512915250
0.734758620 0.765672130 0.512997390
0.908683750 0.739175370 0.333126450
0.763417080 0.927242030 0.214344360
0.937268010 0.912244140 0.632005550
0.736696140 0.758880220 0.632979450
0.908683750 0.739175370 0.214344360
0.465925780 0.634370240 0.704734810
0.111275870 0.301821970 0.700119050
0.116655350 0.637960970 0.701217670
0.147180890 0.970613660 0.704511240
0.468697600 0.271424010 0.698838770
0.559830570 0.055357190 0.697926510
0.879808360 0.355283580 0.702448680
0.906979690 0.715518340 0.697118480
0.786261230 0.954657040 0.700444840
0.649772460 0.626163510 0.735106190
0.427276850 0.645563500 0.798236640
0.363636460 0.532148650 0.811471560
0.514927390 0.666168850 0.853584880
0.352483330 0.752192010 0.790950290
0.699805860 0.556204740 0.769749880
0.313786150 0.517716590 0.778373870
0.408243450 0.468488470 0.816702890
0.318526380 0.536822090 0.848431110
0.559550500 0.603937600 0.861505600
0.556635270 0.730613850 0.845709570
0.473747120 0.679369870 0.891632680
0.307579180 0.761821330 0.827671650
0.390872900 0.819069870 0.783863270
0.301699430 0.742233480 0.757683350
0.608106520 0.607766870 0.704818110
0.055627710 0.341289180 0.711196980
0.134251510 0.574382650 0.716270270
0.191273620 0.928026060 0.723634330
0.497597530 0.209641490 0.709685540
0.622818550 0.032245530 0.710526470
0.894381940 0.295984790 0.722478610
0.973186760 0.693759610 0.705714820
0.815011970 0.897127560 0.716672920
0.676130040 0.485437280 0.766108900
0.778288030 0.560767310 0.756925020
0.701578090 0.590427910 0.810067300
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)
0.99783239 0.16295582 0.58260892
0.16938375 0.33320870 0.27373540
0.00491681 0.16726826 0.45777068
0.16938375 0.33320870 0.39251749
0.00271708 0.16654203 0.33312645
0.17099454 0.33626624 0.51300268
0.00271708 0.16654203 0.21434436
0.16085623 0.32033051 0.63199797
0.00350949 0.50127989 0.58378256
0.16938375 0.66654203 0.27373540
0.00430776 0.50274259 0.45837097
0.16938375 0.66654203 0.39251749
0.00271708 0.49987537 0.33312645
0.17407032 0.67258554 0.51284165
0.00271708 0.49987537 0.21434436
0.16047216 0.66261201 0.63088321
0.00165501 0.83684208 0.58495422
0.16938375 0.99987537 0.27373540
0.00083304 0.83193143 0.45863229
0.16938375 0.99987537 0.39251749
0.00271708 0.83320870 0.33312645
0.17116842 0.00100536 0.51154885
0.00271708 0.83320870 0.21434436
0.16075143 0.99632078 0.63191144
0.33382995 0.16212223 0.58614259
0.50271708 0.33320870 0.27373540
0.33733338 0.16889825 0.45941928
0.50271708 0.33320870 0.39251749
0.33605041 0.16654203 0.33312645
0.50569828 0.33645573 0.51336122
0.33605041 0.16654203 0.21434436
0.49072245 0.32581599 0.63257156
0.33188728 0.49861938 0.58649126
0.50271708 0.66654203 0.27373540
0.33669446 0.50111710 0.45949335
0.50271708 0.66654203 0.39251749
0.33605041 0.49987537 0.33312645
0.50398221 0.66761329 0.51268210
0.33605041 0.49987537 0.21434436
0.49186079 0.65807008 0.63261146
0.33789751 0.83645476 0.58328486
0.50271708 0.99987537 0.27373540
0.33763703 0.83406929 0.45783351
0.50271708 0.99987537 0.39251749
0.33605041 0.83320870 0.33312645
0.50131581 0.99830059 0.51363390
0.33605041 0.83320870 0.21434436
0.51243127 0.01130625 0.63261700
0.67433984 0.17209229 0.58431608
0.83605041 0.33320870 0.27373540
0.66725646 0.16494982 0.45845024
0.83605041 0.33320870 0.39251749
0.66938375 0.16654203 0.33312645
0.83678247 0.33279778 0.51037203
0.66938375 0.16654203 0.21434436
0.84220776 0.34169691 0.63021478
0.66929624 0.49949394 0.58361687
0.83605041 0.66654203 0.27373540
0.67130648 0.50094182 0.45814020
0.83605041 0.66654203 0.39251749
0.66938375 0.49987537 0.33312645
0.83411330 0.66518857 0.51614367
0.66938375 0.49987537 0.21434436
0.84268246 0.67534069 0.63670313
0.66324534 0.83015893 0.58606061
0.83605041 0.99987537 0.27373540
0.67074045 0.83367233 0.45916110
0.83605041 0.99987537 0.39251749
0.66938375 0.83320870 0.33312645
0.83668521 0.00173605 0.51232880
0.66938375 0.83320870 0.21434436
0.82437572 0.99212560 0.63210192
0.09834598 0.26699410 0.57278569
0.26341708 0.23917537 0.27373540
0.07535041 0.09390870 0.27373540
0.23314597 0.06563459 0.57389530
0.10336512 0.26726468 0.45331748
0.26341708 0.23917537 0.39251749
0.07535041 0.09390870 0.39251749
0.23588819 0.06648629 0.45285086
0.09675041 0.26057537 0.33312645
0.26874069 0.23243068 0.51330247
0.06846848 0.10006880 0.51180465
0.24201708 0.07250870 0.33312645
0.09675041 0.26057537 0.21434436
0.26655763 0.23736712 0.63342323
0.07343743 0.09978384 0.63105616
0.24201708 0.07250870 0.21434436
0.10002380 0.60554053 0.57255074
0.26341708 0.57250870 0.27373540
0.07535041 0.42724203 0.27373540
0.23322665 0.39765615 0.57480516
0.10415417 0.60152452 0.45301172
0.26341708 0.57250870 0.39251749
0.07535041 0.42724203 0.39251749
0.23521665 0.39904208 0.45341642
0.09675041 0.59390870 0.33312645
0.26873903 0.56570916 0.51312885
0.06976394 0.43522963 0.51212330
0.24201708 0.40584203 0.33312645
0.09675041 0.59390870 0.21434436
0.26672791 0.57446848 0.63325080
0.08231340 0.43956525 0.63002398
0.24201708 0.40584203 0.21434436
0.10218083 0.93517080 0.57166698
0.26341708 0.90584203 0.27373540
0.07535041 0.76057537 0.27373540
0.23706369 0.73299768 0.57314423
0.10344599 0.93440116 0.45308105
0.26341708 0.90584203 0.39251749
0.07535041 0.76057537 0.39251749
0.23634144 0.73367545 0.45275569
0.09675041 0.92724203 0.33312645
0.27101777 0.90015795 0.51198182
0.06978393 0.76828170 0.51209241
0.24201708 0.73917537 0.33312645
0.09675041 0.92724203 0.21434436
0.27078398 0.90873298 0.62989204
0.08286637 0.77506986 0.63090958
0.24201708 0.73917537 0.21434436
0.43578963 0.26320460 0.57404179
0.59675041 0.23917537 0.27373540
0.40868375 0.09390870 0.27373540
0.57151133 0.06968141 0.57425449
0.43621310 0.26715646 0.45302641
0.59675041 0.23917537 0.39251749
0.40868375 0.09390870 0.39251749
0.56939512 0.06662204 0.45258025
0.43008375 0.26057537 0.33312645
0.60430416 0.23420588 0.51233650
0.40226505 0.10065129 0.51308066
0.57535041 0.07250870 0.33312645
0.43008375 0.26057537 0.21434436
0.60995811 0.25113837 0.62924773
0.39926910 0.08700633 0.63342843
0.57535041 0.07250870 0.21434436
0.43380290 0.59803430 0.57313372
0.59675041 0.57250870 0.27373540
0.40868375 0.42724203 0.27373540
0.56555424 0.40052909 0.57294929
0.43628512 0.59967709 0.45308288
0.59675041 0.57250870 0.39251749
0.40868375 0.42724203 0.39251749
0.56843722 0.39933603 0.45349888
0.43008375 0.59390870 0.33312645
0.60313480 0.56508195 0.51258095
0.40040557 0.43239465 0.51320534
0.57535041 0.40584203 0.33312645
0.43008375 0.59390870 0.21434436
0.60478466 0.57533544 0.63243454
0.40778168 0.43289574 0.63422040
0.57535041 0.40584203 0.21434436
0.43887939 0.93566365 0.57123736
0.59675041 0.90584203 0.27373540
0.40868375 0.76057537 0.27373540
0.56578002 0.72893573 0.57371986
0.43726413 0.93450400 0.45334524
0.59675041 0.90584203 0.39251749
0.40868375 0.76057537 0.39251749
0.56855974 0.73183297 0.45342969
0.43008375 0.92724203 0.33312645
0.60296697 0.89876280 0.51284992
0.40272699 0.76685757 0.51148682
0.57535041 0.73917537 0.33312645
0.43008375 0.92724203 0.21434436
0.58906963 0.89616559 0.63266781
0.41287178 0.76986508 0.63058070
0.57535041 0.73917537 0.21434436
0.77378416 0.27034223 0.57224908
0.93008375 0.23917537 0.27373540
0.74201708 0.09390870 0.27373540
0.90032990 0.06220946 0.57189278
0.77051315 0.26762396 0.45297487
0.93008375 0.23917537 0.39251749
0.74201708 0.09390870 0.39251749
0.90159309 0.06499559 0.45341450
0.76341708 0.26057537 0.33312645
0.93611988 0.23169311 0.51158185
0.73581901 0.10113628 0.51238907
0.90868375 0.07250870 0.33312645
0.76341708 0.26057537 0.21434436
0.92077617 0.22620420 0.62910416
0.74718511 0.10500972 0.63218752
0.90868375 0.07250870 0.21434436
0.77140588 0.59922309 0.57279690
0.93008375 0.57250870 0.27373540
0.74201708 0.42724203 0.27373540
0.90658078 0.39833269 0.57255641
0.76989013 0.60040532 0.45335658
0.93008375 0.57250870 0.39251749
0.74201708 0.42724203 0.39251749
0.90289972 0.39991989 0.45257356
0.76341708 0.59390870 0.33312645
0.93693671 0.56733943 0.51201679
0.73611248 0.43404249 0.51239995
0.90868375 0.40584203 0.33312645
0.76341708 0.59390870 0.21434436
0.92447029 0.56292270 0.63110361
0.73541191 0.42601379 0.63130242
0.90868375 0.40584203 0.21434436
0.76436177 0.93224463 0.57428917
0.93008375 0.90584203 0.27373540
0.74201708 0.76057537 0.27373540
0.90304148 0.73335417 0.57550996
0.76918536 0.93306009 0.45270212
0.93008375 0.90584203 0.39251749
0.74201708 0.76057537 0.39251749
0.90224865 0.73308551 0.45279123
0.76341708 0.92724203 0.33312645
0.93503052 0.89841355 0.51291525
0.73475862 0.76567213 0.51299739
0.90868375 0.73917537 0.33312645
0.76341708 0.92724203 0.21434436
0.93726801 0.91224414 0.63200555
0.73669614 0.75888022 0.63297945
0.90868375 0.73917537 0.21434436
0.46592578 0.63437024 0.70473481
0.11127587 0.30182197 0.70011905
0.11665535 0.63796097 0.70121767
0.14718089 0.97061366 0.70451124
0.46869760 0.27142401 0.69883877
0.55983057 0.05535719 0.69792651
0.87980836 0.35528358 0.70244868
0.90697969 0.71551834 0.69711848
0.78626123 0.95465704 0.70044484
0.64977246 0.62616351 0.73510619
0.42727685 0.64556350 0.79823664
0.36363646 0.53214865 0.81147156
0.51492739 0.66616885 0.85358488
0.35248333 0.75219201 0.79095029
0.69980586 0.55620474 0.76974988
0.31378615 0.51771659 0.77837387
0.40824345 0.46848847 0.81670289
0.31852638 0.53682209 0.84843111
0.55955050 0.60393760 0.86150560
0.55663527 0.73061385 0.84570957
0.47374712 0.67936987 0.89163268
0.30757918 0.76182133 0.82767165
0.39087290 0.81906987 0.78386327
0.30169943 0.74223348 0.75768335
0.60810652 0.60776687 0.70481811
0.05562771 0.34128918 0.71119698
0.13425151 0.57438265 0.71627027
0.19127362 0.92802606 0.72363433
0.49759753 0.20964149 0.70968554
0.62281855 0.03224553 0.71052647
0.89438194 0.29598479 0.72247861
0.97318676 0.69375961 0.70571482
0.81501197 0.89712756 0.71667292
0.67613004 0.48543728 0.76610890
0.77828803 0.56076731 0.75692502
0.70157809 0.59042791 0.81006730
position of ions in cartesian coordinates (Angst):
13.80535038 2.25454917 14.43003443
2.34348177 4.61005566 6.77986744
0.06802574 2.31421325 11.33804589
2.34348177 4.61005566 9.72185749
0.03759173 2.30416561 8.25086259
2.36576760 4.65235776 12.70602986
0.03759173 2.30416561 5.30887253
2.22550063 4.43188152 15.65330044
0.04855499 6.93537771 14.45910309
2.34348177 9.22183561 6.77986744
0.05959932 6.95561467 11.35291385
2.34348177 9.22183561 9.72185749
0.03759173 6.91594570 8.25086259
2.40832206 9.30544962 12.70204147
0.03759173 6.91594570 5.30887253
2.22018689 9.16746245 15.62569011
0.02289763 11.57799470 14.48812272
2.34348177 13.83361570 6.77986744
0.01152539 11.51005419 11.35938621
2.34348177 13.83361570 9.72185749
0.03759173 11.52772566 8.25086259
2.36817329 0.01390950 12.67002145
0.03759173 11.52772566 5.30887253
2.22405069 13.78443674 15.65115727
4.61865086 2.24301617 14.51755622
6.95526173 4.61005566 6.77986744
4.66712201 2.33676471 11.37887835
6.95526173 4.61005566 9.72185749
4.64937168 2.30416561 8.25086259
6.99650764 4.65497942 12.71491016
4.64937168 2.30416561 5.30887253
6.78931194 4.50777500 15.66750710
4.59177336 6.89856865 14.52619207
6.95526173 9.22183561 6.77986744
4.65828233 6.93312546 11.38071291
6.95526173 9.22183561 9.72185749
4.64937168 6.91594570 8.25086259
6.97276523 9.23665686 12.69808975
4.64937168 6.91594570 5.30887253
6.80506126 9.10462330 15.66849534
4.67492694 11.57263600 14.44677608
6.95526173 13.83361570 6.77986744
4.67132311 11.53963221 11.33960206
6.95526173 13.83361570 9.72185749
4.64937168 11.52772566 8.25086259
6.93587468 13.81182808 12.72166389
4.64937168 11.52772566 5.30887253
7.08966085 0.15642581 15.66863255
9.32972096 2.38095534 14.47231730
11.56704168 4.61005566 6.77986744
9.23171999 2.28213684 11.35487721
11.56704168 4.61005566 9.72185749
9.26115177 2.30416561 8.25086259
11.57716998 4.60437044 12.64087402
9.26115177 2.30416561 5.30887253
11.65223071 4.72749293 15.60913446
9.25994104 6.91066849 14.45499929
11.56704168 9.22183561 6.77986744
9.28775340 6.93070040 11.34719815
11.56704168 9.22183561 9.72185749
9.26115177 6.91594570 8.25086259
11.54024110 9.20311003 12.78382577
9.26115177 6.91594570 5.30887253
11.65879835 9.34356806 15.76983766
9.17622478 11.48553105 14.51552575
11.56704168 13.83361570 6.77986744
9.27992218 11.53414013 11.37248376
11.56704168 13.83361570 9.72185749
9.26115177 11.52772566 8.25086259
11.57582435 0.02401884 12.68933923
9.26115177 11.52772566 5.30887253
11.40551837 13.72639500 15.65587507
1.36065007 3.69395415 14.18673306
3.64446486 3.30907256 6.77986744
1.04249854 1.29925879 6.77986744
3.22565376 0.90807687 14.21421583
1.43009158 3.69769772 11.22774921
3.64446486 3.30907256 9.72185749
1.04249854 1.29925879 9.72185749
3.26359331 0.91986043 11.21619199
1.33857482 3.60514884 8.25086259
3.71811882 3.21575748 12.71345504
0.94728470 1.38448587 12.67635710
3.34838859 1.00318252 8.25086259
1.33857482 3.60514884 5.30887253
3.68791544 3.28405481 15.68860122
1.01603181 1.38054335 15.62997373
3.34838859 1.00318252 5.30887253
1.38386328 8.37785912 14.18091383
3.64446486 7.92085252 6.77986744
1.04249854 5.91103875 6.77986744
3.22677000 5.50170804 14.23675121
1.44100835 8.32229625 11.22017616
3.64446486 7.92085252 9.72185749
1.04249854 5.91103875 9.72185749
3.25430233 5.52088285 11.23019975
1.33857482 8.21692879 8.25086259
3.71809585 7.82677857 12.70915483
0.96520783 6.02154991 12.68424941
3.34838859 5.61496247 8.25086259
1.33857482 8.21692879 5.30887253
3.69027132 7.94796674 15.68433048
1.13883388 6.08153469 15.60440874
3.34838859 5.61496247 5.30887253
1.41370652 12.93840598 14.15902489
3.64446486 12.53263247 6.77986744
1.04249854 10.52281884 6.77986744
3.27985675 10.14127212 14.19561336
1.43121044 12.92775774 11.22189332
3.64446486 12.53263247 9.72185749
1.04249854 10.52281884 9.72185749
3.26986418 10.15064930 11.21383482
1.33857482 12.82870875 8.25086259
3.74962299 12.45399129 12.68074524
0.96548440 10.62943854 12.68348433
3.34838859 10.22674256 8.25086259
1.33857482 12.82870875 5.30887253
3.74638843 12.57262975 15.60114085
1.14648440 10.72335504 15.62634324
3.34838859 10.22674256 5.30887253
6.02929770 3.64152513 14.21784409
8.25624482 3.30907256 6.77986744
5.65427863 1.29925879 6.77986744
7.90705356 0.96406600 14.22311224
6.03515655 3.69620046 11.22054000
8.25624482 3.30907256 9.72185749
5.65427863 1.29925879 9.72185749
7.87777508 0.92173857 11.20948953
5.95035491 3.60514884 8.25086259
8.36075352 3.24031798 12.68952994
5.56547374 1.39254482 12.70796126
7.96016854 1.00318252 8.25086259
5.95035491 3.60514884 5.30887253
8.43897784 3.47458474 15.58518261
5.52402375 1.20376216 15.68873002
7.96016854 1.00318252 5.30887253
6.00181061 8.27400787 14.19535305
8.25624482 7.92085252 6.77986744
5.65427863 5.91103875 6.77986744
7.82463520 5.54145614 14.19078510
6.03615297 8.29673643 11.22193865
8.25624482 7.92085252 9.72185749
5.65427863 5.91103875 9.72185749
7.86452221 5.52494975 11.23224212
5.95035491 8.21692879 8.25086259
8.34457502 7.81810091 12.69558447
5.53974720 5.98232700 12.71104933
7.96016854 5.61496247 8.25086259
5.95035491 8.21692879 5.30887253
8.36740140 7.95996143 15.66411339
5.64179819 5.98925975 15.70834550
7.96016854 5.61496247 5.30887253
6.07204558 12.94522472 14.14838408
8.25624482 12.53263247 6.77986744
5.65427863 10.52281884 6.77986744
7.82775894 10.08507366 14.20987054
6.04969791 12.92918057 11.22843677
8.25624482 12.53263247 9.72185749
5.65427863 10.52281884 9.72185749
7.86621731 10.12515796 11.23052842
5.95035491 12.82870875 8.25086259
8.34225304 12.43468892 12.70224630
5.57186483 10.60973521 12.66848510
7.96016854 10.22674256 8.25086259
5.95035491 12.82870875 5.30887253
8.14997861 12.39875563 15.66989101
5.71222145 10.65134514 15.61819755
7.96016854 10.22674256 5.30887253
10.70556694 3.74027667 14.17344232
12.86802491 3.30907256 6.77986744
10.26605859 1.29925879 6.77986744
12.45637028 0.86068903 14.16461750
10.66031140 3.70266848 11.21926346
12.86802491 3.30907256 9.72185749
10.26605859 1.29925879 9.72185749
12.47384694 0.89923609 11.23015220
10.56213486 3.60514884 8.25086259
12.95153682 3.20555295 12.67083880
10.18030618 1.39925482 12.69083199
12.57194863 1.00318252 8.25086259
10.56213486 3.60514884 5.30887253
12.73925138 3.12961202 15.58162667
10.33756004 1.45284518 15.65799521
12.57194863 1.00318252 5.30887253
10.67266263 8.29045519 14.18701071
12.86802491 7.92085252 6.77986744
10.26605859 5.91103875 6.77986744
12.54285333 5.51106820 14.18105426
10.65169171 8.30681174 11.22871764
12.86802491 7.92085252 9.72185749
10.26605859 5.91103875 9.72185749
12.49192461 5.53302765 11.20932383
10.56213486 8.21692879 8.25086259
12.96283794 7.84933391 12.68161137
10.18436644 6.00512542 12.69110147
12.57194863 5.61496247 8.25086259
10.56213486 8.21692879 5.30887253
12.79036078 7.78822695 15.63114897
10.17467381 5.89404563 15.63607309
12.57194863 5.61496247 5.30887253
10.57520497 12.89792142 14.22397119
12.86802491 12.53263247 6.77986744
10.26605859 10.52281884 6.77986744
12.49388591 10.14620428 14.25420767
10.64194098 12.90920359 11.21250800
12.86802491 12.53263247 9.72185749
10.26605859 10.52281884 9.72185749
12.48291684 10.14248728 11.21471507
10.56213486 12.82870875 8.25086259
12.93646515 12.42985692 12.70386440
10.16563533 10.59333425 12.70589884
12.57194863 10.22674256 8.25086259
10.56213486 12.82870875 5.30887253
12.96742159 12.62120784 15.65348818
10.19244157 10.49936586 15.67760970
12.57194863 10.22674256 5.30887253
6.44624158 8.77672796 17.45484358
1.53953950 4.17580957 17.34052063
1.61396643 8.82640693 17.36773120
2.03629765 13.42876999 17.44930621
6.48459065 3.75524346 17.30881070
7.74544628 0.76588555 17.28621588
12.17244780 4.91546913 17.39822081
12.54837238 9.89943951 17.26620263
10.87819145 13.20800473 17.34858978
8.98982291 8.66318506 18.20708071
5.91152049 8.93159051 19.77069317
5.03103406 7.36245750 20.09849514
7.12419552 9.21667254 21.14155616
4.87672671 10.40683220 19.59022514
9.68205201 7.69528169 19.06513424
4.34133807 7.16278505 19.27873288
5.64818693 6.48169727 20.22806451
4.40692077 7.42711613 21.01390780
7.74157141 8.35568203 21.33773624
7.70123822 10.10829102 20.94650080
6.55445248 9.39931314 22.08392255
4.25546253 10.54005712 20.49973832
5.40785947 11.33211014 19.41469412
4.17411419 10.26905256 18.76627091
8.41336046 8.40866129 17.45690676
0.76962828 4.72185184 17.61489835
1.85741529 7.94677925 17.74055340
2.64633557 12.83955607 17.92294614
6.88443101 2.90046129 17.57746307
8.61690640 0.44612787 17.59829119
12.37407823 4.09505020 17.89432131
13.46436971 9.59840008 17.47911643
11.27596771 12.41206482 17.75052622
9.35448899 6.71618982 18.97495459
10.76787951 7.75840639 18.74748862
9.70657141 8.16877088 20.06371448
--------------------------------------------------------------------------------------------------------
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 808378. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 37271. 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 1410
Maximum index for augmentation-charges 1766 (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) : 0.2517371E+05 (-0.8053594E+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 = 618504.10855047
-Hartree energ DENC = -783105.70521549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.52997321
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = -0.03445757
eigenvalues EBANDS = -5765.88813655
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25173.70765300 eV
energy without entropy = 25173.74211056 energy(sigma->0) = 25173.71913885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2511
total energy-change (2. order) :-0.2288508E+05 (-0.2179513E+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 = 618504.10855047
-Hartree energ DENC = -783105.70521549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.52997321
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = -0.05797178
eigenvalues EBANDS = -28650.94062400
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2288.63165133 eV
energy without entropy = 2288.68962311 energy(sigma->0) = 2288.65097526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2637
total energy-change (2. order) :-0.4501643E+04 (-0.4451324E+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 = 618504.10855047
-Hartree energ DENC = -783105.70521549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.52997321
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.17983973
eigenvalues EBANDS = -33152.82192163
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2213.01183478 eV
energy without entropy = -2213.19167451 energy(sigma->0) = -2213.07178136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3249
total energy-change (2. order) :-0.4380106E+03 (-0.4368849E+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 = 618504.10855047
-Hartree energ DENC = -783105.70521549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.52997321
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.30688290
eigenvalues EBANDS = -33590.95954156
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2651.02241154 eV
energy without entropy = -2651.32929444 energy(sigma->0) = -2651.12470584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.6026006E+02 (-0.6024433E+02)
number of electron 1829.0001858 magnetization
augmentation part 367.2661778 magnetization
Broyden mixing:
rms(total) = 0.19220E+02 rms(broyden)= 0.19216E+02
rms(prec ) = 0.20066E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -783105.70521549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8797.52997321
PAW double counting = 144984.33973578 -143836.09382068
entropy T*S EENTRO = 0.29532139
eigenvalues EBANDS = -33651.20804055
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2711.28247205 eV
energy without entropy = -2711.57779344 energy(sigma->0) = -2711.38091251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3105
total energy-change (2. order) : 0.5856246E+03 (-0.4770523E+03)
number of electron 1829.0001035 magnetization
augmentation part 383.3278721 magnetization
Broyden mixing:
rms(total) = 0.93746E+01 rms(broyden)= 0.93618E+01
rms(prec ) = 0.99461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7499
0.7499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -783782.20971322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8878.58825830
PAW double counting = 167506.29530644 -166625.54037170
entropy T*S EENTRO = -0.16619776
eigenvalues EBANDS = -32202.18469354
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2125.65783718 eV
energy without entropy = -2125.49163942 energy(sigma->0) = -2125.60243792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3222
total energy-change (2. order) : 0.2273455E+02 (-0.1332931E+03)
number of electron 1829.0001389 magnetization
augmentation part 352.8925005 magnetization
Broyden mixing:
rms(total) = 0.51591E+01 rms(broyden)= 0.51564E+01
rms(prec ) = 0.55096E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0505
1.4799 0.6212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -784008.38161056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8858.08806314
PAW double counting = 178021.92731089 -177103.50289182
entropy T*S EENTRO = -0.07402769
eigenvalues EBANDS = -31970.53970527
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2102.92328700 eV
energy without entropy = -2102.84925931 energy(sigma->0) = -2102.89861110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3267
total energy-change (2. order) : 0.3133688E+02 (-0.1808590E+02)
number of electron 1829.0001321 magnetization
augmentation part 356.1687577 magnetization
Broyden mixing:
rms(total) = 0.34904E+01 rms(broyden)= 0.34872E+01
rms(prec ) = 0.37996E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9329
1.6149 0.5918 0.5918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -784164.58848370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8851.01125813
PAW double counting = 190766.27233261 -189759.02549418
entropy T*S EENTRO = -0.01586354
eigenvalues EBANDS = -31864.79973375
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2071.58641013 eV
energy without entropy = -2071.57054659 energy(sigma->0) = -2071.58112228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) : 0.1982273E+01 (-0.2166499E+02)
number of electron 1829.0001368 magnetization
augmentation part 353.9057549 magnetization
Broyden mixing:
rms(total) = 0.21199E+01 rms(broyden)= 0.21154E+01
rms(prec ) = 0.22806E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9922
2.0409 0.9130 0.5074 0.5074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -784473.87210947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8851.38141123
PAW double counting = 196507.95781717 -195446.10404478
entropy T*S EENTRO = -0.06623487
eigenvalues EBANDS = -31608.46055076
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2069.60413718 eV
energy without entropy = -2069.53790231 energy(sigma->0) = -2069.58205889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) : 0.2401640E+01 (-0.5101481E+01)
number of electron 1829.0001284 magnetization
augmentation part 354.3586017 magnetization
Broyden mixing:
rms(total) = 0.19043E+01 rms(broyden)= 0.19027E+01
rms(prec ) = 0.20506E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9194
2.1166 1.0082 0.5079 0.5079 0.4563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -784600.96961979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8855.91807831
PAW double counting = 202788.23521264 -201621.17492342
entropy T*S EENTRO = -0.10967515
eigenvalues EBANDS = -31588.66114405
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2067.20249715 eV
energy without entropy = -2067.09282200 energy(sigma->0) = -2067.16593877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3177
total energy-change (2. order) : 0.3352542E+01 (-0.1653326E+01)
number of electron 1829.0001335 magnetization
augmentation part 352.3241171 magnetization
Broyden mixing:
rms(total) = 0.11041E+01 rms(broyden)= 0.11018E+01
rms(prec ) = 0.12614E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8946
2.1189 1.1384 0.6148 0.6148 0.4991 0.3813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -784701.04230194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8858.38919157
PAW double counting = 203867.32184517 -202657.72345884
entropy T*S EENTRO = 0.02647541
eigenvalues EBANDS = -31530.38128074
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.84995509 eV
energy without entropy = -2063.87643049 energy(sigma->0) = -2063.85878022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3258
total energy-change (2. order) : 0.3462227E+00 (-0.2169968E+01)
number of electron 1829.0001341 magnetization
augmentation part 351.8972257 magnetization
Broyden mixing:
rms(total) = 0.10087E+01 rms(broyden)= 0.10037E+01
rms(prec ) = 0.11120E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8699
1.8984 1.7172 0.7506 0.5146 0.5146 0.4450 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -784834.71282423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8860.90529811
PAW double counting = 204450.39772576 -203201.51666703
entropy T*S EENTRO = 0.00129771
eigenvalues EBANDS = -31438.13813697
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.50373235 eV
energy without entropy = -2063.50503006 energy(sigma->0) = -2063.50416492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) : 0.2459802E+00 (-0.1504147E+01)
number of electron 1829.0001353 magnetization
augmentation part 351.1731943 magnetization
Broyden mixing:
rms(total) = 0.81156E+00 rms(broyden)= 0.80862E+00
rms(prec ) = 0.87947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8522
2.1549 1.7690 0.7970 0.5283 0.4886 0.4886 0.2954 0.2954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -784926.62835224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8863.73333064
PAW double counting = 204684.65622959 -203399.43750923
entropy T*S EENTRO = -0.04124451
eigenvalues EBANDS = -31385.09978067
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.25775214 eV
energy without entropy = -2063.21650762 energy(sigma->0) = -2063.24400397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3150
total energy-change (2. order) : 0.5286292E+00 (-0.2391347E+00)
number of electron 1829.0001352 magnetization
augmentation part 351.2386394 magnetization
Broyden mixing:
rms(total) = 0.76323E+00 rms(broyden)= 0.76184E+00
rms(prec ) = 0.85695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8267
2.2904 1.6816 0.8286 0.5480 0.5480 0.5748 0.3593 0.3593 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -784980.32311274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8865.86712666
PAW double counting = 205297.26903459 -203984.11818461
entropy T*S EENTRO = -0.05621444
eigenvalues EBANDS = -31360.92734671
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.72912295 eV
energy without entropy = -2062.67290851 energy(sigma->0) = -2062.71038480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.2957479E+00 (-0.4416254E+00)
number of electron 1829.0001352 magnetization
augmentation part 351.2177369 magnetization
Broyden mixing:
rms(total) = 0.39936E+00 rms(broyden)= 0.39507E+00
rms(prec ) = 0.46198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8253
2.4806 1.6977 0.9132 0.5581 0.5581 0.5564 0.5564 0.3525 0.3525 0.2282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -785026.19194775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8866.62042254
PAW double counting = 205499.23998549 -204177.91887646
entropy T*S EENTRO = -0.09524442
eigenvalues EBANDS = -31323.64728877
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.43337507 eV
energy without entropy = -2062.33813065 energy(sigma->0) = -2062.40162693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) : 0.1311769E+00 (-0.1427952E+00)
number of electron 1829.0001344 magnetization
augmentation part 351.3151179 magnetization
Broyden mixing:
rms(total) = 0.21237E+00 rms(broyden)= 0.20996E+00
rms(prec ) = 0.25061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8188
2.6287 1.3724 1.3724 0.7061 0.5010 0.5010 0.5423 0.4345 0.4345 0.3008
0.2128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -785081.24572753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8867.88405210
PAW double counting = 205841.35356891 -204506.11754895
entropy T*S EENTRO = -0.14316173
eigenvalues EBANDS = -31283.59295522
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.30219812 eV
energy without entropy = -2062.15903639 energy(sigma->0) = -2062.25447754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3123
total energy-change (2. order) : 0.5733936E-02 (-0.4316105E-01)
number of electron 1829.0001339 magnetization
augmentation part 351.2956852 magnetization
Broyden mixing:
rms(total) = 0.23587E+00 rms(broyden)= 0.23501E+00
rms(prec ) = 0.29081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8029
2.7054 1.4668 1.4668 0.6935 0.5649 0.5649 0.4912 0.4912 0.3700 0.3042
0.3042 0.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -785126.83220763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.36712779
PAW double counting = 205979.60462296 -204638.54886217
entropy T*S EENTRO = -0.13039249
eigenvalues EBANDS = -31244.31632694
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.29646418 eV
energy without entropy = -2062.16607169 energy(sigma->0) = -2062.25300002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3204
total energy-change (2. order) : 0.2745936E-01 (-0.5305903E-01)
number of electron 1829.0001348 magnetization
augmentation part 351.2443742 magnetization
Broyden mixing:
rms(total) = 0.19123E+00 rms(broyden)= 0.18951E+00
rms(prec ) = 0.22752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7820
2.6904 1.4673 1.4673 0.8171 0.5589 0.5589 0.5544 0.5544 0.3763 0.3763
0.3379 0.2135 0.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -785161.28108927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.52532478
PAW double counting = 206047.04438922 -204703.03371642
entropy T*S EENTRO = -0.13657139
eigenvalues EBANDS = -31212.94691604
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.26900483 eV
energy without entropy = -2062.13243343 energy(sigma->0) = -2062.22348103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3231
total energy-change (2. order) : 0.2842326E-01 (-0.1189205E-01)
number of electron 1829.0001345 magnetization
augmentation part 351.1796751 magnetization
Broyden mixing:
rms(total) = 0.81082E-01 rms(broyden)= 0.80400E-01
rms(prec ) = 0.96882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7787
2.6956 1.5605 1.5605 0.9097 0.5748 0.5748 0.5617 0.5617 0.4180 0.4180
0.3251 0.3251 0.2186 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -785177.28392966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.68523816
PAW double counting = 206022.85164909 -204676.47123871
entropy T*S EENTRO = -0.13791002
eigenvalues EBANDS = -31199.44396473
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.24058157 eV
energy without entropy = -2062.10267156 energy(sigma->0) = -2062.19461157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3141
total energy-change (2. order) : 0.2922997E-02 (-0.4629295E-02)
number of electron 1829.0001345 magnetization
augmentation part 351.1469579 magnetization
Broyden mixing:
rms(total) = 0.73471E-01 rms(broyden)= 0.73171E-01
rms(prec ) = 0.87974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7779
2.7158 1.6047 1.6047 0.9689 0.6115 0.6115 0.5992 0.5992 0.4910 0.4910
0.3593 0.3021 0.3021 0.2140 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -785211.45722955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.79066547
PAW double counting = 206002.56024372 -204654.17008492
entropy T*S EENTRO = -0.13945640
eigenvalues EBANDS = -31167.38137119
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.23765857 eV
energy without entropy = -2062.09820217 energy(sigma->0) = -2062.19117311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3087
total energy-change (2. order) : 0.5534756E-02 (-0.2648340E-02)
number of electron 1829.0001346 magnetization
augmentation part 351.1273021 magnetization
Broyden mixing:
rms(total) = 0.46282E-01 rms(broyden)= 0.46030E-01
rms(prec ) = 0.59417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8107
2.6962 2.1353 1.3529 1.3529 0.9246 0.5668 0.5668 0.5385 0.5385 0.4830
0.4830 0.3213 0.3213 0.2826 0.2148 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -785241.36042119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8868.94390985
PAW double counting = 205989.61533426 -204639.13135004
entropy T*S EENTRO = -0.13652603
eigenvalues EBANDS = -31139.72264499
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.23212382 eV
energy without entropy = -2062.09559779 energy(sigma->0) = -2062.18661514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3213
total energy-change (2. order) :-0.3363991E-03 (-0.4231496E-02)
number of electron 1829.0001344 magnetization
augmentation part 351.1135916 magnetization
Broyden mixing:
rms(total) = 0.79028E-01 rms(broyden)= 0.78449E-01
rms(prec ) = 0.91577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8024
2.7103 2.2653 1.3902 1.3902 0.9820 0.5762 0.5762 0.5676 0.5676 0.4898
0.4898 0.3643 0.3089 0.3089 0.2297 0.2297 0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -785279.80502437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.08081993
PAW double counting = 205966.33168555 -204614.27503292
entropy T*S EENTRO = -0.13082567
eigenvalues EBANDS = -31102.99365703
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.23246022 eV
energy without entropy = -2062.10163455 energy(sigma->0) = -2062.18885166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3087
total energy-change (2. order) : 0.4171807E-02 (-0.1337763E-02)
number of electron 1829.0001345 magnetization
augmentation part 351.1187968 magnetization
Broyden mixing:
rms(total) = 0.33666E-01 rms(broyden)= 0.33491E-01
rms(prec ) = 0.42501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8026
2.5924 2.5294 1.4529 1.4529 0.9397 0.6566 0.6566 0.5650 0.5650 0.5102
0.5102 0.3757 0.3757 0.2936 0.2936 0.2675 0.2168 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -785300.18904039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.12030291
PAW double counting = 205964.54941993 -204612.27104541
entropy T*S EENTRO = -0.13855026
eigenvalues EBANDS = -31082.85894948
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.22828841 eV
energy without entropy = -2062.08973815 energy(sigma->0) = -2062.18210499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3078
total energy-change (2. order) :-0.1076776E-02 (-0.7233063E-03)
number of electron 1829.0001344 magnetization
augmentation part 351.1181356 magnetization
Broyden mixing:
rms(total) = 0.29427E-01 rms(broyden)= 0.29271E-01
rms(prec ) = 0.38117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8066
2.6660 2.6660 1.5334 1.5334 0.8969 0.7128 0.7128 0.5489 0.5489 0.5470
0.5470 0.4383 0.4383 0.3086 0.3086 0.2754 0.1939 0.2205 0.2292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -785322.70449040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.15793223
PAW double counting = 205953.06355748 -204600.83061229
entropy T*S EENTRO = -0.13939107
eigenvalues EBANDS = -31060.33593544
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.22936519 eV
energy without entropy = -2062.08997412 energy(sigma->0) = -2062.18290150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3060
total energy-change (2. order) :-0.1001837E-02 (-0.5171094E-03)
number of electron 1829.0001345 magnetization
augmentation part 351.1140779 magnetization
Broyden mixing:
rms(total) = 0.14803E-01 rms(broyden)= 0.14531E-01
rms(prec ) = 0.21157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8358
2.8282 2.8282 1.6520 1.6520 1.0291 1.0291 0.5611 0.5611 0.5976 0.5976
0.5189 0.5189 0.4168 0.4168 0.3033 0.3033 0.2656 0.1940 0.2208 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -785345.93125830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.19528498
PAW double counting = 205947.07348684 -204594.81810666
entropy T*S EENTRO = -0.13795344
eigenvalues EBANDS = -31037.17139475
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.23036702 eV
energy without entropy = -2062.09241359 energy(sigma->0) = -2062.18438254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2943
total energy-change (2. order) :-0.3541896E-02 (-0.3227851E-03)
number of electron 1829.0001345 magnetization
augmentation part 351.1124912 magnetization
Broyden mixing:
rms(total) = 0.24800E-01 rms(broyden)= 0.24701E-01
rms(prec ) = 0.29801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8488
3.0638 2.9003 1.7222 1.7222 1.1052 1.1052 0.5527 0.5527 0.5794 0.5794
0.5116 0.5116 0.5250 0.5250 0.3537 0.3076 0.3076 0.2595 0.1940 0.2186
0.2275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -785375.82795273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.22975465
PAW double counting = 205941.38401421 -204589.31126461
entropy T*S EENTRO = -0.14006038
eigenvalues EBANDS = -31007.12797435
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.23390892 eV
energy without entropy = -2062.09384854 energy(sigma->0) = -2062.18722213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2961
total energy-change (2. order) :-0.2521739E-02 (-0.1685560E-03)
number of electron 1829.0001345 magnetization
augmentation part 351.1150093 magnetization
Broyden mixing:
rms(total) = 0.13722E-01 rms(broyden)= 0.13649E-01
rms(prec ) = 0.17367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8717
3.5854 2.7088 2.0882 1.5819 1.0829 1.0829 0.7870 0.7870 0.5596 0.5596
0.5218 0.5218 0.5164 0.5164 0.4069 0.3554 0.3072 0.3072 0.2624 0.1939
0.2194 0.2255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -785395.35234266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.24002128
PAW double counting = 205937.11299755 -204585.29953005
entropy T*S EENTRO = -0.13941179
eigenvalues EBANDS = -30987.35773930
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.23643066 eV
energy without entropy = -2062.09701887 energy(sigma->0) = -2062.18996006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2799
total energy-change (2. order) :-0.3049033E-02 (-0.1310908E-03)
number of electron 1829.0001344 magnetization
augmentation part 351.1159080 magnetization
Broyden mixing:
rms(total) = 0.65682E-02 rms(broyden)= 0.64670E-02
rms(prec ) = 0.84848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9106
4.2665 2.7428 1.9386 1.9386 1.2108 1.2108 0.8116 0.8116 0.5577 0.5577
0.5952 0.5419 0.5419 0.4793 0.4793 0.4023 0.3408 0.3081 0.3081 0.2623
0.1940 0.2194 0.2253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -785413.40429156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.25115223
PAW double counting = 205939.11025821 -204587.38993448
entropy T*S EENTRO = -0.13929508
eigenvalues EBANDS = -30969.22694332
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.23947969 eV
energy without entropy = -2062.10018461 energy(sigma->0) = -2062.19304800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2655
total energy-change (2. order) :-0.2354580E-02 (-0.5999042E-04)
number of electron 1829.0001344 magnetization
augmentation part 351.1133649 magnetization
Broyden mixing:
rms(total) = 0.79395E-02 rms(broyden)= 0.78977E-02
rms(prec ) = 0.94010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9414
4.8426 2.7363 2.0781 2.0781 1.2735 1.2735 0.8101 0.8101 0.7760 0.5582
0.5582 0.5296 0.5296 0.5185 0.5185 0.4268 0.4268 0.3320 0.3082 0.3082
0.2618 0.1939 0.2193 0.2256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -785425.34782956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.25427989
PAW double counting = 205935.92918175 -204584.28140906
entropy T*S EENTRO = -0.13977340
eigenvalues EBANDS = -30957.21585819
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.24183427 eV
energy without entropy = -2062.10206087 energy(sigma->0) = -2062.19524314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2655
total energy-change (2. order) :-0.1595663E-02 (-0.2860802E-04)
number of electron 1829.0001345 magnetization
augmentation part 351.1116303 magnetization
Broyden mixing:
rms(total) = 0.34740E-02 rms(broyden)= 0.34140E-02
rms(prec ) = 0.45530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9724
5.4997 2.7407 2.1829 2.1829 1.3001 1.3001 0.9383 0.8436 0.8436 0.5568
0.5568 0.5680 0.5680 0.5216 0.5216 0.4516 0.4516 0.4327 0.3081 0.3081
0.3312 0.2618 0.1939 0.2193 0.2256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -785431.77854710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.25831872
PAW double counting = 205935.29720554 -204583.64843851
entropy T*S EENTRO = -0.13965077
eigenvalues EBANDS = -30950.79189212
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.24342993 eV
energy without entropy = -2062.10377916 energy(sigma->0) = -2062.19687968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2430
total energy-change (2. order) :-0.1411690E-02 (-0.1414173E-04)
number of electron 1829.0001345 magnetization
augmentation part 351.1132734 magnetization
Broyden mixing:
rms(total) = 0.32750E-02 rms(broyden)= 0.32616E-02
rms(prec ) = 0.39699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0092
6.2421 2.7562 2.3067 2.3067 1.6084 1.1455 1.1455 0.8276 0.8276 0.5584
0.5584 0.6648 0.5567 0.5567 0.5216 0.5216 0.4387 0.4387 0.4085 0.3082
0.3082 0.3317 0.2619 0.1939 0.2193 0.2256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -785435.87066672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.25583367
PAW double counting = 205935.40262066 -204583.82300862
entropy T*S EENTRO = -0.13950389
eigenvalues EBANDS = -30946.62969101
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.24484162 eV
energy without entropy = -2062.10533773 energy(sigma->0) = -2062.19834033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2205
total energy-change (2. order) :-0.1111097E-02 (-0.7961804E-05)
number of electron 1829.0001344 magnetization
augmentation part 351.1141173 magnetization
Broyden mixing:
rms(total) = 0.20557E-02 rms(broyden)= 0.20454E-02
rms(prec ) = 0.26170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0426
6.9838 2.9602 2.3140 2.3140 1.6932 1.1977 1.1977 0.9692 0.8089 0.8089
0.5584 0.5584 0.5256 0.5256 0.5604 0.5604 0.4862 0.4862 0.3980 0.3980
0.3081 0.3081 0.3294 0.1939 0.2618 0.2193 0.2256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -785438.21432128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.25231347
PAW double counting = 205936.06693929 -204584.53908375
entropy T*S EENTRO = -0.13953645
eigenvalues EBANDS = -30944.23183831
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.24595272 eV
energy without entropy = -2062.10641628 energy(sigma->0) = -2062.19944057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1935
total energy-change (2. order) :-0.8121119E-03 (-0.3704741E-05)
number of electron 1829.0001344 magnetization
augmentation part 351.1141063 magnetization
Broyden mixing:
rms(total) = 0.12391E-02 rms(broyden)= 0.12334E-02
rms(prec ) = 0.16099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0504
7.3474 3.0464 2.4128 2.2805 1.6534 1.3524 1.1163 1.1163 0.8148 0.8148
0.5581 0.5581 0.6052 0.6052 0.5261 0.5261 0.5061 0.5061 0.4193 0.4193
0.3817 0.3081 0.3081 0.3294 0.2619 0.1939 0.2193 0.2256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -785439.37216279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.24902194
PAW double counting = 205935.74247949 -204584.24992506
entropy T*S EENTRO = -0.13957098
eigenvalues EBANDS = -30943.03618174
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.24676483 eV
energy without entropy = -2062.10719386 energy(sigma->0) = -2062.20024117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1719
total energy-change (2. order) :-0.5030616E-03 (-0.1833960E-05)
number of electron 1829.0001344 magnetization
augmentation part 351.1137338 magnetization
Broyden mixing:
rms(total) = 0.89247E-03 rms(broyden)= 0.88631E-03
rms(prec ) = 0.11754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0718
7.6286 3.1452 2.7244 2.0222 2.0222 1.4744 1.1402 1.1402 0.8212 0.8212
0.7705 0.5583 0.5583 0.6322 0.5271 0.5271 0.5253 0.5253 0.4407 0.4287
0.4287 0.3081 0.3081 0.3733 0.3291 0.2619 0.1939 0.2193 0.2256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -785439.74400547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.24807025
PAW double counting = 205935.92451814 -204584.41595519
entropy T*S EENTRO = -0.13948972
eigenvalues EBANDS = -30942.67998020
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.24726789 eV
energy without entropy = -2062.10777817 energy(sigma->0) = -2062.20077132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1818
total energy-change (2. order) :-0.5036884E-03 (-0.2243627E-05)
number of electron 1829.0001344 magnetization
augmentation part 351.1136164 magnetization
Broyden mixing:
rms(total) = 0.85996E-03 rms(broyden)= 0.85748E-03
rms(prec ) = 0.10546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1047
7.9506 3.5588 2.8618 2.2433 2.2433 1.4558 1.1397 1.1397 1.0284 0.8238
0.8238 0.5582 0.5582 0.5263 0.5263 0.5895 0.5895 0.5324 0.5324 0.4227
0.4227 0.4147 0.3081 0.3081 0.1939 0.2193 0.2256 0.2619 0.3293 0.3536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -785439.88658697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.24669325
PAW double counting = 205936.70034654 -204585.16559042
entropy T*S EENTRO = -0.13950340
eigenvalues EBANDS = -30942.56270487
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.24777158 eV
energy without entropy = -2062.10826818 energy(sigma->0) = -2062.20127045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1692
total energy-change (2. order) :-0.3223104E-03 (-0.1469482E-05)
number of electron 1829.0001344 magnetization
augmentation part 351.1135994 magnetization
Broyden mixing:
rms(total) = 0.44203E-03 rms(broyden)= 0.43893E-03
rms(prec ) = 0.54922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1299
8.2276 4.2036 2.8424 2.2907 2.2907 1.4149 1.4149 1.0875 1.0875 0.8230
0.8230 0.5583 0.5583 0.6631 0.6631 0.5266 0.5266 0.5327 0.5327 0.4720
0.4720 0.4085 0.4085 0.3081 0.3081 0.1939 0.2193 0.2256 0.2619 0.3295
0.3532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -785439.92784544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.24549007
PAW double counting = 205937.02507706 -204585.47370116
entropy T*S EENTRO = -0.13953087
eigenvalues EBANDS = -30942.53715785
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.24809389 eV
energy without entropy = -2062.10856302 energy(sigma->0) = -2062.20158360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1611
total energy-change (2. order) :-0.1166162E-03 (-0.6189119E-06)
number of electron 1829.0001344 magnetization
augmentation part 351.1136275 magnetization
Broyden mixing:
rms(total) = 0.34419E-03 rms(broyden)= 0.34198E-03
rms(prec ) = 0.40854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1463
8.3828 4.6187 2.6934 2.5548 1.9437 1.9310 1.3441 1.1139 1.1139 0.8555
0.8555 0.7582 0.7582 0.5582 0.5582 0.5262 0.5262 0.5454 0.5454 0.5076
0.5076 0.4646 0.4093 0.4093 0.3081 0.3081 0.1939 0.2193 0.2256 0.2619
0.3296 0.3525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -785439.92088383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.24504702
PAW double counting = 205936.89299892 -204585.33782215
entropy T*S EENTRO = -0.13953383
eigenvalues EBANDS = -30942.54759095
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.24821051 eV
energy without entropy = -2062.10867668 energy(sigma->0) = -2062.20169923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1593
total energy-change (2. order) :-0.5367683E-04 (-0.4008528E-06)
number of electron 1829.0001344 magnetization
augmentation part 351.1136354 magnetization
Broyden mixing:
rms(total) = 0.25200E-03 rms(broyden)= 0.25159E-03
rms(prec ) = 0.29998E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1628
8.4775 4.9568 2.7002 2.7002 2.0791 2.0791 1.2870 1.2870 0.9819 0.9819
0.8446 0.8446 0.5582 0.5582 0.6846 0.6491 0.6491 0.5261 0.5261 0.5273
0.5273 0.4649 0.4649 0.4087 0.4087 0.3081 0.3081 0.1939 0.2193 0.2256
0.2619 0.3295 0.3522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -785439.91051314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.24509520
PAW double counting = 205936.59666084 -204585.04223740
entropy T*S EENTRO = -0.13952764
eigenvalues EBANDS = -30942.55731634
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.24826419 eV
energy without entropy = -2062.10873654 energy(sigma->0) = -2062.20175497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1611
total energy-change (2. order) :-0.3100015E-04 (-0.3119008E-06)
number of electron 1829.0001344 magnetization
augmentation part 351.1137094 magnetization
Broyden mixing:
rms(total) = 0.13847E-03 rms(broyden)= 0.13758E-03
rms(prec ) = 0.17663E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1817
8.5439 5.3948 2.7874 2.7874 2.1681 2.1681 1.3795 1.1775 1.1775 0.9597
0.8401 0.8401 0.8265 0.8265 0.5582 0.5582 0.5260 0.5260 0.5465 0.5465
0.5339 0.5339 0.4985 0.4497 0.4117 0.4117 0.3081 0.3081 0.1939 0.2193
0.2256 0.2619 0.3295 0.3529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -785439.91159116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.24523040
PAW double counting = 205936.53531358 -204584.98095212
entropy T*S EENTRO = -0.13951280
eigenvalues EBANDS = -30942.55635740
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.24829519 eV
energy without entropy = -2062.10878239 energy(sigma->0) = -2062.20179092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1593
total energy-change (2. order) :-0.2032539E-04 (-0.2198897E-06)
number of electron 1829.0001344 magnetization
augmentation part 351.1137333 magnetization
Broyden mixing:
rms(total) = 0.15853E-03 rms(broyden)= 0.15788E-03
rms(prec ) = 0.18759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
8.5949 5.5883 2.8503 2.8503 2.1343 2.1343 1.4565 1.4565 1.0626 1.0626
0.8889 0.8889 0.8436 0.8436 0.5582 0.5582 0.6200 0.6200 0.5260 0.5260
0.5254 0.5254 0.5142 0.4580 0.4580 0.4097 0.4097 0.3081 0.3081 0.1939
0.2193 0.2256 0.2619 0.3295 0.3528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -785439.91053042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.24519836
PAW double counting = 205936.54080115 -204584.98693545
entropy T*S EENTRO = -0.13950002
eigenvalues EBANDS = -30942.55692342
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.24831551 eV
energy without entropy = -2062.10881549 energy(sigma->0) = -2062.20181550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.8686038E-05 (-0.1315657E-06)
number of electron 1829.0001344 magnetization
augmentation part 351.1137333 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3731.87036235
Ewald energy TEWEN = 618504.10855047
-Hartree energ DENC = -785439.92391929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8869.24511933
PAW double counting = 205936.54843672 -204584.99454021
entropy T*S EENTRO = -0.13949975
eigenvalues EBANDS = -30942.54349530
atomic energy EATOM = 181863.58066148
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2062.24832420 eV
energy without entropy = -2062.10882445 energy(sigma->0) = -2062.20182428
--------------------------------------------------------------------------------------------------------
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 -80.7723 2 -81.4707 3 -81.3118 4 -81.1968 5 -81.4749
6 -81.4656 7 -81.8227 8 -80.8247 9 -80.7844 10 -81.4681
11 -81.2805 12 -81.1751 13 -81.4701 14 -81.4096 15 -81.8231
16 -80.9357 17 -80.8007 18 -81.4655 19 -81.2592 20 -81.1777
21 -81.4666 22 -81.4028 23 -81.8221 24 -80.9248 25 -80.8904
26 -81.4702 27 -81.2849 28 -81.1892 29 -81.4599 30 -81.4158
31 -81.8231 32 -80.8254 33 -80.8764 34 -81.4691 35 -81.3013
36 -81.2162 37 -81.4606 38 -81.4402 39 -81.8230 40 -80.9095
41 -80.7547 42 -81.4700 43 -81.3543 44 -81.1782 45 -81.4718
46 -81.4004 47 -81.8220 48 -80.8742 49 -80.7733 50 -81.4668
51 -81.2972 52 -81.1754 53 -81.4678 54 -81.3917 55 -81.8226
56 -80.9498 57 -80.9448 58 -81.4690 59 -81.3581 60 -81.1852
61 -81.4746 62 -81.4438 63 -81.8233 64 -81.0634 65 -80.8732
66 -81.4693 67 -81.3188 68 -81.1884 69 -81.4657 70 -81.4087
71 -81.8232 72 -80.8372 73 -74.6429 74 -75.0251 75 -75.0218
76 -74.6460 77 -74.6482 78 -74.4057 79 -74.4520 80 -74.6522
81 -74.6908 82 -74.5206 83 -74.5356 84 -74.6691 85 -74.2025
86 -74.1950 87 -74.2543 88 -74.1991 89 -74.8083 90 -75.0213
91 -75.0260 92 -74.6733 93 -74.5947 94 -74.3941 95 -74.4133
96 -74.7084 97 -74.6934 98 -74.5065 99 -74.5048 100 -74.6837
101 -74.2037 102 -74.1819 103 -74.2710 104 -74.2025 105 -74.7331
106 -75.0225 107 -75.0230 108 -74.5881 109 -74.5763 110 -74.4269
111 -74.4178 112 -74.7642 113 -74.6783 114 -74.5624 115 -74.5081
116 -74.6683 117 -74.1988 118 -74.2735 119 -74.1741 120 -74.1995
121 -74.6548 122 -75.0255 123 -75.0265 124 -74.7010 125 -74.5992
126 -74.4229 127 -74.3889 128 -74.6051 129 -74.6917 130 -74.5194
131 -74.5168 132 -74.6866 133 -74.2049 134 -74.2714 135 -74.1966
136 -74.2030 137 -74.6500 138 -75.0220 139 -75.0250 140 -74.6352
141 -74.6374 142 -74.4327 143 -74.3927 144 -74.6902 145 -74.6818
146 -74.5801 147 -74.5244 148 -74.6824 149 -74.2031 150 -74.3594
151 -74.1898 152 -74.2023 153 -74.6047 154 -75.0259 155 -75.0214
156 -74.6982 157 -74.7425 158 -74.3915 159 -74.4426 160 -74.6709
161 -74.6861 162 -74.5281 163 -74.5423 164 -74.6842 165 -74.2013
166 -74.1870 167 -74.4173 168 -74.2019 169 -74.7990 170 -75.0233
171 -75.0261 172 -74.6756 173 -74.6924 174 -74.4185 175 -74.4152
176 -74.6954 177 -74.6769 178 -74.5432 179 -74.5118 180 -74.6850
181 -74.1969 182 -74.3086 183 -74.2103 184 -74.2003 185 -74.6059
186 -75.0244 187 -75.0248 188 -74.7532 189 -74.6518 190 -74.4465
191 -74.4370 192 -74.6195 193 -74.6822 194 -74.5204 195 -74.5581
196 -74.6743 197 -74.2013 198 -74.2839 199 -74.3180 200 -74.1987
201 -74.6445 202 -75.0246 203 -75.0246 204 -74.7695 205 -74.6377
206 -74.4224 207 -74.4259 208 -74.5307 209 -74.6839 210 -74.5158
211 -74.5393 212 -74.6885 213 -74.2017 214 -74.1860 215 -74.1967
216 -74.2028 217 -74.2700 218 -74.2425 219 -74.3168 220 -74.1497
221 -74.2454 222 -74.2807 223 -74.4008 224 -74.4623 225 -74.2112
226 -75.3529 227 -89.3044 228 -53.3363 229 -53.5396 230 -53.2212
231 -54.3816 232 -36.9428 233 -37.1418 234 -37.2348 235 -37.4068
236 -37.3087 237 -37.4171 238 -37.1142 239 -37.0779 240 -36.8480
241 -38.6076 242 -38.3261 243 -38.5031 244 -38.5189 245 -38.1702
246 -38.3090 247 -38.6491 248 -38.1743 249 -38.3698 250 -37.4575
251 -36.3848 252 -36.8824
E-fermi : -0.6123 XC(G=0): -6.6722 alpha+bet : -6.9560
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -57.6862 2.00000
2 -57.6861 2.00000
3 -57.6859 2.00000
4 -57.6859 2.00000
5 -57.6858 2.00000
6 -57.6854 2.00000
7 -57.6854 2.00000
8 -57.6849 2.00000
9 -57.6848 2.00000
10 -57.3103 2.00000
11 -57.3098 2.00000
12 -57.3074 2.00000
13 -57.3053 2.00000
14 -57.3033 2.00000
15 -57.3018 2.00000
16 -57.3008 2.00000
17 -57.2990 2.00000
18 -57.2976 2.00000
19 -57.2974 2.00000
20 -57.2966 2.00000
21 -57.2964 2.00000
22 -57.2956 2.00000
23 -57.2953 2.00000
24 -57.2939 2.00000
25 -57.2938 2.00000
26 -57.2931 2.00000
27 -57.2917 2.00000
28 -57.2825 2.00000
29 -57.2605 2.00000
30 -57.2600 2.00000
31 -57.2358 2.00000
32 -57.2334 2.00000
33 -57.2319 2.00000
34 -57.2248 2.00000
35 -57.2243 2.00000
36 -57.2197 2.00000
37 -57.1846 2.00000
38 -57.1838 2.00000
39 -57.1465 2.00000
40 -57.1415 2.00000
41 -57.1302 2.00000
42 -57.1266 2.00000
43 -57.1133 2.00000
44 -57.1094 2.00000
45 -57.0876 2.00000
46 -57.0640 2.00000
47 -57.0454 2.00000
48 -57.0381 2.00000
49 -57.0373 2.00000
50 -57.0324 2.00000
51 -57.0279 2.00000
52 -57.0277 2.00000
53 -57.0271 2.00000
54 -57.0257 2.00000
55 -56.9246 2.00000
56 -56.8201 2.00000
57 -56.8051 2.00000
58 -56.7896 2.00000
59 -56.7863 2.00000
60 -56.7763 2.00000
61 -56.7463 2.00000
62 -56.7398 2.00000
63 -56.7270 2.00000
64 -56.7242 2.00000
65 -56.7074 2.00000
66 -56.6981 2.00000
67 -56.6977 2.00000
68 -56.6599 2.00000
69 -56.6479 2.00000
70 -56.6339 2.00000
71 -56.6327 2.00000
72 -56.6152 2.00000
73 -34.1746 2.00000
74 -34.1745 2.00000
75 -34.1741 2.00000
76 -34.1740 2.00000
77 -34.1737 2.00000
78 -34.1734 2.00000
79 -34.1720 2.00000
80 -34.1718 2.00000
81 -34.1714 2.00000
82 -34.0171 2.00000
83 -34.0168 2.00000
84 -34.0147 2.00000
85 -34.0125 2.00000
86 -34.0124 2.00000
87 -34.0115 2.00000
88 -34.0114 2.00000
89 -34.0109 2.00000
90 -34.0108 2.00000
91 -33.7079 2.00000
92 -33.7074 2.00000
93 -33.7070 2.00000
94 -33.7060 2.00000
95 -33.7049 2.00000
96 -33.7047 2.00000
97 -33.7041 2.00000
98 -33.7039 2.00000
99 -33.7033 2.00000
100 -33.6939 2.00000
101 -33.6931 2.00000
102 -33.6926 2.00000
103 -33.6925 2.00000
104 -33.6921 2.00000
105 -33.6914 2.00000
106 -33.6910 2.00000
107 -33.6898 2.00000
108 -33.6888 2.00000
109 -33.6864 2.00000
110 -33.6856 2.00000
111 -33.6832 2.00000
112 -33.6773 2.00000
113 -33.6719 2.00000
114 -33.6719 2.00000
115 -33.6703 2.00000
116 -33.6629 2.00000
117 -33.6547 2.00000
118 -33.6509 2.00000
119 -33.6469 2.00000
120 -33.6432 2.00000
121 -33.6357 2.00000
122 -33.6342 2.00000
123 -33.6334 2.00000
124 -33.6310 2.00000
125 -33.6304 2.00000
126 -33.6294 2.00000
127 -33.6286 2.00000
128 -33.6266 2.00000
129 -33.6260 2.00000
130 -33.6254 2.00000
131 -33.6233 2.00000
132 -33.6230 2.00000
133 -33.6214 2.00000
134 -33.6198 2.00000
135 -33.6161 2.00000
136 -33.5841 2.00000
137 -33.5798 2.00000
138 -33.5784 2.00000
139 -33.5624 2.00000
140 -33.5617 2.00000
141 -33.5604 2.00000
142 -33.5597 2.00000
143 -33.5571 2.00000
144 -33.5547 2.00000
145 -33.5324 2.00000
146 -33.5249 2.00000
147 -33.5159 2.00000
148 -33.5157 2.00000
149 -33.5105 2.00000
150 -33.5091 2.00000
151 -33.5058 2.00000
152 -33.5000 2.00000
153 -33.4987 2.00000
154 -33.4982 2.00000
155 -33.4977 2.00000
156 -33.4958 2.00000
157 -33.4939 2.00000
158 -33.4909 2.00000
159 -33.4906 2.00000
160 -33.4903 2.00000
161 -33.4874 2.00000
162 -33.4861 2.00000
163 -33.4839 2.00000
164 -33.4836 2.00000
165 -33.4815 2.00000
166 -33.4806 2.00000
167 -33.4786 2.00000
168 -33.4775 2.00000
169 -33.4767 2.00000
170 -33.4722 2.00000
171 -33.4704 2.00000
172 -33.4618 2.00000
173 -33.4533 2.00000
174 -33.4504 2.00000
175 -33.4496 2.00000
176 -33.4495 2.00000
177 -33.4486 2.00000
178 -33.4474 2.00000
179 -33.4466 2.00000
180 -33.4438 2.00000
181 -33.4431 2.00000
182 -33.4395 2.00000
183 -33.4356 2.00000
184 -33.4336 2.00000
185 -33.4328 2.00000
186 -33.4301 2.00000
187 -33.4204 2.00000
188 -33.4194 2.00000
189 -33.4093 2.00000
190 -33.4036 2.00000
191 -33.3980 2.00000
192 -33.3915 2.00000
193 -33.3871 2.00000
194 -33.3691 2.00000
195 -33.3676 2.00000
196 -33.3633 2.00000
197 -33.3583 2.00000
198 -33.3556 2.00000
199 -33.3549 2.00000
200 -33.3515 2.00000
201 -33.3509 2.00000
202 -33.3506 2.00000
203 -33.3493 2.00000
204 -33.3467 2.00000
205 -33.3438 2.00000
206 -33.3406 2.00000
207 -33.3367 2.00000
208 -33.3360 2.00000
209 -33.3334 2.00000
210 -33.3326 2.00000
211 -33.3287 2.00000
212 -33.3280 2.00000
213 -33.3263 2.00000
214 -33.3257 2.00000
215 -33.3244 2.00000
216 -33.3217 2.00000
217 -33.3200 2.00000
218 -33.3190 2.00000
219 -33.3177 2.00000
220 -33.3165 2.00000
221 -33.3130 2.00000
222 -33.3123 2.00000
223 -33.3042 2.00000
224 -33.2999 2.00000
225 -33.2968 2.00000
226 -33.2922 2.00000
227 -33.2688 2.00000
228 -33.2547 2.00000
229 -33.2457 2.00000
230 -33.2445 2.00000
231 -33.2410 2.00000
232 -33.2398 2.00000
233 -33.2381 2.00000
234 -33.2295 2.00000
235 -33.2278 2.00000
236 -33.2050 2.00000
237 -33.2022 2.00000
238 -33.1884 2.00000
239 -33.1596 2.00000
240 -33.1529 2.00000
241 -33.1412 2.00000
242 -33.1404 2.00000
243 -33.1372 2.00000
244 -33.1182 2.00000
245 -33.1078 2.00000
246 -33.1042 2.00000
247 -33.1034 2.00000
248 -33.1007 2.00000
249 -33.0982 2.00000
250 -33.0945 2.00000
251 -33.0828 2.00000
252 -33.0635 2.00000
253 -33.0606 2.00000
254 -33.0561 2.00000
255 -33.0493 2.00000
256 -33.0447 2.00000
257 -33.0405 2.00000
258 -33.0385 2.00000
259 -33.0379 2.00000
260 -33.0324 2.00000
261 -33.0160 2.00000
262 -33.0126 2.00000
263 -33.0085 2.00000
264 -33.0071 2.00000
265 -32.9963 2.00000
266 -32.9900 2.00000
267 -32.9866 2.00000
268 -32.9802 2.00000
269 -32.9782 2.00000
270 -32.9760 2.00000
271 -32.9644 2.00000
272 -32.9607 2.00000
273 -32.9520 2.00000
274 -32.9505 2.00000
275 -32.9488 2.00000
276 -32.9447 2.00000
277 -32.9444 2.00000
278 -32.9386 2.00000
279 -32.9274 2.00000
280 -32.9206 2.00000
281 -32.9180 2.00000
282 -32.9115 2.00000
283 -32.9013 2.00000
284 -32.8998 2.00000
285 -32.8917 2.00000
286 -32.8852 2.00000
287 -32.8805 2.00000
288 -32.8711 2.00000
289 -19.8222 2.00000
290 -18.3817 2.00000
291 -18.1630 2.00000
292 -18.0937 2.00000
293 -18.0542 2.00000
294 -18.0471 2.00000
295 -18.0441 2.00000
296 -18.0378 2.00000
297 -18.0185 2.00000
298 -17.9541 2.00000
299 -17.9510 2.00000
300 -17.9377 2.00000
301 -17.9239 2.00000
302 -17.9097 2.00000
303 -17.8982 2.00000
304 -17.8911 2.00000
305 -17.8525 2.00000
306 -17.8439 2.00000
307 -17.8231 2.00000
308 -17.7972 2.00000
309 -17.7820 2.00000
310 -17.7620 2.00000
311 -17.7504 2.00000
312 -17.7493 2.00000
313 -17.7380 2.00000
314 -17.6415 2.00000
315 -17.6202 2.00000
316 -17.6179 2.00000
317 -17.6002 2.00000
318 -17.5853 2.00000
319 -17.5638 2.00000
320 -17.5583 2.00000
321 -17.5513 2.00000
322 -17.5460 2.00000
323 -17.5143 2.00000
324 -17.5077 2.00000
325 -17.4518 2.00000
326 -17.4487 2.00000
327 -17.4314 2.00000
328 -17.4294 2.00000
329 -17.4097 2.00000
330 -17.3896 2.00000
331 -17.3854 2.00000
332 -17.3844 2.00000
333 -17.3657 2.00000
334 -17.3367 2.00000
335 -17.3159 2.00000
336 -17.2808 2.00000
337 -17.2745 2.00000
338 -17.2723 2.00000
339 -17.2715 2.00000
340 -17.2502 2.00000
341 -17.2410 2.00000
342 -17.2331 2.00000
343 -17.2321 2.00000
344 -17.2083 2.00000
345 -17.2062 2.00000
346 -17.2032 2.00000
347 -17.1990 2.00000
348 -17.1965 2.00000
349 -17.1841 2.00000
350 -17.1798 2.00000
351 -17.1740 2.00000
352 -17.1695 2.00000
353 -17.1666 2.00000
354 -17.1532 2.00000
355 -17.1462 2.00000
356 -17.1367 2.00000
357 -17.1291 2.00000
358 -17.1132 2.00000
359 -17.1056 2.00000
360 -17.1004 2.00000
361 -17.0918 2.00000
362 -17.0698 2.00000
363 -17.0543 2.00000
364 -17.0476 2.00000
365 -17.0422 2.00000
366 -17.0170 2.00000
367 -17.0051 2.00000
368 -16.9934 2.00000
369 -16.9906 2.00000
370 -16.9767 2.00000
371 -16.9719 2.00000
372 -16.9655 2.00000
373 -16.9642 2.00000
374 -16.9586 2.00000
375 -16.9560 2.00000
376 -16.9513 2.00000
377 -16.9425 2.00000
378 -16.9373 2.00000
379 -16.9209 2.00000
380 -16.9145 2.00000
381 -16.9092 2.00000
382 -16.9023 2.00000
383 -16.8988 2.00000
384 -16.8967 2.00000
385 -16.8893 2.00000
386 -16.8819 2.00000
387 -16.8648 2.00000
388 -16.8605 2.00000
389 -16.8456 2.00000
390 -16.8172 2.00000
391 -16.8048 2.00000
392 -16.7955 2.00000
393 -16.7924 2.00000
394 -16.7851 2.00000
395 -16.7675 2.00000
396 -16.7582 2.00000
397 -16.7470 2.00000
398 -16.7343 2.00000
399 -16.7331 2.00000
400 -16.7213 2.00000
401 -16.6675 2.00000
402 -16.6671 2.00000
403 -16.6655 2.00000
404 -16.6635 2.00000
405 -16.6539 2.00000
406 -16.6525 2.00000
407 -16.6510 2.00000
408 -16.6394 2.00000
409 -16.6232 2.00000
410 -16.6192 2.00000
411 -16.6081 2.00000
412 -16.6052 2.00000
413 -16.5962 2.00000
414 -16.5913 2.00000
415 -16.5802 2.00000
416 -16.5779 2.00000
417 -16.5764 2.00000
418 -16.5618 2.00000
419 -16.5432 2.00000
420 -16.5342 2.00000
421 -16.5296 2.00000
422 -16.5238 2.00000
423 -16.4865 2.00000
424 -16.4294 2.00000
425 -16.3476 2.00000
426 -16.2977 2.00000
427 -16.2816 2.00000
428 -16.2734 2.00000
429 -16.2561 2.00000
430 -16.2423 2.00000
431 -16.2135 2.00000
432 -16.1676 2.00000
433 -16.1674 2.00000
434 -16.1550 2.00000
435 -16.1538 2.00000
436 -16.1179 2.00000
437 -16.1175 2.00000
438 -16.1172 2.00000
439 -16.1165 2.00000
440 -16.0894 2.00000
441 -16.0886 2.00000
442 -15.9907 2.00000
443 -13.2402 2.00000
444 -12.2092 2.00000
445 -12.1079 2.00000
446 -11.8576 2.00000
447 -7.3646 2.00000
448 -6.7799 2.00000
449 -5.9646 2.00000
450 -5.8473 2.00000
451 -5.8337 2.00000
452 -5.7600 2.00000
453 -5.7269 2.00000
454 -5.7112 2.00000
455 -5.7047 2.00000
456 -5.6895 2.00000
457 -5.6592 2.00000
458 -5.6295 2.00000
459 -5.6204 2.00000
460 -5.5802 2.00000
461 -5.5763 2.00000
462 -5.5696 2.00000
463 -5.5363 2.00000
464 -5.4689 2.00000
465 -5.4621 2.00000
466 -5.2909 2.00000
467 -5.2867 2.00000
468 -5.2711 2.00000
469 -5.2613 2.00000
470 -5.2603 2.00000
471 -5.2373 2.00000
472 -5.2352 2.00000
473 -5.2322 2.00000
474 -5.2296 2.00000
475 -5.2289 2.00000
476 -5.2266 2.00000
477 -5.2231 2.00000
478 -5.2077 2.00000
479 -5.1745 2.00000
480 -5.1681 2.00000
481 -5.1455 2.00000
482 -5.1414 2.00000
483 -5.1312 2.00000
484 -5.1183 2.00000
485 -5.1143 2.00000
486 -5.1044 2.00000
487 -5.0898 2.00000
488 -5.0630 2.00000
489 -5.0602 2.00000
490 -5.0581 2.00000
491 -5.0515 2.00000
492 -5.0362 2.00000
493 -5.0326 2.00000
494 -5.0239 2.00000
495 -4.9960 2.00000
496 -4.9839 2.00000
497 -4.9630 2.00000
498 -4.9550 2.00000
499 -4.9440 2.00000
500 -4.9407 2.00000
501 -4.9216 2.00000
502 -4.9060 2.00000
503 -4.9009 2.00000
504 -4.8949 2.00000
505 -4.8900 2.00000
506 -4.8853 2.00000
507 -4.8762 2.00000
508 -4.8698 2.00000
509 -4.8648 2.00000
510 -4.8584 2.00000
511 -4.8548 2.00000
512 -4.8478 2.00000
513 -4.8356 2.00000
514 -4.7969 2.00000
515 -4.7947 2.00000
516 -4.7813 2.00000
517 -4.7763 2.00000
518 -4.7689 2.00000
519 -4.7665 2.00000
520 -4.7628 2.00000
521 -4.7478 2.00000
522 -4.7422 2.00000
523 -4.7340 2.00000
524 -4.7159 2.00000
525 -4.7106 2.00000
526 -4.7076 2.00000
527 -4.7020 2.00000
528 -4.6944 2.00000
529 -4.6879 2.00000
530 -4.6784 2.00000
531 -4.6749 2.00000
532 -4.6725 2.00000
533 -4.6563 2.00000
534 -4.6468 2.00000
535 -4.6256 2.00000
536 -4.6172 2.00000
537 -4.6007 2.00000
538 -4.5846 2.00000
539 -4.5770 2.00000
540 -4.5636 2.00000
541 -4.5531 2.00000
542 -4.5504 2.00000
543 -4.5469 2.00000
544 -4.5372 2.00000
545 -4.5340 2.00000
546 -4.5189 2.00000
547 -4.5081 2.00000
548 -4.4946 2.00000
549 -4.4818 2.00000
550 -4.4690 2.00000
551 -4.4580 2.00000
552 -4.4421 2.00000
553 -4.4333 2.00000
554 -4.4244 2.00000
555 -4.4062 2.00000
556 -4.4002 2.00000
557 -4.3970 2.00000
558 -4.3907 2.00000
559 -4.3768 2.00000
560 -4.3735 2.00000
561 -4.3722 2.00000
562 -4.3586 2.00000
563 -4.3529 2.00000
564 -4.3291 2.00000
565 -4.3117 2.00000
566 -4.2951 2.00000
567 -4.2741 2.00000
568 -4.2624 2.00000
569 -4.2512 2.00000
570 -4.2407 2.00000
571 -4.2362 2.00000
572 -4.2299 2.00000
573 -4.2087 2.00000
574 -4.1966 2.00000
575 -4.1734 2.00000
576 -4.1704 2.00000
577 -4.1678 2.00000
578 -4.1556 2.00000
579 -4.1448 2.00000
580 -4.1434 2.00000
581 -4.1425 2.00000
582 -4.1311 2.00000
583 -4.1303 2.00000
584 -4.1259 2.00000
585 -4.1252 2.00000
586 -4.1218 2.00000
587 -4.1067 2.00000
588 -4.1012 2.00000
589 -4.0971 2.00000
590 -4.0896 2.00000
591 -4.0832 2.00000
592 -4.0818 2.00000
593 -4.0684 2.00000
594 -4.0524 2.00000
595 -4.0230 2.00000
596 -4.0123 2.00000
597 -4.0036 2.00000
598 -3.9975 2.00000
599 -3.9844 2.00000
600 -3.9687 2.00000
601 -3.9642 2.00000
602 -3.9495 2.00000
603 -3.9451 2.00000
604 -3.9396 2.00000
605 -3.9272 2.00000
606 -3.9210 2.00000
607 -3.9189 2.00000
608 -3.9097 2.00000
609 -3.8644 2.00000
610 -3.8533 2.00000
611 -3.8488 2.00000
612 -3.8436 2.00000
613 -3.8186 2.00000
614 -3.7820 2.00000
615 -3.7475 2.00000
616 -3.7429 2.00000
617 -3.7311 2.00000
618 -3.7268 2.00000
619 -3.7158 2.00000
620 -3.7122 2.00000
621 -3.7040 2.00000
622 -3.6972 2.00000
623 -3.6870 2.00000
624 -3.6477 2.00000
625 -3.6396 2.00000
626 -3.6380 2.00000
627 -3.6351 2.00000
628 -3.5989 2.00000
629 -3.5724 2.00000
630 -3.5567 2.00000
631 -3.5479 2.00000
632 -3.5247 2.00000
633 -3.5062 2.00000
634 -3.5031 2.00000
635 -3.4987 2.00000
636 -3.4880 2.00000
637 -3.4821 2.00000
638 -3.4743 2.00000
639 -3.4662 2.00000
640 -3.4592 2.00000
641 -3.4436 2.00000
642 -3.4414 2.00000
643 -3.4273 2.00000
644 -3.4219 2.00000
645 -3.4043 2.00000
646 -3.3922 2.00000
647 -3.3678 2.00000
648 -3.3659 2.00000
649 -3.3482 2.00000
650 -3.3399 2.00000
651 -3.3287 2.00000
652 -3.3174 2.00000
653 -3.3118 2.00000
654 -3.3049 2.00000
655 -3.2945 2.00000
656 -3.2791 2.00000
657 -3.2739 2.00000
658 -3.2599 2.00000
659 -3.2532 2.00000
660 -3.2315 2.00000
661 -3.2214 2.00000
662 -3.2171 2.00000
663 -3.2087 2.00000
664 -3.1987 2.00000
665 -3.1956 2.00000
666 -3.1910 2.00000
667 -3.1887 2.00000
668 -3.1817 2.00000
669 -3.1771 2.00000
670 -3.1700 2.00000
671 -3.1658 2.00000
672 -3.1626 2.00000
673 -3.1557 2.00000
674 -3.1252 2.00000
675 -3.1094 2.00000
676 -3.0947 2.00000
677 -3.0775 2.00000
678 -3.0710 2.00000
679 -3.0595 2.00000
680 -3.0475 2.00000
681 -3.0369 2.00000
682 -3.0256 2.00000
683 -3.0134 2.00000
684 -3.0000 2.00000
685 -2.9959 2.00000
686 -2.9806 2.00000
687 -2.9693 2.00000
688 -2.9664 2.00000
689 -2.9603 2.00000
690 -2.9501 2.00000
691 -2.9447 2.00000
692 -2.9110 2.00000
693 -2.8946 2.00000
694 -2.8873 2.00000
695 -2.8696 2.00000
696 -2.8527 2.00000
697 -2.8427 2.00000
698 -2.8413 2.00000
699 -2.8306 2.00000
700 -2.8255 2.00000
701 -2.8244 2.00000
702 -2.8152 2.00000
703 -2.8041 2.00000
704 -2.8016 2.00000
705 -2.7941 2.00000
706 -2.7822 2.00000
707 -2.7728 2.00000
708 -2.7581 2.00000
709 -2.7560 2.00000
710 -2.7470 2.00000
711 -2.7253 2.00000
712 -2.7160 2.00000
713 -2.7000 2.00000
714 -2.6878 2.00000
715 -2.6829 2.00000
716 -2.6734 2.00000
717 -2.6565 2.00000
718 -2.6468 2.00000
719 -2.6349 2.00000
720 -2.6158 2.00000
721 -2.5975 2.00000
722 -2.5933 2.00000
723 -2.5894 2.00000
724 -2.5823 2.00000
725 -2.5715 2.00000
726 -2.5650 2.00000
727 -2.5591 2.00000
728 -2.5477 2.00000
729 -2.5416 2.00000
730 -2.5356 2.00000
731 -2.5303 2.00000
732 -2.5181 2.00000
733 -2.5116 2.00000
734 -2.5050 2.00000
735 -2.4999 2.00000
736 -2.4930 2.00000
737 -2.4838 2.00000
738 -2.4763 2.00000
739 -2.4651 2.00000
740 -2.4586 2.00000
741 -2.4536 2.00000
742 -2.4471 2.00000
743 -2.4342 2.00000
744 -2.4305 2.00000
745 -2.4233 2.00000
746 -2.4093 2.00000
747 -2.3992 2.00000
748 -2.3916 2.00000
749 -2.3765 2.00000
750 -2.3737 2.00000
751 -2.3632 2.00000
752 -2.3578 2.00000
753 -2.3423 2.00000
754 -2.3347 2.00000
755 -2.3277 2.00000
756 -2.2980 2.00000
757 -2.2916 2.00000
758 -2.2789 2.00000
759 -2.2748 2.00000
760 -2.2611 2.00000
761 -2.2583 2.00000
762 -2.2478 2.00000
763 -2.2464 2.00000
764 -2.2377 2.00000
765 -2.2189 2.00000
766 -2.2079 2.00000
767 -2.1881 2.00000
768 -2.1844 2.00000
769 -2.1801 2.00000
770 -2.1694 2.00000
771 -2.1637 2.00000
772 -2.1481 2.00000
773 -2.1331 2.00000
774 -2.1314 2.00000
775 -2.1251 2.00000
776 -2.1115 2.00000
777 -2.0914 2.00000
778 -2.0736 2.00000
779 -2.0685 2.00000
780 -2.0634 2.00000
781 -2.0555 2.00000
782 -2.0535 2.00000
783 -2.0463 2.00000
784 -2.0454 2.00000
785 -2.0403 2.00000
786 -2.0364 2.00000
787 -2.0306 2.00000
788 -2.0252 2.00000
789 -2.0145 2.00000
790 -1.9982 2.00000
791 -1.9929 2.00000
792 -1.9787 2.00000
793 -1.9682 2.00000
794 -1.9639 2.00000
795 -1.9266 2.00000
796 -1.9099 2.00000
797 -1.8926 2.00000
798 -1.8869 2.00000
799 -1.8701 2.00000
800 -1.8648 2.00000
801 -1.8528 2.00000
802 -1.8460 2.00000
803 -1.8373 2.00000
804 -1.8336 2.00000
805 -1.8264 2.00000
806 -1.8184 2.00000
807 -1.8048 2.00000
808 -1.7984 2.00000
809 -1.7969 2.00000
810 -1.7842 2.00000
811 -1.7664 2.00000
812 -1.7607 2.00000
813 -1.7496 2.00000
814 -1.7423 2.00000
815 -1.7409 2.00000
816 -1.7269 2.00000
817 -1.7234 2.00000
818 -1.6964 2.00000
819 -1.6862 2.00000
820 -1.6747 2.00000
821 -1.6636 2.00000
822 -1.6451 2.00000
823 -1.6333 2.00000
824 -1.6091 2.00000
825 -1.5997 2.00000
826 -1.5924 2.00000
827 -1.5840 2.00000
828 -1.5789 2.00000
829 -1.5606 2.00000
830 -1.5548 2.00000
831 -1.5461 2.00000
832 -1.5368 2.00000
833 -1.5275 2.00000
834 -1.5198 2.00000
835 -1.5170 2.00000
836 -1.5142 2.00000
837 -1.4997 2.00000
838 -1.4802 2.00000
839 -1.4760 2.00000
840 -1.4559 2.00000
841 -1.4460 2.00000
842 -1.4286 2.00000
843 -1.4272 2.00000
844 -1.4237 2.00000
845 -1.4189 2.00000
846 -1.4100 2.00000
847 -1.4065 2.00000
848 -1.3882 2.00000
849 -1.3822 2.00000
850 -1.3643 2.00000
851 -1.3595 2.00000
852 -1.3536 2.00000
853 -1.3526 2.00000
854 -1.3460 2.00000
855 -1.3410 2.00000
856 -1.3350 2.00000
857 -1.3283 2.00001
858 -1.3177 2.00001
859 -1.3087 2.00001
860 -1.2959 2.00001
861 -1.2771 2.00003
862 -1.2701 2.00003
863 -1.2644 2.00004
864 -1.2529 2.00006
865 -1.2434 2.00008
866 -1.2293 2.00012
867 -1.2271 2.00012
868 -1.2192 2.00015
869 -1.2129 2.00018
870 -1.2019 2.00025
871 -1.1977 2.00028
872 -1.1904 2.00034
873 -1.1817 2.00043
874 -1.1680 2.00061
875 -1.1659 2.00064
876 -1.1504 2.00095
877 -1.1400 2.00122
878 -1.1348 2.00138
879 -1.1302 2.00154
880 -1.1243 2.00177
881 -1.1187 2.00201
882 -1.1132 2.00227
883 -1.1033 2.00283
884 -1.0982 2.00316
885 -1.0872 2.00398
886 -1.0695 2.00572
887 -1.0549 2.00758
888 -1.0458 2.00898
889 -1.0394 2.01008
890 -1.0340 2.01109
891 -1.0293 2.01203
892 -1.0215 2.01376
893 -1.0045 2.01812
894 -0.9961 2.02060
895 -0.9924 2.02177
896 -0.9786 2.02653
897 -0.9671 2.03094
898 -0.9650 2.03177
899 -0.9548 2.03605
900 -0.9144 2.05439
901 -0.8950 2.06256
902 -0.8819 2.06701
903 -0.8399 2.06831
904 -0.8396 2.06820
905 -0.7867 2.01249
906 -0.7720 1.97927
907 -0.7557 1.93120
908 -0.7490 1.90793
909 -0.7272 1.81619
910 -0.7235 1.79829
911 -0.6735 1.49192
912 -0.6577 1.37274
913 -0.6486 1.30094
914 -0.6452 1.27351
915 -0.6315 1.16149
916 -0.6251 1.10737
917 -0.6004 0.89880
918 -0.5367 0.40779
919 -0.3231 -0.05995
920 0.8526 -0.00000
921 0.8993 -0.00000
922 0.9019 -0.00000
923 1.0903 -0.00000
924 1.0913 -0.00000
925 1.0916 -0.00000
926 1.0924 -0.00000
927 1.0945 -0.00000
928 1.0951 -0.00000
929 1.5830 -0.00000
930 1.5901 -0.00000
931 1.6056 -0.00000
932 1.6064 -0.00000
933 1.6065 -0.00000
934 1.7414 -0.00000
935 1.7417 -0.00000
936 1.7423 -0.00000
937 1.7444 -0.00000
938 1.7451 -0.00000
939 1.8055 -0.00000
940 1.8227 -0.00000
941 1.8293 -0.00000
942 1.8318 -0.00000
943 1.8359 -0.00000
944 1.8391 -0.00000
945 1.9277 -0.00000
946 1.9613 -0.00000
947 1.9673 -0.00000
948 1.9748 -0.00000
949 1.9812 -0.00000
950 1.9863 -0.00000
951 1.9954 -0.00000
952 2.0016 -0.00000
953 2.0032 -0.00000
954 2.0087 -0.00000
955 2.0182 -0.00000
956 2.0226 -0.00000
957 2.0351 -0.00000
958 2.0412 -0.00000
959 2.0493 -0.00000
960 2.0601 -0.00000
961 2.0787 -0.00000
962 2.1012 -0.00000
963 2.1080 -0.00000
964 2.1095 -0.00000
965 2.1182 -0.00000
966 2.1258 -0.00000
967 2.1308 -0.00000
968 2.1337 -0.00000
969 2.1442 -0.00000
970 2.1494 -0.00000
971 2.1556 -0.00000
972 2.1570 -0.00000
973 2.1610 -0.00000
974 2.1614 -0.00000
975 2.1737 -0.00000
976 2.1872 -0.00000
977 2.2484 -0.00000
978 2.2589 -0.00000
979 2.2757 -0.00000
980 2.2883 -0.00000
981 2.2886 -0.00000
982 2.3093 -0.00000
983 2.3127 -0.00000
984 2.3196 -0.00000
985 2.3330 -0.00000
986 2.3491 -0.00000
987 2.3574 -0.00000
988 2.3646 -0.00000
989 2.3858 -0.00000
990 2.4170 -0.00000
991 2.4248 -0.00000
992 2.4322 -0.00000
993 2.4461 -0.00000
994 2.4614 -0.00000
995 2.4684 -0.00000
996 2.4690 -0.00000
997 2.4716 -0.00000
998 2.4778 -0.00000
999 2.4814 -0.00000
1000 2.4899 -0.00000
1001 2.4975 -0.00000
1002 2.5055 -0.00000
1003 2.5193 -0.00000
1004 2.5525 -0.00000
1005 2.5554 -0.00000
1006 2.5606 -0.00000
1007 2.5662 -0.00000
1008 2.5721 -0.00000
1009 2.5763 -0.00000
1010 2.5769 -0.00000
1011 2.5855 -0.00000
1012 2.5981 -0.00000
1013 2.6117 -0.00000
1014 2.6213 -0.00000
1015 2.6365 -0.00000
1016 2.6445 -0.00000
1017 2.6518 -0.00000
1018 2.6574 -0.00000
1019 2.6598 -0.00000
1020 2.6630 -0.00000
1021 2.6639 -0.00000
1022 2.6643 -0.00000
1023 2.6878 -0.00000
1024 2.6931 -0.00000
1025 2.7036 -0.00000
1026 2.7093 -0.00000
1027 2.7152 -0.00000
1028 2.7213 -0.00000
1029 2.7258 -0.00000
1030 2.7321 -0.00000
1031 2.7364 -0.00000
1032 2.7448 -0.00000
1033 2.7556 -0.00000
1034 2.7660 -0.00000
1035 2.7706 -0.00000
1036 2.7725 -0.00000
1037 2.7833 -0.00000
1038 2.7860 -0.00000
1039 2.7916 -0.00000
1040 2.7996 -0.00000
1041 2.8146 -0.00000
1042 2.8203 -0.00000
1043 2.8250 -0.00000
1044 2.8340 -0.00000
1045 2.8371 -0.00000
1046 2.8468 -0.00000
1047 2.8628 -0.00000
1048 2.8693 -0.00000
1049 2.8756 -0.00000
1050 2.8840 -0.00000
1051 2.8922 -0.00000
1052 2.9063 -0.00000
1053 2.9121 -0.00000
1054 2.9170 -0.00000
1055 2.9341 -0.00000
1056 2.9423 -0.00000
1057 2.9504 -0.00000
1058 2.9544 -0.00000
1059 2.9622 -0.00000
1060 2.9708 -0.00000
1061 2.9847 -0.00000
1062 3.0071 -0.00000
1063 3.0083 -0.00000
1064 3.0335 -0.00000
1065 3.0448 -0.00000
1066 3.0506 -0.00000
1067 3.0566 -0.00000
1068 3.0612 -0.00000
1069 3.0632 -0.00000
1070 3.0718 -0.00000
1071 3.0802 -0.00000
1072 3.0861 -0.00000
1073 3.0960 -0.00000
1074 3.1049 -0.00000
1075 3.1103 -0.00000
1076 3.1114 -0.00000
1077 3.1154 -0.00000
1078 3.1189 -0.00000
1079 3.1237 -0.00000
1080 3.1412 -0.00000
1081 3.1632 -0.00000
1082 3.1777 -0.00000
1083 3.1908 -0.00000
1084 3.1989 -0.00000
1085 3.2155 -0.00000
1086 3.2343 -0.00000
1087 3.2434 -0.00000
1088 3.2510 -0.00000
1089 3.2518 -0.00000
1090 3.2689 -0.00000
1091 3.2891 -0.00000
1092 3.3021 -0.00000
1093 3.3121 -0.00000
1094 3.3152 -0.00000
1095 3.3202 -0.00000
1096 3.3330 -0.00000
1097 3.3637 -0.00000
1098 3.4120 -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
-2.947 -24.002 -0.003 -0.019 0.004 0.003 0.016 -0.003
-24.002 11.314 -0.001 0.005 -0.001 -0.000 -0.003 0.001
-0.003 -0.001 -27.585 0.003 -0.035 10.652 -0.002 0.025
-0.019 0.005 0.003 -27.590 -0.002 -0.002 10.656 0.001
0.004 -0.001 -0.035 -0.002 -27.547 0.025 0.001 10.627
0.003 -0.000 10.652 -0.002 0.025 4.920 0.001 -0.012
0.016 -0.003 -0.002 10.656 0.001 0.001 4.919 -0.001
-0.003 0.001 0.025 0.001 10.627 -0.012 -0.001 4.931
-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
0.002 -0.000 -0.019 -0.003 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 -0.004 0.003
-0.094 1.520 0.000 -0.001 0.000 -0.007 0.166 -0.025 -0.351 0.053 -0.025 -0.018 0.186 0.191 -0.032 -0.005
0.000 0.000 1.971 0.000 -0.000 -0.065 0.001 -0.003 -0.009 0.034 0.003 -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 0.002 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 0.000 0.002 0.050 -0.003
0.000 -0.007 -0.065 0.001 -0.003 0.185 0.001 -0.012 -0.073 0.242 0.020 -0.398 0.002 0.047 -0.154 -0.013
-0.001 0.166 0.001 -0.064 -0.000 0.001 0.189 -0.001 -0.403 0.013 0.103 -0.017 0.083 0.260 -0.008 -0.063
0.000 -0.025 -0.003 -0.000 -0.064 -0.012 -0.001 0.202 -0.019 -0.389 0.040 0.396 -0.014 0.013 0.256 -0.025
-0.031 -0.351 -0.009 -0.059 -0.002 -0.073 -0.403 -0.019 7.359 0.001 -2.087 0.277 -0.484 -4.683 0.001 1.468
0.005 0.053 0.034 0.002 -0.058 0.242 0.013 -0.389 0.001 5.370 -0.154 -3.480 0.025 0.001 -3.359 0.106
-0.003 -0.025 0.003 0.002 0.004 0.020 0.103 0.040 -2.087 -0.154 3.940 0.009 0.057 1.471 0.106 -2.372
-0.002 -0.018 -0.058 -0.002 0.054 -0.398 -0.017 0.396 0.277 -3.480 0.009 6.610 -0.106 -0.191 2.354 -0.005
0.010 0.186 0.001 0.010 0.000 0.002 0.083 -0.014 -0.484 0.025 0.057 -0.106 2.514 0.320 -0.026 -0.056
0.027 0.191 0.008 0.051 0.002 0.047 0.260 0.013 -4.683 0.001 1.471 -0.191 0.320 3.039 -0.002 -1.029
-0.004 -0.032 -0.029 -0.002 0.050 -0.154 -0.008 0.256 0.001 -3.359 0.106 2.354 -0.026 -0.002 2.145 -0.073
0.003 -0.005 -0.003 -0.003 -0.003 -0.013 -0.063 -0.025 1.468 0.106 -2.372 -0.005 -0.056 -1.029 -0.073 1.454
0.002 0.015 0.050 0.002 -0.047 0.260 0.011 -0.256 -0.191 2.356 -0.005 -4.207 0.069 0.133 -1.611 0.003
-0.010 -0.120 -0.001 -0.009 -0.000 -0.002 -0.054 0.008 0.319 -0.026 -0.056 0.069 -1.382 -0.215 0.022 0.046
------------------------ 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 700447.17717699422.56274************ -930.53603 -410.53549 25.38127
Hartree750235.21686749311.56141************ -460.67946 -187.64437 -86.09648
E(xc) -9309.02236 -9309.34826 -9312.99567 -2.21096 -1.00609 0.50810
Local ************************************ 1283.85373 556.26081 91.56612
n-local -5974.82563 -5968.38044 -5921.82988 41.60939 -2.13908 -1.90812
augment 5344.70585 5342.30988 5259.97474 4.18696 1.36167 -0.72364
Kinetic 33568.01069 33557.75065 33222.37497 39.67414 43.87878 -25.03264
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -67.1721964 -63.1513841 -135.8686709 -24.1022299 0.1762201 3.6946162
in kB -22.7002281 -21.3414315 -45.9155720 -8.1451277 0.0595520 1.2485617
external PRESSURE = -29.9857439 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
-----------------------------------------------------------------------------------------------
-.143E+02 0.169E+02 -.292E+04 0.139E+02 -.172E+02 0.292E+04 0.369E+00 0.270E+00 -.253E+01 0.452E-03 0.397E-03 0.918E-03
-.335E+00 0.196E+01 0.326E+04 0.343E+00 -.195E+01 -.326E+04 -.899E-02 -.119E-02 0.119E+01 -.277E-03 -.146E-04 -.159E-03
0.747E+00 0.457E+01 -.368E+03 -.424E+00 -.429E+01 0.370E+03 -.308E+00 -.284E+00 -.229E+01 0.258E-03 0.362E-03 0.553E-03
-.643E+01 0.971E+00 0.850E+03 0.641E+01 -.102E+01 -.848E+03 0.441E-02 0.133E-01 -.904E+00 -.132E-03 0.304E-03 0.633E-03
-.346E+00 0.760E+00 0.199E+04 0.289E+00 -.737E+00 -.199E+04 0.200E-01 -.219E-01 -.760E+00 0.143E-03 0.477E-03 0.833E-04
-.108E+02 0.186E+02 -.157E+04 0.109E+02 -.183E+02 0.157E+04 -.139E+00 -.287E+00 0.190E+00 0.239E-03 0.485E-03 0.892E-03
0.551E-01 0.616E+00 0.433E+04 -.614E-01 -.622E+00 -.432E+04 0.579E-02 -.108E-01 -.766E+01 -.640E-04 0.205E-03 -.186E-02
-.810E+02 0.118E+01 -.382E+04 0.795E+02 -.243E+01 0.382E+04 0.149E+01 0.125E+01 0.975E+00 0.361E-03 0.892E-03 0.136E-02
-.331E+01 0.205E+02 -.287E+04 0.322E+01 -.206E+02 0.287E+04 0.718E-01 0.152E+00 -.240E+01 -.164E-03 0.383E-03 0.147E-02
0.126E+01 0.352E+00 0.326E+04 -.124E+01 -.334E+00 -.326E+04 -.149E-01 -.967E-02 0.118E+01 -.197E-03 -.194E-03 0.654E-04
0.355E+00 0.753E+01 -.374E+03 -.153E+00 -.728E+01 0.376E+03 -.195E+00 -.252E+00 -.230E+01 -.796E-04 -.266E-04 0.822E-03
-.106E+01 0.243E+01 0.858E+03 0.880E+00 -.267E+01 -.856E+03 0.839E-01 0.944E-01 -.962E+00 0.186E-03 -.231E-03 0.914E-03
-.104E+01 0.176E+01 0.199E+04 0.103E+01 -.184E+01 -.198E+04 0.804E-02 0.242E-01 -.796E+00 -.189E-04 -.276E-03 0.487E-03
-.224E+01 0.128E+02 -.153E+04 0.248E+01 -.123E+02 0.153E+04 -.231E+00 -.425E+00 0.521E-01 0.657E-03 -.135E-03 0.146E-02
0.177E+00 0.254E+01 0.433E+04 -.188E+00 -.255E+01 -.432E+04 0.752E-02 -.158E-02 -.767E+01 -.109E-03 -.476E-03 -.684E-03
-.940E+02 -.469E+02 -.376E+04 0.924E+02 0.458E+02 0.376E+04 0.161E+01 0.109E+01 0.804E+00 0.141E-02 -.274E-03 0.166E-02
0.145E+02 -.816E+01 -.288E+04 -.139E+02 0.888E+01 0.288E+04 -.474E+00 -.630E+00 -.251E+01 0.177E-03 -.782E-03 0.125E-02
0.672E+00 -.231E+01 0.326E+04 -.664E+00 0.232E+01 -.326E+04 -.629E-02 -.857E-03 0.118E+01 -.925E-04 0.230E-03 -.382E-03
-.300E+01 -.125E+02 -.382E+03 0.272E+01 0.121E+02 0.385E+03 0.290E+00 0.351E+00 -.233E+01 0.803E-04 -.464E-03 0.105E-02
-.165E+01 -.286E+01 0.858E+03 0.162E+01 0.273E+01 -.856E+03 0.270E-01 0.368E-01 -.928E+00 0.201E-03 0.133E-04 0.647E-03
-.312E-01 -.212E+01 0.198E+04 0.652E-01 0.213E+01 -.198E+04 -.856E-02 0.812E-02 -.815E+00 0.632E-04 -.239E-03 0.233E-03
-.115E+02 -.133E+02 -.155E+04 0.115E+02 0.133E+02 0.154E+04 0.682E-01 0.279E-01 0.193E+00 0.411E-03 -.309E-03 0.101E-02
0.563E+00 -.316E+01 0.433E+04 -.557E+00 0.317E+01 -.432E+04 0.390E-02 0.687E-02 -.767E+01 -.713E-04 0.295E-03 -.117E-02
-.416E+02 -.658E+02 -.383E+04 0.409E+02 0.652E+02 0.383E+04 0.612E+00 0.584E+00 0.776E+00 0.102E-02 -.876E-03 0.162E-02
0.180E+02 -.600E+00 -.296E+04 -.184E+02 0.224E+00 0.296E+04 0.353E+00 0.363E+00 -.262E+01 0.127E-03 0.751E-04 0.137E-02
0.927E+00 0.243E+01 0.326E+04 -.926E+00 -.242E+01 -.326E+04 0.700E-02 0.306E-02 0.119E+01 0.810E-04 -.825E-04 0.109E-03
0.193E+01 -.236E+00 -.410E+03 -.166E+01 0.515E+00 0.413E+03 -.264E+00 -.279E+00 -.234E+01 -.121E-03 0.218E-03 0.888E-03
0.358E+01 0.135E+01 0.847E+03 -.379E+01 -.139E+01 -.845E+03 0.800E-01 0.424E-01 -.950E+00 0.416E-04 0.403E-03 0.793E-03
0.634E-01 -.933E+00 0.198E+04 -.854E-01 0.865E+00 -.198E+04 0.184E-02 0.133E-01 -.855E+00 -.144E-03 0.190E-03 0.261E-03
0.285E+02 0.264E+02 -.156E+04 -.279E+02 -.258E+02 0.156E+04 -.556E+00 -.556E+00 0.994E-01 -.808E-04 0.111E-02 0.128E-02
0.150E+01 0.357E+00 0.433E+04 -.151E+01 -.369E+00 -.432E+04 0.284E-03 -.358E-02 -.767E+01 -.305E-03 0.311E-04 -.103E-02
-.369E+02 -.564E+02 -.380E+04 0.355E+02 0.542E+02 0.380E+04 0.144E+01 0.217E+01 0.966E+00 -.506E-03 0.223E-02 0.139E-02
0.332E+02 0.624E+02 -.292E+04 -.331E+02 -.621E+02 0.293E+04 -.149E+00 -.243E+00 -.265E+01 0.110E-02 0.136E-02 0.230E-02
-.368E+00 0.154E+00 0.326E+04 0.367E+00 -.157E+00 -.326E+04 0.103E-01 0.170E-02 0.119E+01 0.546E-04 -.692E-05 0.763E-03
0.351E+01 0.152E+02 -.397E+03 -.330E+01 -.150E+02 0.400E+03 -.204E+00 -.211E+00 -.238E+01 0.309E-03 0.287E-03 0.148E-02
-.111E+01 0.190E+01 0.857E+03 0.113E+01 -.198E+01 -.855E+03 0.318E-02 0.912E-02 -.898E+00 0.590E-04 -.372E-04 0.134E-02
0.611E+00 0.448E+01 0.198E+04 -.612E+00 -.449E+01 -.198E+04 -.400E-02 -.154E-02 -.853E+00 -.804E-04 -.772E-04 0.675E-03
0.983E+01 0.141E+02 -.153E+04 -.957E+01 -.137E+02 0.153E+04 -.246E+00 -.367E+00 0.132E+00 0.327E-03 -.182E-03 0.288E-02
0.233E+01 0.384E+01 0.432E+04 -.234E+01 -.384E+01 -.431E+04 -.220E-02 -.127E-02 -.768E+01 -.451E-03 -.517E-03 0.117E-03
0.928E+01 -.464E+02 -.367E+04 -.104E+02 0.459E+02 0.367E+04 0.898E+00 0.361E+00 0.166E+01 0.178E-03 -.118E-02 0.666E-02
0.170E+02 -.899E+01 -.292E+04 -.167E+02 0.959E+01 0.292E+04 -.290E+00 -.509E+00 -.260E+01 0.120E-02 -.146E-02 0.264E-02
-.387E-02 -.264E+01 0.326E+04 0.497E-02 0.264E+01 -.326E+04 -.430E-03 -.368E-02 0.119E+01 -.156E-04 0.103E-03 -.119E-03
0.294E+01 -.748E+01 -.367E+03 -.284E+01 0.750E+01 0.369E+03 -.968E-01 -.136E-01 -.222E+01 0.339E-03 -.575E-03 0.147E-02
0.115E+01 -.423E+01 0.850E+03 -.999E+00 0.443E+01 -.849E+03 -.578E-01 -.684E-01 -.999E+00 -.574E-04 -.330E-03 0.713E-03
0.280E+00 -.237E+01 0.199E+04 -.349E+00 0.236E+01 -.199E+04 0.203E-01 0.573E-02 -.752E+00 0.186E-03 -.136E-03 0.717E-03
-.237E+02 -.396E+02 -.156E+04 0.229E+02 0.389E+02 0.156E+04 0.691E+00 0.667E+00 -.105E+00 -.199E-03 -.808E-03 0.136E-02
0.219E+01 -.419E+01 0.432E+04 -.220E+01 0.419E+01 -.431E+04 -.135E-03 0.298E-02 -.768E+01 -.256E-03 0.376E-03 -.962E-04
0.103E+03 0.625E+02 -.382E+04 -.101E+03 -.605E+02 0.382E+04 -.219E+01 -.196E+01 0.652E+00 -.404E-03 -.149E-02 0.156E-02
0.852E+01 0.149E+02 -.292E+04 -.790E+01 -.142E+02 0.292E+04 -.619E+00 -.700E+00 -.254E+01 -.275E-03 -.210E-03 0.655E-03
-.657E+00 0.211E+01 0.326E+04 0.661E+00 -.212E+01 -.326E+04 -.146E-02 0.785E-02 0.118E+01 0.268E-03 0.134E-04 -.433E-03
-.323E+00 -.569E+01 -.387E+03 -.753E-01 0.532E+01 0.389E+03 0.399E+00 0.369E+00 -.229E+01 -.172E-03 0.294E-03 0.767E-03
0.799E+00 0.250E+01 0.866E+03 -.682E+00 -.248E+01 -.865E+03 -.205E-01 0.270E-02 -.853E+00 0.108E-03 0.434E-03 0.596E-03
0.530E+00 -.514E+00 0.198E+04 -.498E+00 0.519E+00 -.198E+04 -.114E-01 -.105E-01 -.803E+00 -.626E-04 0.284E-03 0.147E-03
-.483E+01 -.698E+01 -.152E+04 0.467E+01 0.659E+01 0.152E+04 0.159E+00 0.373E+00 0.379E+00 -.133E-03 0.101E-02 0.653E-03
-.155E+01 0.712E+00 0.433E+04 0.157E+01 -.703E+00 -.432E+04 -.729E-02 -.127E-01 -.767E+01 0.394E-03 0.114E-03 -.132E-02
0.512E+02 0.498E+02 -.381E+04 -.504E+02 -.496E+02 0.381E+04 -.704E+00 -.233E+00 0.106E+01 -.311E-03 0.132E-02 0.170E-02
0.880E+01 0.350E+02 -.288E+04 -.870E+01 -.349E+02 0.288E+04 -.158E+00 -.401E-01 -.249E+01 -.154E-02 0.249E-02 0.281E-02
-.935E+00 -.747E+00 0.326E+04 0.932E+00 0.746E+00 -.326E+04 -.404E-02 -.749E-02 0.119E+01 0.130E-03 -.246E-03 0.100E-03
0.130E+02 0.878E+01 -.367E+03 -.127E+02 -.854E+01 0.369E+03 -.281E+00 -.247E+00 -.228E+01 -.245E-03 0.513E-03 0.167E-02
0.148E+01 -.161E+01 0.846E+03 -.134E+01 0.183E+01 -.844E+03 -.755E-01 -.966E-01 -.114E+01 -.205E-03 -.402E-03 0.974E-03
0.189E+01 0.174E+01 0.199E+04 -.191E+01 -.174E+01 -.198E+04 0.686E-02 0.302E-02 -.768E+00 0.715E-04 0.343E-04 0.775E-03
-.151E+02 -.241E+02 -.156E+04 0.146E+02 0.235E+02 0.156E+04 0.471E+00 0.495E+00 -.400E+00 -.866E-03 -.510E-03 0.162E-02
-.250E+01 0.324E+01 0.432E+04 0.251E+01 -.324E+01 -.431E+04 0.104E-02 0.353E-02 -.767E+01 0.470E-03 -.427E-03 -.182E-03
0.898E+02 0.771E+02 -.379E+04 -.863E+02 -.741E+02 0.379E+04 -.324E+01 -.255E+01 0.167E+01 -.172E-02 -.884E-03 0.199E-02
-.412E+01 -.152E+02 -.290E+04 0.374E+01 0.148E+02 0.291E+04 0.362E+00 0.343E+00 -.267E+01 -.125E-02 -.191E-02 0.207E-02
-.680E+00 -.140E+01 0.326E+04 0.682E+00 0.140E+01 -.326E+04 0.403E-02 -.133E-02 0.119E+01 0.745E-04 0.197E-03 -.687E-03
0.135E+01 -.355E+00 -.391E+03 -.108E+01 0.606E+00 0.393E+03 -.276E+00 -.250E+00 -.234E+01 -.502E-03 -.860E-03 0.140E-02
-.218E+00 -.146E+01 0.856E+03 0.146E+00 0.140E+01 -.854E+03 0.225E-01 0.181E-01 -.913E+00 -.304E-04 -.171E-04 0.579E-03
-.536E-01 -.104E+01 0.198E+04 0.318E-01 0.108E+01 -.198E+04 0.148E-02 -.337E-02 -.833E+00 -.256E-03 -.317E-03 0.604E-03
0.238E+02 0.200E+02 -.155E+04 -.232E+02 -.193E+02 0.155E+04 -.608E+00 -.644E+00 0.177E+00 -.313E-03 -.498E-03 0.729E-03
-.275E+01 -.394E+01 0.432E+04 0.275E+01 0.394E+01 -.431E+04 -.551E-02 0.130E-01 -.767E+01 0.420E-03 0.449E-03 -.501E-03
-.844E+02 -.109E+03 -.382E+04 0.828E+02 0.107E+03 0.382E+04 0.162E+01 0.173E+01 0.578E+00 -.478E-03 -.966E-03 0.184E-02
0.590E+02 0.592E+02 -.131E+04 -.640E+02 -.626E+02 0.130E+04 0.495E+01 0.340E+01 0.649E+01 0.195E-03 0.358E-03 0.492E-03
0.131E+01 -.807E+00 0.161E+04 -.182E+01 0.131E+01 -.161E+04 0.280E+01 -.278E+01 -.202E+01 -.747E-04 0.182E-04 -.202E-03
-.129E+01 0.901E+00 0.161E+04 0.182E+01 -.142E+01 -.161E+04 -.281E+01 0.280E+01 -.199E+01 -.125E-04 0.161E-03 -.356E-03
-.457E+02 -.564E+02 -.138E+04 0.473E+02 0.587E+02 0.138E+04 -.161E+01 -.229E+01 0.128E+01 0.203E-03 -.252E-03 0.630E-03
0.342E+02 0.385E+02 -.186E+03 -.362E+02 -.405E+02 0.186E+03 0.204E+01 0.195E+01 0.201E+00 0.714E-04 0.230E-03 0.331E-03
-.300E+02 0.298E+02 0.391E+03 0.312E+02 -.313E+02 -.389E+03 0.668E+00 -.434E+00 -.224E+01 -.482E-04 0.139E-03 0.312E-03
0.260E+02 -.252E+02 0.399E+03 -.271E+02 0.261E+02 -.398E+03 -.919E+00 0.109E+01 -.193E+01 0.807E-04 0.151E-03 0.264E-03
-.590E+02 -.608E+02 -.168E+03 0.627E+02 0.644E+02 0.166E+03 -.369E+01 -.364E+01 0.174E+01 0.528E-04 -.613E-05 0.445E-03
-.484E+01 -.335E+01 0.100E+04 0.483E+01 0.336E+01 -.100E+04 0.174E+01 0.172E+01 -.463E+00 -.434E-05 0.183E-03 0.999E-04
0.236E+02 -.184E+02 -.836E+03 -.259E+02 0.200E+02 0.842E+03 0.237E+01 -.157E+01 -.586E+01 0.277E-04 0.242E-03 0.454E-03
-.314E+02 0.249E+02 -.817E+03 0.336E+02 -.273E+02 0.822E+03 -.227E+01 0.247E+01 -.549E+01 0.216E-03 0.222E-04 0.336E-03
0.221E+01 0.144E+01 0.100E+04 -.219E+01 -.144E+01 -.100E+04 -.174E+01 -.171E+01 -.612E+00 0.124E-06 0.799E-04 0.114E-03
-.725E+02 -.718E+02 0.218E+04 0.776E+02 0.769E+02 -.218E+04 -.548E+01 -.548E+01 0.625E+01 -.169E-03 -.841E-04 -.743E-03
-.467E+02 0.291E+02 -.203E+04 0.503E+02 -.297E+02 0.205E+04 -.362E+01 0.581E+00 -.124E+02 0.129E-03 0.252E-03 0.761E-03
0.254E+02 -.543E+02 -.203E+04 -.259E+02 0.573E+02 0.204E+04 0.416E+00 -.302E+01 -.123E+02 0.268E-03 -.673E-04 0.805E-03
0.739E+02 0.719E+02 0.218E+04 -.790E+02 -.771E+02 -.218E+04 0.549E+01 0.549E+01 0.624E+01 -.851E-04 0.256E-03 -.630E-03
0.602E+02 0.548E+02 -.128E+04 -.649E+02 -.578E+02 0.127E+04 0.474E+01 0.308E+01 0.689E+01 0.200E-03 -.676E-04 0.688E-03
0.176E+01 -.566E-01 0.161E+04 -.227E+01 0.589E+00 -.161E+04 0.279E+01 -.281E+01 -.202E+01 -.895E-04 -.123E-03 0.791E-04
-.147E+01 0.235E+01 0.161E+04 0.200E+01 -.287E+01 -.161E+04 -.280E+01 0.281E+01 -.200E+01 -.557E-04 -.996E-04 -.661E-04
-.598E+02 -.358E+02 -.140E+04 0.622E+02 0.379E+02 0.140E+04 -.239E+01 -.215E+01 -.597E+00 0.152E-03 0.347E-03 0.675E-03
0.371E+02 0.420E+02 -.186E+03 -.390E+02 -.441E+02 0.187E+03 0.189E+01 0.204E+01 -.656E+00 0.555E-04 -.104E-03 0.524E-03
-.294E+02 0.341E+02 0.394E+03 0.308E+02 -.354E+02 -.392E+03 0.615E+00 -.544E+00 -.228E+01 0.658E-04 -.386E-04 0.482E-03
0.266E+02 -.255E+02 0.395E+03 -.280E+02 0.265E+02 -.393E+03 -.494E+00 0.901E+00 -.237E+01 -.262E-04 0.217E-04 0.333E-03
-.581E+02 -.489E+02 -.169E+03 0.616E+02 0.523E+02 0.168E+03 -.351E+01 -.338E+01 0.189E+01 0.151E-04 0.130E-03 0.488E-03
-.369E+01 -.250E+01 0.100E+04 0.368E+01 0.246E+01 -.100E+04 0.174E+01 0.177E+01 -.491E+00 -.835E-05 -.140E-03 0.217E-03
0.304E+02 -.107E+02 -.820E+03 -.331E+02 0.123E+02 0.826E+03 0.265E+01 -.159E+01 -.546E+01 0.308E-03 0.170E-03 0.844E-03
-.269E+02 0.300E+02 -.805E+03 0.287E+02 -.321E+02 0.810E+03 -.180E+01 0.217E+01 -.494E+01 0.737E-04 0.147E-03 0.507E-03
0.219E+01 0.430E+01 0.999E+03 -.217E+01 -.428E+01 -.999E+03 -.176E+01 -.175E+01 -.525E+00 -.970E-04 0.353E-05 0.229E-03
-.719E+02 -.724E+02 0.217E+04 0.771E+02 0.775E+02 -.218E+04 -.548E+01 -.549E+01 0.623E+01 -.138E-03 -.108E-03 -.176E-03
-.308E+02 0.252E+02 -.199E+04 0.328E+02 -.246E+02 0.200E+04 -.207E+01 -.569E+00 -.120E+02 0.103E-02 0.456E-03 0.109E-02
-.356E+02 -.237E+02 -.198E+04 0.394E+02 0.258E+02 0.199E+04 -.382E+01 -.204E+01 -.110E+02 0.142E-03 0.288E-03 0.800E-03
0.741E+02 0.750E+02 0.217E+04 -.792E+02 -.801E+02 -.218E+04 0.549E+01 0.549E+01 0.623E+01 -.160E-03 -.159E-03 -.212E-03
0.427E+02 0.394E+02 -.131E+04 -.458E+02 -.427E+02 0.130E+04 0.308E+01 0.335E+01 0.512E+01 0.387E-03 -.286E-03 0.589E-03
0.187E+01 -.282E+01 0.161E+04 -.239E+01 0.334E+01 -.161E+04 0.281E+01 -.280E+01 -.199E+01 -.541E-05 0.365E-04 -.551E-04
-.715E+00 0.523E+00 0.161E+04 0.125E+01 -.102E+01 -.161E+04 -.281E+01 0.279E+01 -.201E+01 -.416E-04 -.588E-04 -.137E-03
-.723E+02 -.630E+02 -.138E+04 0.762E+02 0.659E+02 0.138E+04 -.381E+01 -.291E+01 -.116E+01 0.814E-03 -.140E-03 0.993E-03
0.577E+02 0.543E+02 -.175E+03 -.614E+02 -.579E+02 0.174E+03 0.376E+01 0.364E+01 0.734E+00 0.155E-03 -.113E-03 0.483E-03
-.255E+02 0.242E+02 0.398E+03 0.264E+02 -.254E+02 -.396E+03 0.103E+01 -.762E+00 -.216E+01 0.131E-03 -.138E-03 0.413E-03
0.283E+02 -.307E+02 0.396E+03 -.294E+02 0.320E+02 -.394E+03 -.767E+00 0.625E+00 -.235E+01 0.471E-04 -.150E-03 0.397E-03
-.482E+02 -.480E+02 -.154E+03 0.513E+02 0.511E+02 0.152E+03 -.316E+01 -.314E+01 0.243E+01 0.250E-03 -.112E-03 0.664E-03
-.276E+01 -.398E+01 0.100E+04 0.274E+01 0.394E+01 -.100E+04 0.174E+01 0.175E+01 -.555E+00 0.636E-04 -.139E-04 0.990E-04
0.271E+02 -.296E+02 -.814E+03 -.293E+02 0.316E+02 0.819E+03 0.221E+01 -.201E+01 -.489E+01 0.268E-03 -.363E-03 0.825E-03
-.175E+02 0.187E+02 -.808E+03 0.192E+02 -.205E+02 0.814E+03 -.173E+01 0.182E+01 -.586E+01 0.152E-03 -.232E-03 0.573E-03
0.391E+01 0.341E+01 0.100E+04 -.392E+01 -.344E+01 -.100E+04 -.169E+01 -.168E+01 -.577E+00 0.644E-04 -.833E-04 0.290E-03
-.721E+02 -.747E+02 0.218E+04 0.772E+02 0.798E+02 -.218E+04 -.549E+01 -.549E+01 0.623E+01 -.196E-03 0.152E-03 -.672E-03
-.509E+02 -.117E+02 -.200E+04 0.520E+02 0.137E+02 0.201E+04 -.106E+01 -.207E+01 -.115E+02 0.610E-03 -.682E-03 0.891E-03
-.324E+02 -.862E+02 -.197E+04 0.342E+02 0.902E+02 0.198E+04 -.181E+01 -.405E+01 -.117E+02 0.332E-03 -.236E-03 0.857E-03
0.745E+02 0.718E+02 0.217E+04 -.797E+02 -.770E+02 -.218E+04 0.549E+01 0.547E+01 0.621E+01 -.203E-03 0.834E-04 0.112E-04
0.587E+02 0.665E+02 -.130E+04 -.620E+02 -.711E+02 0.130E+04 0.337E+01 0.460E+01 0.717E+01 -.120E-03 0.414E-03 0.543E-03
0.147E+01 -.646E+00 0.161E+04 -.198E+01 0.116E+01 -.161E+04 0.279E+01 -.281E+01 -.200E+01 0.443E-04 0.470E-04 -.127E-03
-.884E+00 0.336E+00 0.161E+04 0.139E+01 -.861E+00 -.161E+04 -.279E+01 0.280E+01 -.202E+01 -.436E-04 0.712E-04 -.195E-03
-.572E+02 -.671E+02 -.131E+04 0.616E+02 0.715E+02 0.130E+04 -.446E+01 -.443E+01 0.679E+01 -.167E-03 -.329E-03 0.479E-03
0.381E+02 0.370E+02 -.188E+03 -.397E+02 -.386E+02 0.188E+03 0.164E+01 0.165E+01 0.114E+00 -.449E-04 0.225E-03 0.474E-03
-.262E+02 0.257E+02 0.394E+03 0.274E+02 -.268E+02 -.392E+03 0.722E+00 -.824E+00 -.213E+01 0.501E-05 0.165E-03 0.312E-03
0.317E+02 -.315E+02 0.389E+03 -.332E+02 0.328E+02 -.387E+03 -.434E+00 0.593E+00 -.247E+01 -.210E-04 -.168E-04 0.318E-03
-.308E+02 -.350E+02 -.183E+03 0.322E+02 0.364E+02 0.183E+03 -.141E+01 -.140E+01 0.189E+00 -.107E-03 -.114E-03 0.456E-03
-.234E+01 -.290E+01 0.100E+04 0.232E+01 0.289E+01 -.999E+03 0.177E+01 0.176E+01 -.542E+00 -.327E-04 0.972E-04 0.151E-03
0.313E+02 -.190E+02 -.814E+03 -.334E+02 0.210E+02 0.820E+03 0.213E+01 -.201E+01 -.519E+01 -.108E-03 0.263E-03 0.396E-03
-.242E+02 0.143E+02 -.824E+03 0.265E+02 -.160E+02 0.829E+03 -.232E+01 0.178E+01 -.513E+01 0.325E-04 -.123E-03 0.536E-03
0.398E+01 0.268E+01 0.100E+04 -.397E+01 -.267E+01 -.100E+04 -.173E+01 -.173E+01 -.571E+00 -.685E-04 0.691E-06 0.112E-03
-.725E+02 -.714E+02 0.217E+04 0.776E+02 0.766E+02 -.218E+04 -.548E+01 -.548E+01 0.624E+01 -.141E-03 -.216E-03 -.333E-03
-.692E+02 -.288E+02 -.198E+04 0.720E+02 0.325E+02 0.200E+04 -.278E+01 -.376E+01 -.110E+02 -.884E-04 0.557E-03 0.761E-03
0.915E+02 0.192E+02 -.203E+04 -.955E+02 -.202E+02 0.204E+04 0.399E+01 0.103E+01 -.122E+02 -.158E-03 -.327E-03 0.854E-03
0.724E+02 0.720E+02 0.217E+04 -.776E+02 -.771E+02 -.218E+04 0.549E+01 0.548E+01 0.624E+01 0.736E-04 0.969E-04 -.510E-03
0.600E+02 0.632E+02 -.128E+04 -.635E+02 -.669E+02 0.128E+04 0.342E+01 0.379E+01 0.640E+01 0.552E-03 0.395E-03 0.165E-02
0.104E+01 -.601E+00 0.161E+04 -.156E+01 0.112E+01 -.161E+04 0.280E+01 -.280E+01 -.199E+01 0.576E-04 -.432E-04 0.218E-03
-.702E+00 0.281E+01 0.161E+04 0.122E+01 -.332E+01 -.161E+04 -.280E+01 0.279E+01 -.202E+01 -.817E-04 -.453E-04 0.713E-04
-.430E+02 -.499E+02 -.139E+04 0.452E+02 0.533E+02 0.139E+04 -.219E+01 -.334E+01 -.206E+01 -.110E-03 0.123E-02 0.881E-03
0.405E+02 0.464E+02 -.173E+03 -.425E+02 -.485E+02 0.172E+03 0.201E+01 0.215E+01 0.867E+00 0.145E-03 0.663E-04 0.865E-03
-.253E+02 0.293E+02 0.397E+03 0.263E+02 -.305E+02 -.395E+03 0.898E+00 -.705E+00 -.218E+01 -.319E-05 0.387E-04 0.631E-03
0.318E+02 -.266E+02 0.390E+03 -.332E+02 0.280E+02 -.388E+03 -.505E+00 0.548E+00 -.243E+01 0.445E-05 0.146E-03 0.474E-03
-.475E+02 -.504E+02 -.167E+03 0.509E+02 0.539E+02 0.165E+03 -.345E+01 -.357E+01 0.183E+01 -.117E-04 0.357E-03 0.635E-03
-.283E+01 -.142E+01 0.100E+04 0.281E+01 0.139E+01 -.100E+04 0.176E+01 0.176E+01 -.525E+00 0.391E-04 0.577E-05 0.405E-03
0.321E+02 -.180E+02 -.805E+03 -.347E+02 0.198E+02 0.810E+03 0.258E+01 -.183E+01 -.489E+01 -.124E-03 0.278E-03 0.139E-02
-.123E+02 0.389E+02 -.827E+03 0.137E+02 -.413E+02 0.833E+03 -.141E+01 0.246E+01 -.586E+01 0.199E-03 0.419E-03 0.813E-03
0.451E+01 0.458E+01 0.100E+04 -.451E+01 -.456E+01 -.100E+04 -.171E+01 -.174E+01 -.518E+00 0.881E-05 0.511E-04 0.284E-03
-.724E+02 -.720E+02 0.217E+04 0.775E+02 0.772E+02 -.218E+04 -.549E+01 -.549E+01 0.621E+01 -.148E-03 -.203E-03 0.343E-03
-.551E+02 0.417E+02 -.191E+04 0.578E+02 -.408E+02 0.192E+04 -.284E+01 -.788E+00 -.829E+01 -.626E-03 0.646E-03 0.231E-02
0.300E+02 -.184E+02 -.200E+04 -.303E+02 0.219E+02 0.202E+04 0.235E+00 -.349E+01 -.121E+02 0.478E-03 0.121E-02 0.103E-02
0.724E+02 0.752E+02 0.217E+04 -.775E+02 -.803E+02 -.218E+04 0.548E+01 0.549E+01 0.622E+01 0.187E-03 -.207E-03 -.777E-04
0.574E+02 0.424E+02 -.139E+04 -.601E+02 -.451E+02 0.139E+04 0.271E+01 0.276E+01 -.283E+01 -.646E-04 -.881E-03 0.914E-03
0.742E+00 -.249E+01 0.161E+04 -.127E+01 0.301E+01 -.161E+04 0.281E+01 -.279E+01 -.201E+01 -.561E-05 0.196E-04 -.524E-04
-.118E+01 0.589E+00 0.161E+04 0.168E+01 -.110E+01 -.161E+04 -.279E+01 0.280E+01 -.199E+01 0.246E-05 0.109E-04 0.228E-03
-.536E+02 -.563E+02 -.135E+04 0.564E+02 0.582E+02 0.136E+04 -.282E+01 -.193E+01 -.558E+00 -.313E-03 -.716E-03 0.155E-02
0.431E+02 0.371E+02 -.171E+03 -.458E+02 -.397E+02 0.170E+03 0.268E+01 0.259E+01 0.118E+01 0.258E-04 -.303E-03 0.620E-03
-.291E+02 0.293E+02 0.392E+03 0.304E+02 -.307E+02 -.390E+03 0.575E+00 -.644E+00 -.237E+01 -.140E-03 -.221E-03 0.432E-03
0.250E+02 -.252E+02 0.400E+03 -.262E+02 0.261E+02 -.399E+03 -.802E+00 0.106E+01 -.194E+01 0.620E-04 -.970E-04 0.582E-03
-.573E+02 -.558E+02 -.166E+03 0.608E+02 0.593E+02 0.164E+03 -.354E+01 -.351E+01 0.155E+01 -.564E-04 -.225E-03 0.879E-03
-.377E+01 -.543E+01 0.100E+04 0.378E+01 0.543E+01 -.100E+04 0.172E+01 0.173E+01 -.488E+00 0.231E-04 -.824E-04 0.255E-03
0.184E+02 -.326E+02 -.814E+03 -.201E+02 0.349E+02 0.819E+03 0.179E+01 -.231E+01 -.505E+01 -.271E-03 -.514E-03 0.799E-03
-.183E+02 0.252E+02 -.807E+03 0.201E+02 -.275E+02 0.812E+03 -.178E+01 0.231E+01 -.539E+01 0.216E-03 -.302E-03 0.124E-02
0.235E+01 0.241E+01 0.100E+04 -.232E+01 -.238E+01 -.100E+04 -.176E+01 -.179E+01 -.488E+00 -.398E-04 -.863E-04 0.398E-03
-.726E+02 -.753E+02 0.217E+04 0.777E+02 0.804E+02 -.218E+04 -.548E+01 -.549E+01 0.622E+01 -.304E-04 0.234E-03 -.146E-03
0.322E+02 0.439E+02 -.200E+04 -.341E+02 -.471E+02 0.202E+04 0.190E+01 0.314E+01 -.121E+02 -.438E-03 -.112E-02 0.936E-03
0.303E+02 -.996E+02 -.197E+04 -.287E+02 0.103E+03 0.198E+04 -.167E+01 -.361E+01 -.109E+02 0.248E-03 -.108E-02 0.160E-02
0.719E+02 0.716E+02 0.217E+04 -.771E+02 -.767E+02 -.218E+04 0.549E+01 0.548E+01 0.621E+01 0.215E-03 0.184E-03 0.201E-03
0.530E+02 0.546E+02 -.135E+04 -.555E+02 -.570E+02 0.135E+04 0.252E+01 0.246E+01 0.101E+01 -.118E-03 0.488E-03 0.513E-03
0.966E+00 -.585E+00 0.161E+04 -.149E+01 0.110E+01 -.161E+04 0.281E+01 -.281E+01 -.199E+01 0.587E-04 0.131E-03 -.357E-03
-.156E+01 0.992E+00 0.161E+04 0.208E+01 -.151E+01 -.161E+04 -.280E+01 0.279E+01 -.200E+01 0.468E-04 0.104E-03 -.319E-03
-.554E+02 -.453E+02 -.139E+04 0.579E+02 0.471E+02 0.139E+04 -.254E+01 -.172E+01 -.184E+01 -.383E-05 -.104E-03 0.456E-03
0.662E+02 0.651E+02 -.166E+03 -.705E+02 -.694E+02 0.164E+03 0.434E+01 0.431E+01 0.144E+01 -.558E-04 0.288E-03 0.322E-03
-.270E+02 0.297E+02 0.398E+03 0.281E+02 -.309E+02 -.396E+03 0.919E+00 -.827E+00 -.229E+01 0.818E-04 0.246E-03 0.236E-03
0.269E+02 -.294E+02 0.395E+03 -.280E+02 0.307E+02 -.393E+03 -.763E+00 0.676E+00 -.225E+01 -.613E-04 0.988E-04 0.267E-03
-.576E+02 -.555E+02 -.169E+03 0.615E+02 0.594E+02 0.168E+03 -.398E+01 -.386E+01 0.143E+01 0.378E-04 0.441E-04 0.313E-03
-.245E+01 -.210E+01 0.100E+04 0.244E+01 0.209E+01 -.100E+04 0.173E+01 0.174E+01 -.546E+00 0.454E-04 0.171E-03 0.803E-04
0.208E+02 -.211E+02 -.805E+03 -.229E+02 0.232E+02 0.810E+03 0.212E+01 -.210E+01 -.503E+01 0.102E-03 0.309E-03 0.269E-03
-.165E+02 0.252E+02 -.817E+03 0.183E+02 -.272E+02 0.822E+03 -.175E+01 0.199E+01 -.528E+01 -.192E-03 -.500E-04 0.381E-03
0.335E+01 0.327E+01 0.100E+04 -.335E+01 -.326E+01 -.100E+04 -.174E+01 -.175E+01 -.491E+00 0.294E-04 0.121E-03 0.840E-05
-.738E+02 -.716E+02 0.218E+04 0.790E+02 0.767E+02 -.218E+04 -.549E+01 -.549E+01 0.624E+01 0.245E-03 -.440E-04 -.721E-03
0.124E+02 0.835E+02 -.201E+04 -.151E+02 -.866E+02 0.202E+04 0.271E+01 0.308E+01 -.115E+02 -.859E-05 0.374E-03 0.869E-03
-.217E+02 -.805E+02 -.202E+04 0.228E+02 0.841E+02 0.204E+04 -.107E+01 -.366E+01 -.119E+02 -.194E-03 -.837E-04 0.845E-03
0.725E+02 0.723E+02 0.218E+04 -.776E+02 -.775E+02 -.218E+04 0.548E+01 0.548E+01 0.625E+01 0.856E-04 0.186E-03 -.101E-02
0.454E+02 0.577E+02 -.137E+04 -.476E+02 -.605E+02 0.138E+04 0.228E+01 0.281E+01 -.281E+01 -.828E-03 -.150E-04 0.113E-02
0.982E+00 -.958E+00 0.161E+04 -.150E+01 0.147E+01 -.161E+04 0.280E+01 -.279E+01 -.200E+01 0.153E-04 -.132E-03 -.219E-04
-.152E+01 0.236E+01 0.161E+04 0.203E+01 -.289E+01 -.161E+04 -.280E+01 0.281E+01 -.199E+01 0.133E-03 -.648E-04 -.580E-04
-.642E+02 -.360E+02 -.130E+04 0.686E+02 0.386E+02 0.130E+04 -.440E+01 -.254E+01 0.640E+01 -.104E-03 0.529E-03 0.600E-03
0.311E+02 0.293E+02 -.175E+03 -.327E+02 -.309E+02 0.174E+03 0.154E+01 0.154E+01 0.687E+00 -.202E-03 -.378E-04 0.714E-03
-.251E+02 0.269E+02 0.397E+03 0.261E+02 -.282E+02 -.395E+03 0.976E+00 -.648E+00 -.212E+01 -.481E-04 -.129E-03 0.420E-03
0.301E+02 -.252E+02 0.400E+03 -.312E+02 0.262E+02 -.398E+03 -.848E+00 0.981E+00 -.196E+01 0.770E-05 0.151E-03 0.428E-03
-.602E+02 -.569E+02 -.164E+03 0.641E+02 0.607E+02 0.163E+03 -.385E+01 -.374E+01 0.137E+01 -.236E-05 0.228E-03 0.376E-03
-.357E+01 -.396E+01 0.100E+04 0.358E+01 0.396E+01 -.100E+04 0.173E+01 0.171E+01 -.523E+00 0.192E-04 -.661E-04 0.336E-03
0.247E+02 -.268E+02 -.796E+03 -.268E+02 0.291E+02 0.801E+03 0.212E+01 -.225E+01 -.469E+01 -.187E-03 -.206E-04 0.650E-03
-.234E+02 0.309E+02 -.815E+03 0.258E+02 -.331E+02 0.820E+03 -.238E+01 0.226E+01 -.529E+01 -.219E-03 0.537E-03 0.763E-03
0.245E+01 0.367E+01 0.100E+04 -.243E+01 -.367E+01 -.100E+04 -.173E+01 -.169E+01 -.589E+00 0.539E-04 0.259E-04 0.168E-03
-.744E+02 -.725E+02 0.217E+04 0.796E+02 0.776E+02 -.218E+04 -.548E+01 -.548E+01 0.622E+01 0.192E-03 -.157E-03 -.116E-03
0.139E+02 0.774E+02 -.196E+04 -.155E+02 -.802E+02 0.197E+04 0.154E+01 0.263E+01 -.103E+02 -.403E-03 0.112E-03 0.856E-03
0.565E+02 0.166E+02 -.200E+04 -.595E+02 -.169E+02 0.201E+04 0.305E+01 0.465E+00 -.120E+02 -.557E-03 0.117E-02 0.981E-03
0.723E+02 0.746E+02 0.218E+04 -.774E+02 -.797E+02 -.218E+04 0.548E+01 0.550E+01 0.624E+01 0.518E-04 -.256E-03 -.549E-03
0.575E+02 0.451E+02 -.130E+04 -.616E+02 -.488E+02 0.129E+04 0.407E+01 0.366E+01 0.716E+01 -.383E-03 -.583E-03 0.609E-03
0.113E+01 -.222E+01 0.161E+04 -.164E+01 0.274E+01 -.161E+04 0.279E+01 -.279E+01 -.201E+01 0.433E-04 0.247E-05 -.334E-03
-.188E+01 0.393E+00 0.161E+04 0.238E+01 -.912E+00 -.161E+04 -.279E+01 0.280E+01 -.201E+01 0.873E-05 -.344E-04 -.126E-04
-.555E+02 -.586E+02 -.132E+04 0.595E+02 0.620E+02 0.131E+04 -.397E+01 -.339E+01 0.490E+01 -.341E-03 -.397E-03 0.718E-03
0.413E+02 0.399E+02 -.176E+03 -.434E+02 -.419E+02 0.175E+03 0.207E+01 0.203E+01 0.742E+00 -.149E-03 -.247E-03 0.501E-03
-.292E+02 0.261E+02 0.396E+03 0.305E+02 -.272E+02 -.394E+03 0.633E+00 -.733E+00 -.222E+01 0.226E-04 -.133E-03 0.325E-03
0.290E+02 -.281E+02 0.394E+03 -.303E+02 0.294E+02 -.392E+03 -.662E+00 0.638E+00 -.223E+01 -.164E-03 -.237E-03 0.503E-03
-.278E+02 -.307E+02 -.185E+03 0.289E+02 0.319E+02 0.185E+03 -.117E+01 -.116E+01 -.356E+00 -.121E-03 -.246E-03 0.539E-03
-.312E+01 -.365E+01 0.100E+04 0.310E+01 0.365E+01 -.100E+04 0.175E+01 0.172E+01 -.561E+00 -.691E-04 -.752E-04 0.110E-03
0.311E+02 -.218E+02 -.811E+03 -.336E+02 0.237E+02 0.816E+03 0.245E+01 -.186E+01 -.489E+01 -.502E-04 -.310E-03 0.443E-03
-.242E+02 0.141E+02 -.815E+03 0.259E+02 -.157E+02 0.820E+03 -.173E+01 0.162E+01 -.542E+01 -.424E-03 -.488E-03 0.893E-03
0.362E+01 0.280E+01 0.100E+04 -.360E+01 -.278E+01 -.100E+04 -.176E+01 -.177E+01 -.560E+00 -.204E-04 -.186E-03 0.192E-03
-.741E+02 -.747E+02 0.218E+04 0.792E+02 0.798E+02 -.218E+04 -.548E+01 -.548E+01 0.624E+01 0.107E-03 0.145E-03 -.632E-03
-.582E+02 -.473E+02 -.201E+04 0.612E+02 0.488E+02 0.202E+04 -.295E+01 -.144E+01 -.123E+02 -.390E-04 -.401E-03 0.946E-03
0.578E+02 -.330E+02 -.196E+04 -.607E+02 0.339E+02 0.197E+04 0.279E+01 -.114E+01 -.103E+02 -.940E-03 -.972E-03 0.117E-02
0.723E+02 0.719E+02 0.217E+04 -.775E+02 -.770E+02 -.218E+04 0.548E+01 0.548E+01 0.623E+01 0.121E-03 0.988E-04 -.403E-03
0.918E+02 0.339E+02 -.203E+04 -.959E+02 -.374E+02 0.203E+04 0.384E+01 0.373E+01 -.383E+01 0.121E-02 0.261E-04 0.141E-03
0.166E+02 0.969E+02 -.219E+04 0.477E+01 -.121E+03 0.220E+04 -.216E+02 0.240E+02 -.614E+01 0.691E-04 0.373E-03 0.101E-02
0.583E+02 0.124E+02 -.215E+04 -.726E+02 0.169E+02 0.215E+04 0.144E+02 -.298E+02 -.157E+01 0.256E-03 -.866E-04 0.758E-03
0.550E+02 -.275E+02 -.218E+04 -.819E+02 0.471E+02 0.218E+04 0.269E+02 -.195E+02 0.428E+00 0.327E-03 -.316E-03 0.999E-03
0.720E+02 0.513E+02 -.218E+04 -.908E+02 -.279E+02 0.219E+04 0.188E+02 -.234E+02 -.609E+01 -.464E-04 0.455E-03 0.884E-03
-.195E+02 -.808E+02 -.218E+04 -.618E+01 0.983E+02 0.219E+04 0.256E+02 -.175E+02 -.358E+01 -.136E-03 -.483E-03 0.103E-02
-.289E+02 -.245E+02 -.216E+04 0.257E+02 0.577E+02 0.216E+04 0.315E+01 -.333E+02 0.270E+01 -.182E-03 0.418E-03 0.103E-02
-.639E+02 -.101E+03 -.217E+04 0.409E+02 0.118E+03 0.218E+04 0.228E+02 -.172E+02 -.669E+01 -.481E-03 -.358E-03 0.942E-03
0.480E+02 -.226E+02 -.219E+04 -.682E+02 0.474E+02 0.219E+04 0.202E+02 -.248E+02 -.962E+00 -.258E-03 -.527E-03 0.117E-02
-.517E+02 -.937E+02 -.176E+04 0.579E+02 0.131E+03 0.177E+04 -.530E+01 -.370E+02 -.623E+01 -.138E-02 -.338E-03 -.249E-03
0.180E+01 0.920E+00 -.860E+03 -.851E+01 0.113E+01 0.870E+03 0.711E+01 -.215E+01 -.118E+02 0.549E-03 -.657E-04 -.153E-02
0.512E+02 0.806E+02 -.824E+03 -.503E+02 -.798E+02 0.823E+03 -.169E+01 -.117E+01 0.693E+00 0.258E-03 0.113E-03 -.772E-03
-.348E+02 -.259E+02 -.626E+03 0.342E+02 0.257E+02 0.624E+03 0.426E+00 0.403E+00 0.193E+01 0.296E-03 -.540E-04 -.128E-02
0.530E+02 -.862E+02 -.921E+03 -.521E+02 0.854E+02 0.920E+03 -.196E+01 0.109E+01 0.590E+00 0.347E-03 -.211E-03 -.738E-03
-.879E+02 0.103E+03 -.111E+04 0.913E+02 -.106E+03 0.111E+04 -.200E+01 0.612E+01 -.423E+01 -.750E-03 0.104E-02 -.103E-02
0.438E+02 0.274E+02 -.212E+03 -.476E+02 -.287E+02 0.207E+03 0.353E+01 0.109E+01 0.426E+01 0.737E-04 0.558E-04 -.105E-03
-.207E+02 0.621E+02 -.204E+03 0.243E+02 -.672E+02 0.205E+03 -.316E+01 0.472E+01 -.651E+00 0.568E-04 0.151E-04 -.148E-03
0.418E+02 0.126E+02 -.195E+03 -.446E+02 -.122E+02 0.199E+03 0.300E+01 -.141E+00 -.427E+01 -.165E-04 -.364E-04 -.180E-03
-.363E+02 0.422E+02 -.155E+03 0.402E+02 -.472E+02 0.156E+03 -.329E+01 0.463E+01 -.108E+01 0.879E-04 -.271E-04 -.323E-03
-.366E+02 -.564E+02 -.156E+03 0.403E+02 0.615E+02 0.155E+03 -.307E+01 -.479E+01 0.107E+01 0.769E-04 -.113E-04 -.285E-03
0.200E+02 -.139E+02 -.139E+03 -.226E+02 0.147E+02 0.143E+03 0.247E+01 -.856E+00 -.441E+01 0.404E-04 0.144E-04 -.291E-03
0.420E+02 -.234E+02 -.222E+03 -.449E+02 0.240E+02 0.226E+03 0.301E+01 -.727E+00 -.420E+01 -.254E-05 0.292E-04 -.151E-03
-.172E+02 -.651E+02 -.231E+03 0.204E+02 0.705E+02 0.230E+03 -.275E+01 -.496E+01 0.100E+01 0.555E-04 -.637E-04 -.119E-03
0.428E+02 -.109E+02 -.236E+03 -.466E+02 0.102E+02 0.231E+03 0.360E+01 0.672E+00 0.426E+01 0.142E-03 -.693E-04 -.998E-04
0.251E+02 0.212E+02 -.272E+03 -.298E+02 -.241E+02 0.265E+03 0.480E+01 0.166E+01 0.620E+01 -.117E-03 0.159E-03 0.354E-03
0.581E+02 -.361E+02 -.365E+03 -.641E+02 0.403E+02 0.367E+03 0.624E+01 -.437E+01 -.225E+01 -.104E-04 0.688E-04 0.178E-03
-.138E+02 0.790E+02 -.363E+03 0.155E+02 -.855E+02 0.366E+03 -.185E+01 0.694E+01 -.302E+01 0.392E-04 0.565E-05 0.944E-04
-.492E+02 0.435E+02 -.368E+03 0.544E+02 -.486E+02 0.372E+03 -.511E+01 0.498E+01 -.409E+01 0.575E-04 -.480E-04 0.131E-03
-.263E+02 0.665E+02 -.365E+03 0.295E+02 -.736E+02 0.367E+03 -.322E+01 0.703E+01 -.224E+01 -.491E-05 -.838E-05 0.173E-03
-.697E+02 0.166E+02 -.368E+03 0.769E+02 -.192E+02 0.371E+03 -.720E+01 0.258E+01 -.262E+01 -.103E-04 -.806E-04 0.167E-03
-.150E+02 0.757E+02 -.375E+03 0.166E+02 -.822E+02 0.379E+03 -.167E+01 0.666E+01 -.411E+01 -.111E-04 0.154E-04 0.211E-03
-.671E+02 0.146E+02 -.361E+03 0.744E+02 -.169E+02 0.363E+03 -.732E+01 0.232E+01 -.173E+01 -.354E-04 -.372E-04 0.141E-03
-.321E+02 0.579E+02 -.371E+03 0.353E+02 -.645E+02 0.375E+03 -.327E+01 0.664E+01 -.340E+01 -.464E-04 -.943E-04 0.177E-03
0.633E+01 0.722E+02 -.266E+03 -.927E+01 -.808E+02 0.266E+03 0.201E+01 0.645E+01 0.688E+00 -.459E-04 0.312E-03 -.769E-04
-.606E+02 0.105E+02 -.273E+03 0.649E+02 -.105E+02 0.272E+03 -.496E+01 -.340E+00 0.144E+01 -.306E-03 0.102E-03 -.157E-04
-.218E+02 -.114E+02 -.263E+03 0.217E+02 0.134E+02 0.268E+03 -.271E+00 -.250E+01 -.495E+01 -.795E-04 0.831E-05 -.367E-03
-----------------------------------------------------------------------------------------------
-.861E+02 0.150E+03 0.385E+03 -.195E-12 -.849E-12 -.138E-10 0.861E+02 -.149E+03 -.386E+03 -.746E-03 -.405E-03 0.120E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.80535 2.25455 14.43003 -0.002136 -0.001404 0.013603
2.34348 4.61006 6.77987 -0.001214 0.002357 -2.177513
0.06803 2.31421 11.33805 0.015864 -0.001565 -0.011748
2.34348 4.61006 9.72186 -0.015030 -0.031181 0.588429
0.03759 2.30417 8.25086 -0.036978 0.000789 1.537393
2.36577 4.65236 12.70603 0.012618 0.000616 -0.018049
0.03759 2.30417 5.30887 -0.000649 -0.017039 3.257896
2.22550 4.43188 15.65330 0.028144 -0.002073 -0.067931
0.04855 6.93538 14.45910 -0.019424 0.002265 0.064699
2.34348 9.22184 6.77987 0.008012 0.007012 -2.164608
0.05960 6.95561 11.35291 0.006098 -0.006095 -0.015944
2.34348 9.22184 9.72186 -0.093870 -0.145495 0.534729
0.03759 6.91595 8.25086 -0.002481 -0.058051 1.595479
2.40832 9.30545 12.70204 0.009216 0.008332 -0.041116
0.03759 6.91595 5.30887 -0.004156 -0.010998 3.261370
2.22019 9.16746 15.62569 0.020690 0.033805 -0.107128
0.02290 11.57799 14.48812 0.088762 0.081059 0.040791
2.34348 13.83362 6.77987 0.001685 0.004830 -2.160235
0.01153 11.51005 11.35939 0.012827 0.002296 -0.005713
2.34348 13.83362 9.72186 -0.005077 -0.095982 0.599610
0.03759 11.52773 8.25086 0.025450 0.017066 1.632046
2.36817 0.01391 12.67002 0.002753 0.014139 -0.025138
0.03759 11.52773 5.30887 0.010668 0.016697 3.260207
2.22405 13.78444 15.65116 -0.012909 0.019795 0.005128
4.61865 2.24302 14.51756 -0.005998 -0.012976 0.002099
6.95526 4.61006 6.77987 0.008113 0.010201 -2.169270
4.66712 2.33676 11.37888 0.002463 -0.000573 -0.004122
6.95526 4.61006 9.72186 -0.128172 0.000871 0.661294
4.64937 2.30417 8.25086 -0.020332 -0.054843 1.712570
6.99651 4.65498 12.71491 0.012349 0.010737 -0.039180
4.64937 2.30417 5.30887 -0.013159 -0.015947 3.260746
6.78931 4.50777 15.66751 0.004949 -0.035817 -0.037971
4.59177 6.89857 14.52619 0.017523 0.003055 0.005356
6.95526 9.22184 6.77987 0.008597 -0.001860 -2.169647
4.65828 6.93313 11.38071 0.005817 0.004712 -0.007820
6.95526 9.22184 9.72186 0.017809 -0.068037 0.578656
4.64937 6.91595 8.25086 -0.004988 -0.009103 1.716637
6.97277 9.23666 12.69809 0.013737 0.005436 0.032591
4.64937 6.91595 5.30887 -0.007096 -0.002284 3.279234
6.80506 9.10462 15.66850 -0.251227 -0.073648 0.569970
4.67493 11.57264 14.44678 -0.073919 0.094805 -0.053193
6.95526 13.83362 6.77987 0.000578 -0.001528 -2.170760
4.67132 11.53963 11.33960 -0.000138 -0.002308 -0.010942
6.95526 13.83362 9.72186 0.088662 0.121827 0.555570
4.64937 11.52773 8.25086 -0.049482 -0.010026 1.531315
6.93587 13.81183 12.72166 -0.029482 0.000527 -0.025367
4.64937 11.52773 5.30887 -0.007033 0.003091 3.272463
7.08966 0.15643 15.66863 -0.014299 0.030660 -0.016304
9.32972 2.38096 14.47232 0.000458 0.013472 0.008121
11.56704 4.61006 6.77987 0.002138 0.004568 -2.165200
9.23172 2.28214 11.35488 0.000934 0.000398 -0.009169
11.56704 4.61006 9.72186 0.096476 0.024200 0.418248
9.26115 2.30417 8.25086 0.020570 -0.005090 1.613012
11.57717 4.60437 12.64087 -0.004470 -0.016094 -0.003738
9.26115 2.30417 5.30887 0.007164 -0.004326 3.255016
11.65223 4.72749 15.60913 0.043180 -0.033920 -0.031065
9.25994 6.91067 14.45500 -0.051296 0.071960 0.165976
11.56704 9.22184 6.77987 -0.006356 -0.009096 -2.169796
9.28775 6.93070 11.34720 -0.027881 -0.005403 -0.007382
11.56704 9.22184 9.72186 0.059792 0.128751 0.880333
9.26115 6.91595 8.25086 -0.009910 0.000513 1.556321
11.54024 9.20311 12.78383 -0.087976 -0.093363 -0.227810
9.26115 6.91595 5.30887 0.006238 0.003451 3.270160
11.65880 9.34357 15.76984 0.259990 0.387437 -0.644385
9.17622 11.48553 14.51553 -0.016702 -0.025532 0.073745
11.56704 13.83362 6.77987 0.006094 -0.004704 -2.171237
9.27992 11.53414 11.37248 -0.007253 -0.000499 -0.022448
11.56704 13.83362 9.72186 -0.049103 -0.045848 0.543214
9.26115 11.52773 8.25086 -0.020629 0.036452 1.674363
11.57582 0.02402 12.68934 0.007895 0.006741 -0.039224
9.26115 11.52773 5.30887 -0.000323 0.014857 3.267434
11.40552 13.72639 15.65588 -0.013996 0.008356 0.015648
1.36065 3.69395 14.18673 -0.017225 -0.006418 -0.011655
3.64446 3.30907 6.77987 2.285352 -2.281767 -0.934336
1.04250 1.29926 6.77987 -2.279170 2.281354 -0.919884
3.22565 0.90808 14.21422 0.002048 -0.001851 0.000252
1.43009 3.69770 11.22775 0.004765 0.001690 0.013113
3.64446 3.30907 9.72186 1.900979 -1.883502 -0.296588
1.04250 1.29926 9.72186 -1.993791 2.000678 -0.315470
3.26359 0.91986 11.21619 -0.004186 -0.005807 0.014396
1.33857 3.60515 8.25086 1.724112 1.735934 -0.135923
3.71812 3.21576 12.71346 -0.004120 0.000905 -0.007554
0.94728 1.38449 12.67636 -0.009407 -0.004448 -0.001441
3.34839 1.00318 8.25086 -1.720413 -1.705874 -0.181524
1.33857 3.60515 5.30887 -0.360520 -0.347496 -0.237919
3.68792 3.28405 15.68860 0.009170 -0.002801 -0.007325
1.01603 1.38054 15.62997 -0.012268 -0.007832 0.005880
3.34839 1.00318 5.30887 0.363359 0.366474 -0.247684
1.38386 8.37786 14.18091 -0.036651 -0.005644 -0.026866
3.64446 7.92085 6.77987 2.284824 -2.280503 -0.935386
1.04250 5.91104 6.77987 -2.274996 2.283639 -0.921051
3.22677 5.50171 14.23675 0.026939 0.007655 -0.003657
1.44101 8.32230 11.22018 0.007737 0.002518 0.012374
3.64446 7.92085 9.72186 1.932501 -1.907477 -0.292594
1.04250 5.91104 9.72186 -1.880327 1.947419 -0.347998
3.25430 5.52088 11.23020 0.005268 0.000429 0.013944
1.33857 8.21693 8.25086 1.728262 1.736109 -0.141092
3.71810 7.82678 12.70915 -0.009687 0.000889 -0.004098
0.96521 6.02155 12.68425 -0.011518 0.007378 0.021316
3.34839 5.61496 8.25086 -1.740404 -1.730834 -0.145346
1.33857 8.21693 5.30887 -0.360549 -0.361492 -0.246134
3.69027 7.94797 15.68433 0.009501 -0.017412 0.035969
1.13883 6.08153 15.60441 -0.038195 0.022052 -0.010040
3.34839 5.61496 5.30887 0.359190 0.365667 -0.247493
1.41371 12.93841 14.15902 -0.010254 0.000853 -0.005471
3.64446 12.53263 6.77987 2.294129 -2.279962 -0.921042
1.04250 10.52282 6.77987 -2.276570 2.287019 -0.925703
3.27986 10.14127 14.19561 0.015016 0.011969 -0.014598
1.43121 12.92776 11.22189 0.004509 0.002784 0.011937
3.64446 12.53263 9.72186 2.003118 -1.934420 -0.328275
1.04250 10.52282 9.72186 -1.918243 1.968730 -0.339821
3.26986 10.15065 11.21383 -0.004704 0.002573 0.015046
1.33857 12.82871 8.25086 1.714531 1.722224 -0.160187
3.74962 12.45399 12.68075 -0.004569 -0.006750 0.009216
0.96548 10.62944 12.68348 -0.022769 -0.003658 0.008935
3.34839 10.22674 8.25086 -1.697575 -1.706210 -0.184394
1.33857 12.82871 5.30887 -0.368756 -0.365704 -0.247153
3.74639 12.57263 15.60114 0.032359 -0.054681 0.008027
1.14648 10.72336 15.62634 -0.049660 0.035446 -0.027709
3.34839 10.22674 5.30887 0.361585 0.350751 -0.253399
6.02930 3.64153 14.21784 0.004283 -0.002176 -0.005970
8.25624 3.30907 6.77987 2.273686 -2.288537 -0.920559
5.65428 1.29926 6.77987 -2.287180 2.277375 -0.931650
7.90705 0.96407 14.22311 0.001114 0.000145 -0.001161
6.03516 3.69620 11.22054 0.010306 0.000734 0.013133
8.25624 3.30907 9.72186 1.950711 -1.914121 -0.312006
5.65428 1.29926 9.72186 -1.915910 1.895175 -0.322081
7.87778 0.92174 11.20949 -0.009085 -0.009076 0.014201
5.95035 3.60515 8.25086 1.746705 1.749624 -0.151264
8.36075 3.24032 12.68953 0.003641 -0.001448 0.008211
5.56547 1.39254 12.70796 -0.001917 0.003630 -0.006545
7.96017 1.00318 8.25086 -1.714419 -1.724056 -0.169405
5.95035 3.60515 5.30887 -0.352663 -0.346517 -0.242308
8.43898 3.47458 15.58518 0.002171 -0.009430 0.005658
5.52402 1.20376 15.68873 0.009296 -0.003346 -0.000600
7.96017 1.00318 5.30887 0.362644 0.354402 -0.240301
6.00181 8.27401 14.19535 -0.002020 0.002807 0.009486
8.25624 7.92085 6.77987 2.277704 -2.283373 -0.921956
5.65428 5.91104 6.77987 -2.286193 2.278816 -0.933829
7.82464 5.54146 14.19079 0.004511 0.018738 0.017599
6.03615 8.29674 11.22194 0.000233 -0.000735 0.007501
8.25624 7.92085 9.72186 1.942688 -1.939520 -0.294850
5.65428 5.91104 9.72186 -1.905896 1.895385 -0.307726
7.86452 5.52495 11.23224 0.001066 0.004203 0.016964
5.95035 8.21693 8.25086 1.739499 1.733731 -0.144232
8.34458 7.81810 12.69558 0.010991 -0.010837 -0.014674
5.53975 5.98233 12.71105 -0.004517 -0.003028 -0.009523
7.96017 5.61496 8.25086 -1.712997 -1.716841 -0.153822
5.95035 8.21693 5.30887 -0.359426 -0.365658 -0.253303
8.36740 7.95996 15.66411 -0.145694 0.081931 -0.059071
5.64180 5.98926 15.70835 0.009842 -0.003460 0.015466
7.96017 5.61496 5.30887 0.366153 0.363292 -0.249653
6.07205 12.94522 14.14838 -0.003655 -0.010776 0.000619
8.25624 12.53263 6.77987 2.276188 -2.277729 -0.927682
5.65428 10.52282 6.77987 -2.286671 2.289439 -0.921918
7.82776 10.08507 14.20987 -0.020921 0.000244 0.003633
6.04970 12.92918 11.22844 0.000702 0.002465 0.011277
8.25624 12.53263 9.72186 1.888426 -1.959184 -0.307048
5.65428 10.52282 9.72186 -1.929147 1.984242 -0.285674
7.86622 10.12516 11.23053 -0.005825 0.002455 0.009589
5.95035 12.82871 8.25086 1.730522 1.722812 -0.153743
8.34225 12.43469 12.70225 0.018678 -0.012435 0.022029
5.57186 10.60974 12.66849 -0.010702 0.005365 -0.001722
7.96017 10.22674 8.25086 -1.735938 -1.755721 -0.133410
5.95035 12.82871 5.30887 -0.355666 -0.361588 -0.246668
8.14998 12.39876 15.66989 0.038835 -0.033212 -0.032672
5.71222 10.65135 15.61820 0.011742 -0.070185 0.113499
7.96017 10.22674 5.30887 0.367883 0.350864 -0.250632
10.70557 3.74028 14.17344 -0.006740 0.017373 0.002795
12.86802 3.30907 6.77987 2.290510 -2.294943 -0.919019
10.26606 1.29926 6.77987 -2.283268 2.276898 -0.926156
12.45637 0.86069 14.16462 -0.004201 -0.001821 0.004191
10.66031 3.70267 11.21926 -0.002883 0.002249 0.015066
12.86802 3.30907 9.72186 1.969760 -1.997480 -0.363866
10.26606 1.29926 9.72186 -1.907361 1.948075 -0.323396
12.47385 0.89924 11.23015 -0.006377 -0.005126 0.013601
10.56213 3.60515 8.25086 1.723586 1.728486 -0.162969
12.95154 3.20555 12.67084 0.002782 -0.002956 0.007254
10.18031 1.39925 12.69083 0.007533 -0.004988 -0.005933
12.57195 1.00318 8.25086 -1.734829 -1.728889 -0.144894
10.56213 3.60515 5.30887 -0.358462 -0.358115 -0.244022
12.73925 3.12961 15.58163 0.011196 0.009993 0.021123
10.33756 1.45285 15.65800 -0.003013 0.005167 -0.007108
12.57195 1.00318 5.30887 0.348366 0.359577 -0.240577
10.67266 8.29046 14.18701 0.056926 0.045570 0.038625
12.86802 7.92085 6.77987 2.283317 -2.276812 -0.921966
10.26606 5.91104 6.77987 -2.288286 2.284753 -0.919248
12.54285 5.51107 14.18105 0.009054 0.007834 0.014523
10.65169 8.30681 11.22872 0.020679 0.026267 0.082359
12.86802 7.92085 9.72186 1.951926 -1.922778 -0.313945
10.26606 5.91104 9.72186 -2.009694 1.990963 -0.286336
12.49192 5.53303 11.20932 0.000466 -0.000274 0.010498
10.56213 8.21693 8.25086 1.728415 1.711525 -0.162803
12.96284 7.84933 12.68161 -0.002785 0.018188 0.005849
10.18437 6.00513 12.69110 -0.006614 0.015288 0.024923
12.57195 5.61496 8.25086 -1.715620 -1.695342 -0.172448
10.56213 8.21693 5.30887 -0.356014 -0.366702 -0.251055
12.79036 7.78823 15.63115 -0.073547 -0.123914 0.036967
10.17467 5.89405 15.63607 -0.013191 0.085559 0.038135
12.57195 5.61496 5.30887 0.353407 0.369736 -0.246501
10.57520 12.89792 14.22397 -0.013154 -0.043565 0.009672
12.86802 12.53263 6.77987 2.280359 -2.274990 -0.925307
10.26606 10.52282 6.77987 -2.281754 2.286275 -0.929480
12.49389 10.14620 14.25421 -0.049645 -0.070642 0.191055
10.64194 12.90920 11.21251 -0.007148 0.001004 0.016549
12.86802 12.53263 9.72186 1.932092 -1.896425 -0.336237
10.26606 10.52282 9.72186 -1.950743 1.890518 -0.291622
12.48292 10.14249 11.21472 -0.016166 -0.010059 0.043948
10.56213 12.82871 8.25086 1.729662 1.718483 -0.163180
12.93647 12.42986 12.70386 0.004278 -0.022469 0.000037
10.16564 10.59333 12.70590 0.031831 -0.001964 -0.000133
12.57195 10.22674 8.25086 -1.744749 -1.743011 -0.162332
10.56213 12.82871 5.30887 -0.353079 -0.361306 -0.242604
12.96742 12.62121 15.65349 0.010553 -0.025483 -0.021262
10.19244 10.49937 15.67761 -0.064016 -0.177180 0.146345
12.57195 10.22674 5.30887 0.348303 0.348466 -0.244447
6.44624 8.77673 17.45484 -0.202100 0.167104 1.664498
1.53954 4.17581 17.34052 -0.184964 0.146486 0.174983
1.61397 8.82641 17.36773 0.140013 -0.488590 0.393135
2.03630 13.42877 17.44931 -0.040269 0.064150 -0.027576
6.48459 3.75524 17.30881 -0.007030 0.051531 0.044832
7.74545 0.76589 17.28622 -0.048827 -0.008876 0.006088
12.17245 4.91547 17.39822 0.010934 -0.133873 0.192987
12.54837 9.89944 17.26620 -0.196828 -0.104635 0.006801
10.87819 13.20800 17.34859 0.003293 0.018311 0.010648
8.98982 8.66319 18.20708 0.927831 0.318747 1.713095
5.91152 8.93159 19.77069 0.398947 -0.094378 -1.407361
5.03103 7.36246 20.09850 -0.764739 -0.315567 -0.174614
7.12420 9.21667 21.14156 -0.205668 0.133071 0.079406
4.87673 10.40683 19.59023 -1.083872 0.256371 -0.095507
9.68205 7.69528 19.06513 1.453739 3.527709 -1.384412
4.34134 7.16279 19.27873 -0.216705 -0.208998 -0.292415
5.64819 6.48170 20.22806 0.468929 -0.325845 -0.084132
4.40692 7.42712 21.01391 0.207784 0.317930 -0.102102
7.74157 8.35568 21.33774 0.617762 -0.402983 0.045760
7.70124 10.10829 20.94650 0.614080 0.387393 -0.000617
6.55445 9.39931 22.08392 -0.124962 -0.048390 -0.500992
4.25546 10.54006 20.49974 0.195575 -0.090218 -0.029761
5.40786 11.33211 19.41469 0.438334 0.399276 -0.086928
4.17411 10.26905 18.76627 -0.199329 0.001469 -0.264821
8.41336 8.40866 17.45691 0.098044 -1.210452 -0.072257
0.76963 4.72185 17.61490 0.171521 -0.142804 -0.107164
1.85742 7.94678 17.74055 -0.159575 0.428216 -0.229137
2.64634 12.83956 17.92295 0.036903 -0.034848 -0.017298
6.88443 2.90046 17.57746 0.014293 -0.010593 -0.033097
8.61691 0.44613 17.59829 0.024535 -0.013240 -0.018734
12.37408 4.09505 17.89432 -0.045352 0.176672 -0.134362
13.46437 9.59840 17.47912 -0.015381 -0.008503 -0.019097
11.27597 12.41206 17.75053 -0.002271 -0.011782 -0.019149
9.35449 6.71619 18.97495 -0.941200 -2.073441 0.031095
10.76788 7.75841 18.74749 -0.643585 -0.353680 0.120318
9.70657 8.16877 20.06371 -0.387195 -0.504658 -0.001902
-----------------------------------------------------------------------------------
total drift: 0.019526 0.058402 -0.102296
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2062.2483241977 eV
energy without entropy= -2062.1088244467 energy(sigma->0) = -2062.20182428
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 11.061
2 2.267 6.575 2.113 10.955
3 2.270 6.544 2.124 10.938
4 2.282 6.622 2.177 11.081
5 2.269 6.587 2.130 10.987
6 2.265 6.566 2.085 10.915
7 2.207 6.433 2.140 10.780
8 2.280 6.560 2.250 11.091
9 2.280 6.555 2.232 11.066
10 2.267 6.575 2.113 10.955
11 2.269 6.541 2.123 10.933
12 2.284 6.626 2.183 11.093
13 2.269 6.587 2.129 10.985
14 2.268 6.572 2.105 10.944
15 2.207 6.433 2.141 10.781
16 2.283 6.569 2.234 11.086
17 2.278 6.548 2.220 11.045
18 2.267 6.575 2.113 10.955
19 2.269 6.539 2.121 10.929
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 2.271 6.562 2.214 11.048
25 2.274 6.538 2.194 11.006
26 2.267 6.575 2.113 10.955
27 2.269 6.536 2.122 10.926
28 2.282 6.621 2.176 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 2.281 6.558 2.249 11.088
33 2.273 6.534 2.196 11.002
34 2.267 6.575 2.113 10.955
35 2.268 6.535 2.123 10.926
36 2.282 6.621 2.175 11.078
37 2.269 6.586 2.128 10.984
38 2.267 6.571 2.095 10.933
39 2.207 6.433 2.141 10.781
40 2.268 6.545 2.237 11.050
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 2.224 11.050
50 2.267 6.575 2.113 10.955
51 2.270 6.541 2.125 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 2.115 10.969
55 2.207 6.433 2.140 10.781
56 2.280 6.564 2.244 11.089
57 2.271 6.538 2.178 10.988
58 2.267 6.575 2.113 10.955
59 2.268 6.540 2.114 10.923
60 2.283 6.621 2.173 11.077
61 2.269 6.587 2.130 10.986
62 2.264 6.559 2.084 10.907
63 2.207 6.433 2.141 10.781
64 2.268 6.535 2.209 11.012
65 2.272 6.534 2.196 11.002
66 2.267 6.575 2.113 10.955
67 2.268 6.536 2.120 10.925
68 2.283 6.624 2.181 11.088
69 2.269 6.587 2.128 10.984
70 2.268 6.573 2.102 10.943
71 2.207 6.433 2.141 10.781
72 2.283 6.563 2.240 11.086
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 2.792 0.003 4.070
86 1.276 2.828 0.004 4.108
87 1.278 2.821 0.004 4.104
88 1.274 2.793 0.003 4.070
89 1.266 2.866 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 2.842 0.003 4.113
96 1.265 2.854 0.003 4.122
97 1.267 2.858 0.003 4.128
98 1.267 2.843 0.003 4.113
99 1.267 2.847 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 4.130
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 2.860 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 1.267 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 2.824 0.004 4.105
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 2.860 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 2.842 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 2.859 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 4.107
141 1.265 2.854 0.003 4.121
142 1.267 2.844 0.003 4.114
143 1.268 2.841 0.003 4.111
144 1.265 2.853 0.003 4.121
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 1.274 2.819 0.003 4.097
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 1.267 2.844 0.003 4.114
157 1.265 2.859 0.003 4.127
158 1.267 2.842 0.003 4.112
159 1.267 2.847 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 4.103
167 1.279 2.811 0.004 4.094
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 4.115
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 2.792 0.003 4.070
185 1.269 2.835 0.003 4.106
186 1.267 2.849 0.003 4.119
187 1.267 2.849 0.003 4.119
188 1.265 2.866 0.004 4.135
189 1.265 2.851 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 2.847 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 2.825 0.004 4.106
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 2.859 0.003 4.125
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 2.844 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 4.101
215 1.275 2.826 0.004 4.105
216 1.274 2.793 0.003 4.070
217 1.279 2.733 0.002 4.014
218 1.260 2.880 0.009 4.149
219 1.257 2.881 0.009 4.147
220 1.259 2.886 0.009 4.154
221 1.258 2.886 0.008 4.152
222 1.256 2.890 0.008 4.154
223 1.259 2.878 0.009 4.146
224 1.257 2.885 0.008 4.150
225 1.256 2.890 0.009 4.155
226 1.251 2.887 0.014 4.152
227 0.719 0.887 0.165 1.771
228 0.674 1.523 0.017 2.214
229 0.675 1.519 0.018 2.212
230 0.676 1.528 0.017 2.221
231 0.673 1.447 0.036 2.156
232 0.162 0.002 0.000 0.165
233 0.163 0.002 0.000 0.166
234 0.158 0.002 0.000 0.160
235 0.166 0.002 0.000 0.169
236 0.165 0.002 0.000 0.167
237 0.157 0.002 0.000 0.159
238 0.159 0.002 0.000 0.161
239 0.164 0.002 0.000 0.166
240 0.162 0.002 0.000 0.164
241 0.146 0.006 0.000 0.153
242 0.150 0.005 0.000 0.156
243 0.151 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 0.006 0.000 0.159
248 0.145 0.005 0.000 0.151
249 0.152 0.006 0.000 0.158
250 0.178 0.003 0.000 0.181
251 0.158 0.002 0.000 0.160
252 0.165 0.002 0.000 0.167
--------------------------------------------------
tot 365.07 916.35 155.85 1437.27
total amount of memory used by VASP MPI-rank0 808378. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 37271. 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): 3882.109
User time (sec): 3382.393
System time (sec): 499.715
Elapsed time (sec): 3879.350
Maximum memory used (kb): 1432280.
Average memory used (kb): N/A
Minor page faults: 950152
Major page faults: 0
Voluntary context switches: 45532