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 2024.03.23 10:55:01
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 = Energy of formation for Interfaces: (Zr3HfO8)2 and (TiO2)4 (job 196)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
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 1.44 1.45
NPAR = 3
POTCAR: PAW_PBE Zr_sv 04Jan2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Hf_pv 06Sep2000
POTCAR: PAW_PBE Ti_sv 26Sep2005
POTCAR: PAW_PBE Zr_sv 04Jan2005
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 Hf_pv 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 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
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
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 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.60 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.129 12.107 0.22E-04 0.16E-04 0.41E-07
0 10 10.129 9.948 0.28E-04 0.32E-04 0.88E-07
1 9 10.129 3.563 0.30E-04 0.37E-04 0.43E-07
1 9 10.129 4.524 0.45E-03 0.38E-03 0.34E-06
2 9 10.129 87.261 0.10E-03 0.10E-03 0.15E-06
2 9 10.129 70.950 0.99E-04 0.10E-03 0.15E-06
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 = 14.36
optimisation between [QCUT,QGAM] = [ 10.20, 20.39] = [ 29.12,116.47] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
1 9 10.197 53.935 0.19E-03 0.14E-03 0.13E-06
1 9 10.197 55.378 0.19E-03 0.14E-03 0.13E-06
2 9 10.197 48.043 0.49E-03 0.13E-02 0.80E-06
2 9 10.197 39.488 0.46E-03 0.12E-02 0.76E-06
0 9 10.197 121.653 0.66E-04 0.62E-04 0.17E-06
0 9 10.197 66.520 0.60E-04 0.56E-04 0.16E-06
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
PAW_PBE Zr_sv 04Jan2005 :
energy of atom 1 EATOM=-1284.2219
kinetic energy error for atom= 0.0075 (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 Hf_pv 06Sep2000 :
energy of atom 3 EATOM= -860.9206
kinetic energy error for atom= 0.0038 (will be added to EATOM!!)
PAW_PBE Ti_sv 26Sep2005 :
energy of atom 4 EATOM=-1588.0892
kinetic energy error for atom= 0.0139 (will be added to EATOM!!)
POSCAR: Energy of formation for Interfaces: (Zr3
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 0.298 0.127 0.513- 66 2.01 55 2.04 112 2.15 57 2.15 59 2.19 62 2.24 107 2.24 288 3.29
21 3.40 20 3.41 301 3.41 287 3.44 293 3.45
2 0.298 0.127 0.205- 56 2.04 201 2.07 58 2.15 60 2.19 108 2.24 307 2.58 306 2.67 21 3.41
3 3.44 19 3.45
3 0.354 0.016 0.333- 74 2.02 60 2.03 62 2.15 176 2.16 172 2.18 58 2.24 178 2.25 53 3.29
301 3.41 49 3.43 2 3.44 47 3.45
4 0.742 0.238 0.513- 92 2.01 63 2.04 70 2.15 71 2.15 75 2.19 82 2.24 67 2.24 292 3.29
7 3.40 6 3.41 288 3.41 289 3.44 297 3.45
5 0.742 0.238 0.205- 64 2.04 216 2.09 72 2.15 76 2.19 68 2.24 314 2.42 315 2.73 7 3.41
9 3.44 33 3.45
6 0.535 0.207 0.667- 55 2.01 65 2.04 69 2.15 71 2.16 135 2.18 81 2.23 67 2.24 293 3.29
4 3.41 297 3.43 8 3.44 32 3.45
7 0.535 0.207 0.359- 56 2.01 66 2.04 70 2.15 72 2.16 136 2.18 82 2.23 68 2.24 19 3.29
4 3.40 5 3.41 33 3.43 288 3.44 296 3.45
8 0.591 0.096 0.795- 73 2.03 81 2.14 65 2.16 83 2.22 199 2.35 215 2.55 309 2.70 344 3.01
312 3.22 289 3.41 313 3.43 6 3.44 52 3.45
9 0.798 0.127 0.333- 102 2.02 76 2.03 82 2.15 80 2.16 78 2.18 72 2.24 84 2.25 21 3.29
288 3.41 53 3.43 5 3.44 11 3.45
10 0.854 0.016 0.513- 106 2.01 77 2.04 84 2.15 193 2.15 141 2.19 198 2.24 79 2.24 301 3.29
53 3.40 52 3.41 304 3.41 298 3.44 289 3.45
11 0.854 0.016 0.205- 78 2.04 285 2.07 194 2.15 311 2.16 142 2.19 80 2.24 348 3.16 53 3.41
34 3.44 9 3.45
12 0.925 0.429 0.795- 85 2.03 95 2.14 159 2.16 97 2.22 232 2.24 327 2.62 320 2.90 316 3.36
291 3.41 43 3.44 16 3.45
13 0.132 0.461 0.333- 120 2.02 88 2.03 96 2.15 94 2.16 90 2.18 168 2.24 98 2.25 31 3.29
290 3.41 17 3.43 42 3.44 15 3.45
14 0.187 0.349 0.513- 126 2.01 89 2.04 98 2.15 99 2.15 103 2.19 110 2.24 93 2.24 296 3.29
17 3.40 16 3.41 292 3.41 293 3.44 291 3.45
15 0.187 0.349 0.205- 90 2.04 240 2.15 100 2.15 104 2.19 94 2.24 322 2.54 329 2.92 17 3.41
19 3.44 319 3.45 13 3.45
16 0.980 0.318 0.667- 63 2.01 91 2.04 97 2.15 99 2.16 85 2.18 109 2.23 93 2.24 297 3.29
14 3.41 291 3.43 18 3.44 12 3.45
17 0.980 0.318 0.359- 64 2.01 92 2.04 98 2.15 100 2.16 86 2.18 110 2.23 94 2.24 33 3.29
14 3.40 15 3.41 13 3.43 292 3.44 290 3.45
18 0.036 0.207 0.795- 101 2.03 321 2.11 109 2.14 91 2.16 111 2.22 220 2.31 226 2.46 239 2.60
312 3.39 293 3.41 16 3.44 20 3.45
19 0.243 0.238 0.333- 136 2.02 104 2.03 110 2.15 108 2.16 56 2.18 100 2.24 112 2.25 7 3.29
292 3.41 21 3.43 15 3.44 2 3.45
20 0.091 0.095 0.667- 77 2.01 105 2.04 111 2.15 57 2.16 101 2.18 61 2.23 107 2.24 289 3.29
1 3.41 293 3.43 45 3.44 18 3.45
21 0.091 0.095 0.359- 78 2.01 106 2.04 112 2.15 58 2.16 102 2.18 62 2.23 108 2.24 9 3.29
1 3.40 2 3.41 19 3.43 301 3.44 292 3.45
22 0.520 0.683 0.513- 146 2.01 113 2.04 190 2.15 117 2.15 121 2.19 130 2.24 185 2.24 299 3.29
25 3.40 24 3.41 294 3.41 295 3.44 303 3.45
23 0.520 0.683 0.205- 114 2.04 118 2.15 122 2.19 267 2.19 186 2.24 340 2.32 277 2.47 323 3.25
335 3.28 25 3.41 27 3.44 51 3.45
24 0.313 0.651 0.667- 157 2.01 115 2.04 189 2.15 117 2.16 181 2.18 129 2.23 185 2.24 300 3.29
22 3.41 303 3.43 26 3.44 50 3.45
25 0.313 0.651 0.359- 158 2.01 116 2.04 190 2.15 118 2.16 182 2.18 130 2.23 186 2.24 40 3.29
22 3.40 23 3.41 51 3.43 294 3.44 302 3.45
26 0.369 0.540 0.795- 119 2.03 330 2.08 129 2.14 115 2.16 258 2.18 131 2.22 295 3.41 24 3.44
30 3.45
27 0.576 0.572 0.333- 154 2.02 122 2.03 130 2.15 128 2.16 124 2.18 118 2.24 132 2.25 44 3.29
294 3.41 31 3.43 23 3.44 29 3.45
28 0.631 0.460 0.513- 160 2.01 123 2.04 132 2.15 133 2.15 137 2.19 140 2.24 127 2.24 290 3.29
31 3.40 30 3.41 296 3.41 297 3.44 295 3.45
29 0.631 0.460 0.205- 124 2.04 318 2.08 134 2.15 227 2.18 138 2.19 128 2.24 31 3.41 33 3.44
27 3.45
30 0.424 0.429 0.667- 89 2.01 125 2.04 131 2.15 133 2.16 119 2.18 139 2.23 127 2.24 291 3.29
28 3.41 295 3.43 32 3.44 26 3.45
31 0.424 0.429 0.359- 90 2.01 126 2.04 132 2.15 134 2.16 120 2.18 140 2.23 128 2.24 13 3.29
28 3.40 29 3.41 27 3.43 296 3.44 294 3.45
32 0.480 0.318 0.795- 135 2.03 139 2.14 125 2.16 218 2.19 69 2.22 308 2.32 208 2.46 331 3.25
317 3.28 297 3.41 30 3.44 6 3.45
33 0.687 0.349 0.333- 86 2.02 138 2.03 140 2.15 68 2.16 64 2.18 134 2.24 70 2.25 17 3.29
296 3.41 7 3.43 29 3.44 5 3.45
34 0.910 0.905 0.333- 170 2.02 142 2.03 198 2.15 148 2.16 144 2.18 194 2.24 150 2.25 49 3.29
304 3.41 38 3.43 11 3.44 36 3.45
35 0.965 0.794 0.513- 174 2.01 143 2.04 150 2.15 151 2.15 155 2.19 164 2.24 147 2.24 302 3.29
38 3.40 37 3.41 299 3.41 300 3.44 298 3.45
36 0.965 0.794 0.205- 144 2.04 333 2.12 152 2.15 156 2.19 148 2.24 265 2.30 259 2.46 246 2.61
338 3.38 38 3.41 40 3.44 34 3.45
37 0.758 0.762 0.667- 113 2.01 145 2.04 149 2.15 151 2.16 195 2.18 163 2.23 147 2.24 303 3.29
35 3.41 298 3.43 39 3.44 54 3.45
38 0.758 0.762 0.359- 114 2.01 146 2.04 150 2.15 152 2.16 196 2.18 164 2.23 148 2.24 51 3.29
35 3.40 36 3.41 34 3.43 299 3.44 304 3.45
39 0.813 0.651 0.795- 153 2.03 163 2.14 245 2.15 145 2.16 165 2.22 326 2.54 324 2.93 300 3.41
334 3.44 37 3.44 43 3.45
40 0.021 0.683 0.333- 182 2.02 156 2.03 164 2.15 162 2.16 158 2.18 152 2.24 166 2.25 25 3.29
299 3.41 44 3.43 36 3.44 42 3.45
41 0.076 0.571 0.513- 116 2.01 157 2.04 166 2.15 167 2.15 87 2.19 96 2.24 161 2.24 294 3.29
44 3.40 43 3.41 290 3.41 291 3.44 300 3.45
42 0.076 0.571 0.205- 158 2.04 168 2.15 88 2.19 253 2.24 162 2.24 325 2.62 328 2.89 332 3.36
44 3.41 13 3.44 40 3.45
43 0.869 0.540 0.667- 123 2.01 159 2.04 165 2.15 167 2.16 153 2.18 95 2.23 161 2.24 295 3.29
41 3.41 300 3.43 12 3.44 39 3.45
44 0.869 0.540 0.359- 124 2.01 160 2.04 166 2.15 168 2.16 154 2.18 96 2.23 162 2.24 27 3.29
41 3.40 42 3.41 40 3.43 290 3.44 299 3.45
45 0.147 0.985 0.795- 169 2.03 200 2.07 61 2.14 105 2.16 342 2.16 177 2.22 305 3.15 287 3.41
20 3.44 48 3.45
46 0.409 0.905 0.513- 192 2.01 171 2.04 178 2.15 179 2.15 183 2.19 188 2.24 175 2.24 304 3.29
49 3.40 48 3.41 302 3.41 303 3.44 287 3.45
47 0.409 0.905 0.205- 172 2.04 180 2.15 184 2.19 176 2.24 286 2.35 270 2.55 343 2.71 346 3.00
338 3.23 49 3.41 341 3.43 51 3.44 3 3.45
48 0.202 0.873 0.667- 143 2.01 173 2.04 177 2.15 179 2.16 169 2.18 187 2.23 175 2.24 298 3.29
46 3.41 287 3.43 50 3.44 45 3.45
49 0.202 0.873 0.359- 144 2.01 174 2.04 178 2.15 180 2.16 170 2.18 188 2.23 176 2.24 34 3.29
46 3.40 47 3.41 3 3.43 302 3.44 301 3.45
50 0.258 0.762 0.795- 181 2.03 269 2.09 187 2.14 173 2.16 189 2.22 336 2.42 337 2.73 303 3.41
48 3.44 24 3.45
51 0.465 0.794 0.333- 196 2.02 184 2.03 188 2.15 186 2.16 114 2.18 180 2.24 190 2.25 38 3.29
302 3.41 25 3.43 47 3.44 23 3.45
52 0.646 0.984 0.667- 171 2.01 191 2.04 83 2.15 193 2.16 73 2.18 197 2.23 79 2.24 287 3.29
10 3.41 289 3.43 54 3.44 8 3.45
53 0.646 0.984 0.359- 172 2.01 192 2.04 84 2.15 194 2.16 74 2.18 198 2.23 80 2.24 3 3.29
10 3.40 11 3.41 9 3.43 304 3.44 288 3.45
54 0.702 0.874 0.795- 195 2.03 284 2.07 197 2.14 191 2.16 149 2.22 345 2.58 347 2.67 298 3.41
52 3.44 37 3.45
55 0.374 0.177 0.606- 6 2.01 1 2.04 293 2.18
56 0.374 0.177 0.298- 7 2.01 2 2.04 19 2.18
57 0.196 0.054 0.579- 1 2.15 20 2.16 301 2.22 287 2.24
58 0.196 0.054 0.271- 2 2.15 21 2.16 3 2.24
59 0.432 0.067 0.549- 288 2.00 287 2.03 1 2.19
60 0.432 0.067 0.241- 3 2.03 2 2.19
61 0.247 0.057 0.728- 45 2.14 287 2.15 20 2.23
62 0.247 0.057 0.421- 301 2.14 3 2.15 21 2.23 1 2.24
63 0.818 0.288 0.606- 16 2.01 4 2.04 297 2.18
64 0.818 0.288 0.298- 17 2.01 5 2.04 33 2.18
65 0.460 0.155 0.759- 6 2.04 8 2.16
66 0.460 0.155 0.452- 1 2.01 7 2.04 288 2.16
67 0.584 0.276 0.574- 296 2.13 297 2.16 4 2.24 6 2.24
68 0.584 0.276 0.266- 33 2.16 5 2.24 7 2.24
69 0.636 0.280 0.734- 6 2.15 32 2.22 297 2.25
70 0.636 0.280 0.426- 4 2.15 7 2.15 296 2.22 33 2.25
71 0.641 0.165 0.579- 4 2.15 6 2.16 288 2.22 289 2.24
72 0.641 0.165 0.271- 5 2.15 7 2.16 9 2.24
73 0.514 0.044 0.704- 287 2.02 8 2.03 52 2.18
74 0.514 0.044 0.396- 3 2.02 288 2.03 53 2.18
75 0.876 0.178 0.549- 292 2.00 289 2.03 4 2.19
76 0.876 0.178 0.241- 9 2.03 5 2.19
77 0.930 0.066 0.606- 20 2.01 10 2.04 289 2.18
78 0.930 0.066 0.298- 21 2.01 11 2.04 9 2.18
79 0.695 0.054 0.574- 288 2.13 289 2.16 10 2.24 52 2.24
80 0.695 0.054 0.266- 9 2.16 11 2.24 53 2.24
81 0.692 0.168 0.728- 8 2.14 289 2.15 6 2.23
82 0.692 0.168 0.421- 288 2.14 9 2.15 7 2.23 4 2.24
83 0.747 0.057 0.734- 52 2.15 8 2.22 289 2.25
84 0.747 0.057 0.426- 10 2.15 53 2.15 288 2.22 9 2.25
85 0.848 0.378 0.704- 297 2.02 12 2.03 16 2.18
86 0.848 0.378 0.396- 33 2.02 290 2.03 17 2.18
87 0.209 0.511 0.549- 294 2.00 291 2.03 41 2.19
88 0.209 0.511 0.241- 13 2.03 42 2.19
89 0.263 0.400 0.606- 30 2.01 14 2.04 291 2.18
90 0.263 0.400 0.298- 31 2.01 15 2.04 13 2.18
91 0.904 0.266 0.759- 16 2.04 18 2.16
92 0.904 0.266 0.452- 4 2.01 17 2.04 292 2.16
93 0.029 0.388 0.574- 290 2.13 291 2.16 14 2.24 16 2.24
94 0.029 0.388 0.266- 13 2.16 15 2.24 17 2.24
95 0.025 0.501 0.728- 12 2.14 291 2.15 43 2.23
96 0.025 0.501 0.421- 290 2.14 13 2.15 44 2.23 41 2.24
97 0.081 0.391 0.734- 16 2.15 12 2.22 291 2.25
98 0.081 0.391 0.426- 14 2.15 17 2.15 290 2.22 13 2.25
99 0.085 0.276 0.579- 14 2.15 16 2.16 292 2.22 293 2.24
100 0.085 0.276 0.271- 15 2.15 17 2.16 19 2.24
101 0.959 0.155 0.704- 289 2.02 18 2.03 20 2.18
102 0.959 0.155 0.396- 9 2.02 292 2.03 21 2.18
103 0.321 0.289 0.549- 296 2.00 293 2.03 14 2.19
104 0.321 0.289 0.241- 19 2.03 15 2.19
105 0.015 0.044 0.759- 20 2.04 45 2.16
106 0.015 0.044 0.452- 10 2.01 21 2.04 301 2.16
107 0.140 0.165 0.574- 292 2.13 293 2.16 1 2.24 20 2.24
108 0.140 0.165 0.266- 19 2.16 2 2.24 21 2.24
109 0.136 0.279 0.728- 18 2.14 293 2.15 16 2.23
110 0.136 0.279 0.421- 292 2.14 19 2.15 17 2.23 14 2.24
111 0.192 0.168 0.734- 20 2.15 18 2.22 293 2.25
112 0.192 0.168 0.426- 1 2.15 21 2.15 292 2.22 19 2.25
113 0.596 0.733 0.606- 37 2.01 22 2.04 303 2.18
114 0.596 0.733 0.298- 38 2.01 23 2.04 51 2.18
115 0.237 0.600 0.759- 24 2.04 26 2.16
116 0.237 0.600 0.452- 41 2.01 25 2.04 294 2.16
117 0.418 0.609 0.579- 22 2.15 24 2.16 294 2.22 295 2.24
118 0.418 0.609 0.271- 23 2.15 25 2.16 27 2.24
119 0.292 0.489 0.704- 291 2.02 26 2.03 30 2.18
120 0.292 0.489 0.396- 13 2.02 294 2.03 31 2.18
121 0.654 0.622 0.549- 299 2.00 295 2.03 22 2.19
122 0.654 0.622 0.241- 27 2.03 23 2.19
123 0.707 0.511 0.606- 43 2.01 28 2.04 295 2.18
124 0.707 0.511 0.298- 44 2.01 29 2.04 27 2.18
125 0.348 0.377 0.759- 30 2.04 32 2.16
126 0.348 0.377 0.452- 14 2.01 31 2.04 296 2.16
127 0.473 0.499 0.574- 294 2.13 295 2.16 28 2.24 30 2.24
128 0.473 0.499 0.266- 27 2.16 29 2.24 31 2.24
129 0.470 0.612 0.728- 26 2.14 295 2.15 24 2.23
130 0.470 0.612 0.421- 294 2.14 27 2.15 25 2.23 22 2.24
131 0.525 0.502 0.734- 30 2.15 26 2.22 295 2.25
132 0.525 0.502 0.426- 28 2.15 31 2.15 294 2.22 27 2.25
133 0.530 0.387 0.579- 28 2.15 30 2.16 296 2.22 297 2.24
134 0.530 0.387 0.271- 29 2.15 31 2.16 33 2.24
135 0.403 0.267 0.704- 293 2.02 32 2.03 6 2.18
136 0.403 0.267 0.396- 19 2.02 296 2.03 7 2.18
137 0.765 0.400 0.549- 290 2.00 297 2.03 28 2.19
138 0.765 0.400 0.241- 33 2.03 29 2.19
139 0.581 0.390 0.728- 32 2.14 297 2.15 30 2.23
140 0.581 0.390 0.421- 296 2.14 33 2.15 31 2.23 28 2.24
141 0.987 0.956 0.549- 301 2.00 298 2.03 10 2.19
142 0.987 0.956 0.241- 34 2.03 11 2.19
143 0.041 0.844 0.606- 48 2.01 35 2.04 298 2.18
144 0.041 0.844 0.298- 49 2.01 36 2.04 34 2.18
145 0.682 0.711 0.759- 37 2.04 39 2.16
146 0.682 0.711 0.452- 22 2.01 38 2.04 299 2.16
147 0.806 0.832 0.574- 304 2.13 298 2.16 35 2.24 37 2.24
148 0.806 0.832 0.266- 34 2.16 36 2.24 38 2.24
149 0.858 0.835 0.734- 37 2.15 54 2.22 298 2.25
150 0.858 0.835 0.426- 35 2.15 38 2.15 304 2.22 34 2.25
151 0.863 0.721 0.579- 35 2.15 37 2.16 299 2.22 300 2.24
152 0.863 0.721 0.271- 36 2.15 38 2.16 40 2.24
153 0.737 0.600 0.704- 295 2.02 39 2.03 43 2.18
154 0.737 0.600 0.396- 27 2.02 299 2.03 44 2.18
155 0.098 0.733 0.549- 302 2.00 300 2.03 35 2.19
156 0.098 0.733 0.241- 40 2.03 36 2.19
157 0.152 0.622 0.606- 24 2.01 41 2.04 300 2.18
158 0.152 0.622 0.298- 25 2.01 42 2.04 40 2.18
159 0.793 0.488 0.759- 43 2.04 12 2.16
160 0.793 0.488 0.452- 28 2.01 44 2.04 290 2.16
161 0.918 0.610 0.574- 299 2.13 300 2.16 41 2.24 43 2.24
162 0.918 0.610 0.266- 40 2.16 42 2.24 44 2.24
163 0.914 0.723 0.728- 39 2.14 300 2.15 37 2.23
164 0.914 0.723 0.421- 299 2.14 40 2.15 38 2.23 35 2.24
165 0.970 0.613 0.734- 43 2.15 39 2.22 300 2.25
166 0.970 0.613 0.426- 41 2.15 44 2.15 299 2.22 40 2.25
167 0.974 0.498 0.579- 41 2.15 43 2.16 290 2.22 291 2.24
168 0.974 0.498 0.271- 42 2.15 44 2.16 13 2.24
169 0.070 0.933 0.704- 298 2.02 45 2.03 48 2.18
170 0.070 0.933 0.396- 34 2.02 301 2.03 49 2.18
171 0.485 0.955 0.606- 52 2.01 46 2.04 287 2.18
172 0.485 0.955 0.298- 53 2.01 47 2.04 3 2.18
173 0.126 0.822 0.759- 48 2.04 50 2.16
174 0.126 0.822 0.452- 35 2.01 49 2.04 302 2.16
175 0.251 0.943 0.574- 301 2.13 287 2.16 46 2.24 48 2.24
176 0.251 0.943 0.266- 3 2.16 47 2.24 49 2.24
177 0.303 0.946 0.734- 48 2.15 45 2.22 287 2.25
178 0.303 0.946 0.426- 46 2.15 49 2.15 301 2.22 3 2.25
179 0.307 0.832 0.579- 46 2.15 48 2.16 302 2.22 303 2.24
180 0.307 0.832 0.271- 47 2.15 49 2.16 51 2.24
181 0.181 0.711 0.704- 300 2.02 50 2.03 24 2.18
182 0.181 0.711 0.396- 40 2.02 302 2.03 25 2.18
183 0.543 0.844 0.549- 304 2.00 303 2.03 46 2.19
184 0.543 0.844 0.241- 51 2.03 47 2.19
185 0.362 0.721 0.574- 302 2.13 303 2.16 22 2.24 24 2.24
186 0.362 0.721 0.266- 51 2.16 23 2.24 25 2.24
187 0.359 0.835 0.728- 50 2.14 303 2.15 48 2.23
188 0.359 0.835 0.421- 302 2.14 51 2.15 49 2.23 46 2.24
189 0.414 0.724 0.734- 24 2.15 50 2.22 303 2.25
190 0.414 0.724 0.426- 22 2.15 25 2.15 302 2.22 51 2.25
191 0.571 0.933 0.759- 52 2.04 54 2.16
192 0.571 0.933 0.452- 46 2.01 53 2.04 304 2.16
193 0.752 0.943 0.579- 10 2.15 52 2.16 304 2.22 298 2.24
194 0.752 0.943 0.271- 11 2.15 53 2.16 34 2.24
195 0.625 0.822 0.704- 303 2.02 54 2.03 37 2.18
196 0.625 0.822 0.396- 51 2.02 304 2.03 38 2.18
197 0.803 0.946 0.728- 54 2.14 298 2.15 52 2.23
198 0.803 0.946 0.421- 304 2.14 34 2.15 53 2.23 10 2.24
199 0.472 0.083 0.913- 309 1.26 344 1.95 8 2.35
200 0.164 0.008 0.913- 342 1.26 305 1.95 45 2.07
201 0.261 0.109 0.087- 306 1.31 307 2.03 2 2.07
202 0.472 0.083 0.087- 307 1.26 346 1.95
203 0.164 0.008 0.087- 341 1.26 306 1.95
204 0.261 0.109 0.913- 305 1.31 309 2.03
205 0.625 0.018 0.087- 346 1.31 311 2.03
206 0.625 0.018 0.913- 344 1.31 313 2.03
207 0.284 0.255 0.087- 310 1.31 319 2.03
208 0.381 0.356 0.913- 331 1.26 308 1.95 32 2.46
209 0.284 0.255 0.913- 308 1.31 321 2.03
210 0.381 0.356 0.087- 329 1.26 310 1.95
211 0.648 0.164 0.087- 314 1.31 307 2.03
212 0.745 0.265 0.913- 317 1.26 312 1.95
213 0.437 0.190 0.913- 309 1.26 308 1.95
214 0.534 0.291 0.087- 310 1.31 315 2.03
215 0.648 0.164 0.913- 312 1.31 309 2.03 8 2.55
216 0.745 0.265 0.087- 315 1.26 314 1.95 5 2.09
217 0.437 0.190 0.087- 307 1.26 310 1.95
218 0.534 0.291 0.913- 308 1.31 317 2.03 32 2.19
219 0.012 0.073 0.087- 306 1.31 311 2.03
220 0.109 0.174 0.913- 321 1.26 305 1.95 18 2.31
221 0.800 0.099 0.913- 313 1.26 312 1.95
222 0.897 0.200 0.087- 314 1.31 319 2.03
223 0.012 0.073 0.913- 305 1.31 313 2.03
224 0.109 0.174 0.087- 319 1.26 306 1.95
225 0.800 0.099 0.087- 311 1.26 314 1.95
226 0.897 0.200 0.913- 312 1.31 321 2.03 18 2.46
227 0.557 0.437 0.087- 318 1.31 329 2.03 29 2.18
228 0.654 0.537 0.913- 324 1.26 316 1.95
229 0.557 0.437 0.913- 316 1.31 331 2.03
230 0.654 0.537 0.087- 323 1.26 318 1.95
231 0.921 0.346 0.087- 322 1.31 315 2.03
232 0.018 0.447 0.913- 327 1.26 320 1.95 12 2.24
233 0.709 0.372 0.913- 317 1.26 316 1.95
234 0.807 0.472 0.087- 318 1.31 325 2.03
235 0.921 0.346 0.913- 320 1.31 317 2.03
236 0.018 0.447 0.087- 325 1.26 322 1.95
237 0.709 0.372 0.087- 315 1.26 318 1.95
238 0.807 0.472 0.913- 316 1.31 327 2.03
239 0.073 0.281 0.913- 321 1.26 320 1.95 18 2.60
240 0.170 0.381 0.087- 322 1.31 329 2.03 15 2.15
241 0.073 0.281 0.087- 319 1.26 322 1.95
242 0.170 0.381 0.913- 320 1.31 331 2.03
243 0.830 0.619 0.087- 328 1.31 323 2.03
244 0.927 0.719 0.913- 334 1.26 326 1.95
245 0.830 0.619 0.913- 326 1.31 324 2.03 39 2.15
246 0.927 0.719 0.087- 333 1.26 328 1.95 36 2.61
247 0.193 0.528 0.087- 332 1.31 325 2.03
248 0.291 0.628 0.913- 337 1.26 330 1.95
249 0.982 0.553 0.913- 327 1.26 326 1.95
250 0.079 0.654 0.087- 328 1.31 335 2.03
251 0.193 0.528 0.913- 330 1.31 327 2.03
252 0.291 0.628 0.087- 335 1.26 332 1.95
253 0.982 0.553 0.087- 325 1.26 328 1.95 42 2.24
254 0.079 0.654 0.913- 326 1.31 337 2.03
255 0.346 0.463 0.913- 331 1.26 330 1.95
256 0.443 0.563 0.087- 332 1.31 323 2.03
257 0.346 0.463 0.087- 329 1.26 332 1.95
258 0.443 0.563 0.913- 330 1.31 324 2.03 26 2.18
259 0.103 0.800 0.087- 338 1.31 333 2.03 36 2.46
260 0.200 0.901 0.913- 342 1.26 336 1.95
261 0.891 0.826 0.913- 334 1.26 347 1.95
262 0.988 0.927 0.087- 348 1.31 341 2.03
263 0.103 0.800 0.913- 336 1.31 334 2.03
264 0.200 0.901 0.087- 341 1.26 338 1.95
265 0.891 0.826 0.087- 333 1.26 348 1.95 36 2.30
266 0.988 0.927 0.913- 347 1.31 342 2.03
267 0.466 0.709 0.087- 340 1.31 335 2.03 23 2.19
268 0.563 0.810 0.913- 345 1.26 339 1.95
269 0.255 0.735 0.913- 337 1.26 336 1.95 50 2.09
270 0.352 0.836 0.087- 338 1.31 343 2.03 47 2.55
271 0.466 0.709 0.913- 339 1.31 337 2.03
272 0.563 0.810 0.087- 343 1.26 340 1.95
273 0.255 0.735 0.087- 335 1.26 338 1.95
274 0.352 0.836 0.913- 336 1.31 345 2.03
275 0.619 0.644 0.913- 324 1.26 339 1.95
276 0.716 0.745 0.087- 340 1.31 333 2.03
277 0.619 0.644 0.087- 323 1.26 340 1.95 23 2.47
278 0.716 0.745 0.913- 339 1.31 334 2.03
279 0.375 0.982 0.087- 346 1.31 341 2.03
280 0.375 0.982 0.913- 344 1.31 342 2.03
281 0.739 0.891 0.087- 348 1.31 343 2.03
282 0.836 0.992 0.913- 313 1.26 347 1.95
283 0.528 0.917 0.913- 345 1.26 344 1.95
284 0.739 0.891 0.913- 347 1.31 345 2.03 54 2.07
285 0.836 0.992 0.087- 311 1.26 348 1.95 11 2.07
286 0.528 0.917 0.087- 343 1.26 346 1.95 47 2.35
287 0.354 0.016 0.641- 73 2.02 59 2.03 61 2.15 175 2.16 171 2.18 57 2.24 177 2.25 52 3.29
301 3.40 45 3.41 48 3.43 1 3.44 46 3.45
288 0.591 0.096 0.487- 59 2.00 74 2.03 79 2.13 82 2.14 66 2.16 71 2.22 84 2.22 1 3.29
289 3.40 9 3.41 4 3.41 7 3.44 53 3.45
289 0.798 0.127 0.641- 101 2.02 75 2.03 81 2.15 79 2.16 77 2.18 71 2.24 83 2.25 20 3.29
288 3.40 8 3.41 52 3.43 4 3.44 10 3.45
290 0.925 0.429 0.487- 137 2.00 86 2.03 93 2.13 96 2.14 160 2.16 167 2.22 98 2.22 28 3.29
291 3.40 13 3.41 41 3.41 44 3.44 17 3.45
291 0.132 0.461 0.641- 119 2.02 87 2.03 95 2.15 93 2.16 89 2.18 167 2.24 97 2.25 30 3.29
290 3.40 12 3.41 16 3.43 41 3.44 14 3.45
292 0.036 0.207 0.487- 75 2.00 102 2.03 107 2.13 110 2.14 92 2.16 99 2.22 112 2.22 4 3.29
293 3.40 19 3.41 14 3.41 17 3.44 21 3.45
293 0.243 0.238 0.641- 135 2.02 103 2.03 109 2.15 107 2.16 55 2.18 99 2.24 111 2.25 6 3.29
292 3.40 18 3.41 20 3.43 14 3.44 1 3.45
294 0.369 0.540 0.487- 87 2.00 120 2.03 127 2.13 130 2.14 116 2.16 117 2.22 132 2.22 41 3.29
295 3.40 27 3.41 22 3.41 25 3.44 31 3.45
295 0.576 0.572 0.641- 153 2.02 121 2.03 129 2.15 127 2.16 123 2.18 117 2.24 131 2.25 43 3.29
294 3.40 26 3.41 30 3.43 22 3.44 28 3.45
296 0.480 0.318 0.487- 103 2.00 136 2.03 67 2.13 140 2.14 126 2.16 133 2.22 70 2.22 14 3.29
297 3.40 33 3.41 28 3.41 31 3.44 7 3.45
297 0.687 0.349 0.641- 85 2.02 137 2.03 139 2.15 67 2.16 63 2.18 133 2.24 69 2.25 16 3.29
296 3.40 32 3.41 6 3.43 28 3.44 4 3.45
298 0.910 0.905 0.641- 169 2.02 141 2.03 197 2.15 147 2.16 143 2.18 193 2.24 149 2.25 48 3.29
304 3.40 54 3.41 37 3.43 10 3.44 35 3.45
299 0.813 0.651 0.487- 121 2.00 154 2.03 161 2.13 164 2.14 146 2.16 151 2.22 166 2.22 22 3.29
300 3.40 40 3.41 35 3.41 38 3.44 44 3.45
300 0.021 0.683 0.641- 181 2.02 155 2.03 163 2.15 161 2.16 157 2.18 151 2.24 165 2.25 24 3.29
299 3.40 39 3.41 43 3.43 35 3.44 41 3.45
301 0.147 0.985 0.487- 141 2.00 170 2.03 175 2.13 62 2.14 106 2.16 57 2.22 178 2.22 10 3.29
287 3.40 3 3.41 1 3.41 21 3.44 49 3.45
302 0.258 0.762 0.487- 155 2.00 182 2.03 185 2.13 188 2.14 174 2.16 179 2.22 190 2.22 35 3.29
303 3.40 51 3.41 46 3.41 49 3.44 25 3.45
303 0.465 0.794 0.641- 195 2.02 183 2.03 187 2.15 185 2.16 113 2.18 179 2.24 189 2.25 37 3.29
302 3.40 50 3.41 24 3.43 46 3.44 22 3.45
304 0.702 0.874 0.487- 183 2.00 196 2.03 147 2.13 198 2.14 192 2.16 193 2.22 150 2.22 46 3.29
298 3.40 34 3.41 10 3.41 53 3.44 38 3.45
305 0.136 0.091 0.913- 204 1.31 223 1.31 200 1.95 220 1.95 306 2.96 45 3.15 342 3.21 321 3.21
309 3.35 313 3.35
306 0.136 0.091 0.087- 201 1.31 219 1.31 203 1.95 224 1.95 2 2.67 305 2.96 341 3.21 319 3.21
307 3.35 311 3.35
307 0.455 0.136 0.087- 217 1.26 202 1.26 201 2.03 211 2.03 2 2.58 309 2.96 310 3.21 346 3.21
306 3.35 314 3.35
308 0.409 0.273 0.913- 209 1.31 218 1.31 213 1.95 208 1.95 32 2.32 310 2.96 309 3.21 331 3.21
321 3.35 317 3.35
309 0.455 0.136 0.913- 213 1.26 199 1.26 204 2.03 215 2.03 8 2.70 307 2.96 308 3.21 344 3.21
305 3.35 312 3.35
310 0.409 0.273 0.087- 207 1.31 214 1.31 217 1.95 210 1.95 308 2.96 307 3.21 329 3.21 319 3.35
315 3.35
311 0.818 0.045 0.087- 225 1.26 285 1.26 219 2.03 205 2.03 11 2.16 313 2.96 314 3.21 348 3.21
306 3.35 346 3.35
312 0.773 0.182 0.913- 215 1.31 226 1.31 212 1.95 221 1.95 314 2.96 313 3.21 317 3.21 8 3.22
309 3.35 321 3.35 18 3.39
313 0.818 0.045 0.913- 221 1.26 282 1.26 223 2.03 206 2.03 311 2.96 312 3.21 347 3.21 305 3.35
344 3.35 8 3.43
314 0.773 0.182 0.087- 211 1.31 222 1.31 216 1.95 225 1.95 5 2.42 312 2.96 311 3.21 315 3.21
307 3.35 319 3.35
315 0.727 0.318 0.087- 216 1.26 237 1.26 231 2.03 214 2.03 5 2.73 317 2.96 318 3.21 314 3.21
322 3.35 310 3.35
316 0.682 0.455 0.913- 229 1.31 238 1.31 233 1.95 228 1.95 318 2.96 317 3.21 324 3.21 331 3.35
327 3.35 12 3.36
317 0.727 0.318 0.913- 212 1.26 233 1.26 235 2.03 218 2.03 315 2.96 316 3.21 312 3.21 32 3.28
320 3.35 308 3.35
318 0.682 0.455 0.087- 227 1.31 234 1.31 237 1.95 230 1.95 29 2.08 316 2.96 315 3.21 323 3.21
329 3.35 325 3.35
319 0.091 0.227 0.087- 241 1.26 224 1.26 222 2.03 207 2.03 321 2.96 322 3.21 306 3.21 310 3.35
314 3.35 15 3.45
320 0.045 0.364 0.913- 242 1.31 235 1.31 239 1.95 232 1.95 12 2.90 322 2.96 321 3.21 327 3.21
331 3.35 317 3.35
321 0.091 0.227 0.913- 239 1.26 220 1.26 226 2.03 209 2.03 18 2.11 319 2.96 320 3.21 305 3.21
308 3.35 312 3.35
322 0.045 0.364 0.087- 240 1.31 231 1.31 241 1.95 236 1.95 15 2.54 320 2.96 319 3.21 325 3.21
329 3.35 315 3.35
323 0.636 0.591 0.087- 230 1.26 277 1.26 243 2.03 256 2.03 324 2.96 318 3.21 340 3.21 23 3.25
328 3.35 332 3.35
324 0.636 0.591 0.913- 228 1.26 275 1.26 245 2.03 258 2.03 39 2.93 323 2.96 316 3.21 339 3.21
326 3.35 330 3.35
325 0.000 0.500 0.087- 236 1.26 253 1.26 247 2.03 234 2.03 42 2.62 327 2.96 322 3.21 328 3.21
318 3.35 332 3.35
326 0.955 0.636 0.913- 245 1.31 254 1.31 244 1.95 249 1.95 39 2.54 328 2.96 334 3.21 327 3.21
324 3.35 337 3.35
327 0.000 0.500 0.913- 232 1.26 249 1.26 238 2.03 251 2.03 12 2.62 325 2.96 320 3.21 326 3.21
316 3.35 330 3.35
328 0.955 0.636 0.087- 243 1.31 250 1.31 246 1.95 253 1.95 42 2.89 326 2.96 333 3.21 325 3.21
323 3.35 335 3.35
329 0.364 0.409 0.087- 257 1.26 210 1.26 240 2.03 227 2.03 15 2.92 331 2.96 332 3.21 310 3.21
322 3.35 318 3.35
330 0.318 0.545 0.913- 258 1.31 251 1.31 248 1.95 255 1.95 26 2.08 332 2.96 337 3.21 331 3.21
324 3.35 327 3.35
331 0.364 0.409 0.913- 255 1.26 208 1.26 242 2.03 229 2.03 329 2.96 330 3.21 308 3.21 32 3.25
320 3.35 316 3.35
332 0.318 0.545 0.087- 256 1.31 247 1.31 252 1.95 257 1.95 330 2.96 335 3.21 329 3.21 323 3.35
325 3.35 42 3.36
333 0.909 0.773 0.087- 246 1.26 265 1.26 259 2.03 276 2.03 36 2.12 334 2.96 328 3.21 348 3.21
340 3.35 338 3.35
334 0.909 0.773 0.913- 244 1.26 261 1.26 263 2.03 278 2.03 333 2.96 326 3.21 347 3.21 339 3.35
336 3.35 39 3.44
335 0.273 0.682 0.087- 273 1.26 252 1.26 250 2.03 267 2.03 337 2.96 332 3.21 338 3.21 23 3.28
328 3.35 340 3.35
336 0.227 0.818 0.913- 274 1.31 263 1.31 269 1.95 260 1.95 50 2.42 338 2.96 342 3.21 337 3.21
345 3.35 334 3.35
337 0.273 0.682 0.913- 269 1.26 248 1.26 254 2.03 271 2.03 50 2.73 335 2.96 330 3.21 336 3.21
326 3.35 339 3.35
338 0.227 0.818 0.087- 270 1.31 259 1.31 273 1.95 264 1.95 336 2.96 341 3.21 335 3.21 47 3.23
343 3.35 333 3.35 36 3.38
339 0.591 0.727 0.913- 278 1.31 271 1.31 268 1.95 275 1.95 340 2.96 345 3.21 324 3.21 334 3.35
337 3.35
340 0.591 0.727 0.087- 276 1.31 267 1.31 272 1.95 277 1.95 23 2.32 339 2.96 343 3.21 323 3.21
333 3.35 335 3.35
341 0.182 0.955 0.087- 264 1.26 203 1.26 262 2.03 279 2.03 342 2.96 338 3.21 306 3.21 348 3.35
346 3.35 47 3.43
342 0.182 0.955 0.913- 260 1.26 200 1.26 266 2.03 280 2.03 45 2.16 341 2.96 336 3.21 305 3.21
347 3.35 344 3.35
343 0.545 0.864 0.087- 272 1.26 286 1.26 281 2.03 270 2.03 47 2.71 345 2.96 340 3.21 346 3.21
348 3.35 338 3.35
344 0.500 0.000 0.913- 206 1.31 280 1.31 199 1.95 283 1.95 346 2.96 8 3.01 345 3.21 309 3.21
313 3.35 342 3.35
345 0.545 0.864 0.913- 268 1.26 283 1.26 284 2.03 274 2.03 54 2.58 343 2.96 339 3.21 344 3.21
347 3.35 336 3.35
346 0.500 0.000 0.087- 205 1.31 279 1.31 202 1.95 286 1.95 344 2.96 47 3.00 343 3.21 307 3.21
311 3.35 341 3.35
347 0.864 0.909 0.913- 284 1.31 266 1.31 282 1.95 261 1.95 54 2.67 348 2.96 313 3.21 334 3.21
345 3.35 342 3.35
348 0.864 0.909 0.087- 281 1.31 262 1.31 285 1.95 265 1.95 347 2.96 11 3.16 311 3.21 333 3.21
343 3.35 341 3.35
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple monoclinic cell.
ALAT = 10.4977000000
B/A-ratio = 1.6147164846
C/A-ratio = 2.1663030953
COS(beta) = -0.1488294918
Lattice vectors:
A1 = ( 10.4977000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, -16.9508092400)
A3 = ( -3.3845612400, 22.4879283800, 0.0000000000)
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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The dynamic 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 : 4001.6034
direct lattice vectors reciprocal lattice vectors
10.497700000 0.000000000 0.000000000 0.095258961 0.014337016 0.000000000
-3.384561240 22.487928380 0.000000000 0.000000000 0.044468302 0.000000000
0.000000000 0.000000000 16.950809240 0.000000000 0.000000000 0.058994234
length of vectors
10.497700000 22.741200004 16.950809240 0.096331821 0.044468302 0.058994234
position of ions in fractional coordinates (direct lattice)
0.298027450 0.126957140 0.512833920
0.298027450 0.126957140 0.205166610
0.354009220 0.016098000 0.333076600
0.742471900 0.238068250 0.512833920
0.742471900 0.238068250 0.205166610
0.535356050 0.206593290 0.666958250
0.535356050 0.206593290 0.359290930
0.591236680 0.095732470 0.794833390
0.798453670 0.127209110 0.333076600
0.853583010 0.015846030 0.512833920
0.853583010 0.015846030 0.205166610
0.924570020 0.429065800 0.794833390
0.131787000 0.460542440 0.333076600
0.186916340 0.349179370 0.512833920
0.186916340 0.349179370 0.205166610
0.979800490 0.317704400 0.666958250
0.979800490 0.317704400 0.359290930
0.035681130 0.206843580 0.794833390
0.242898110 0.238320220 0.333076600
0.090911600 0.095482180 0.666958250
0.090911600 0.095482180 0.359290930
0.520249680 0.682512700 0.512833920
0.520249680 0.682512700 0.205166610
0.313133830 0.651037740 0.666958250
0.313133830 0.651037740 0.359290930
0.369014460 0.540176910 0.794833390
0.576231450 0.571653560 0.333076600
0.631360790 0.460290480 0.512833920
0.631360790 0.460290480 0.205166610
0.424244940 0.428815520 0.666958250
0.424244940 0.428815520 0.359290930
0.480125570 0.317954690 0.794833390
0.687342560 0.349431330 0.333076600
0.909564780 0.904986890 0.333076600
0.964694120 0.793623810 0.512833920
0.964694120 0.793623810 0.205166610
0.757578270 0.762148850 0.666958250
0.757578270 0.762148850 0.359290930
0.813458910 0.651288020 0.794833390
0.020675890 0.682764670 0.333076600
0.075805230 0.571401590 0.512833920
0.075805230 0.571401590 0.205166610
0.868689380 0.539926630 0.666958250
0.868689380 0.539926630 0.359290930
0.146792240 0.984621360 0.794833390
0.409138570 0.904734920 0.512833920
0.409138570 0.904734920 0.205166610
0.202022710 0.873259960 0.666958250
0.202022710 0.873259960 0.359290930
0.257903350 0.762399130 0.794833390
0.465120330 0.793875780 0.333076600
0.646467160 0.984371070 0.666958250
0.646467160 0.984371070 0.359290930
0.702347790 0.873510240 0.794833390
0.373955150 0.177293680 0.605920190
0.373955150 0.177293680 0.298252870
0.196227710 0.053870340 0.578734530
0.196227710 0.053870340 0.271067210
0.431666190 0.066682830 0.548822060
0.431666190 0.066682830 0.241154740
0.247423270 0.056810880 0.728293080
0.247423270 0.056810880 0.420625770
0.818399600 0.288404790 0.605920190
0.818399600 0.288404790 0.298252870
0.459559570 0.155107100 0.759232540
0.459559570 0.155107100 0.451565220
0.584237700 0.276460010 0.573993940
0.584237700 0.276460010 0.266326620
0.636195380 0.279596820 0.733814120
0.636195380 0.279596820 0.426146810
0.640672150 0.164981460 0.578734530
0.640672150 0.164981460 0.271067210
0.514327840 0.044352980 0.703765050
0.514327840 0.044352980 0.396097740
0.876110640 0.177793940 0.548822060
0.876110640 0.177793940 0.241154740
0.929510710 0.066182570 0.605920190
0.929510710 0.066182570 0.298252870
0.695348810 0.054237790 0.573993940
0.695348810 0.054237790 0.266326620
0.691867720 0.167921990 0.728293080
0.691867720 0.167921990 0.420625770
0.747306490 0.057374600 0.733814120
0.747306490 0.057374600 0.426146810
0.847661170 0.377686320 0.703765050
0.847661170 0.377686320 0.396097740
0.209443970 0.511127270 0.548822060
0.209443970 0.511127270 0.241154740
0.262844040 0.399515900 0.605920190
0.262844040 0.399515900 0.298252870
0.904004020 0.266218210 0.759232540
0.904004020 0.266218210 0.451565220
0.028682140 0.387571130 0.573993940
0.028682140 0.387571130 0.266326620
0.025201050 0.501255320 0.728293080
0.025201050 0.501255320 0.420625770
0.080639820 0.390707930 0.733814120
0.080639820 0.390707930 0.426146810
0.085116600 0.276092570 0.578734530
0.085116600 0.276092570 0.271067210
0.958772280 0.155464090 0.703765050
0.958772280 0.155464090 0.396097740
0.320555080 0.288905050 0.548822060
0.320555080 0.288905050 0.241154740
0.015115130 0.043995990 0.759232540
0.015115130 0.043995990 0.451565220
0.139793250 0.165348900 0.573993940
0.139793250 0.165348900 0.266326620
0.136312160 0.279033100 0.728293080
0.136312160 0.279033100 0.420625770
0.191750930 0.168485710 0.733814120
0.191750930 0.168485710 0.426146810
0.596177370 0.732849240 0.605920190
0.596177370 0.732849240 0.298252870
0.237337350 0.599551540 0.759232540
0.237337350 0.599551540 0.451565220
0.418449930 0.609425900 0.578734530
0.418449930 0.609425900 0.271067210
0.292105610 0.488797430 0.703765050
0.292105610 0.488797430 0.396097740
0.653888410 0.622238380 0.548822060
0.653888410 0.622238380 0.241154740
0.707288480 0.510627010 0.605920190
0.707288480 0.510627010 0.298252870
0.348448460 0.377329320 0.759232540
0.348448460 0.377329320 0.451565220
0.473126590 0.498682240 0.573993940
0.473126590 0.498682240 0.266326620
0.469645500 0.612366440 0.728293080
0.469645500 0.612366440 0.420625770
0.525084270 0.501819040 0.733814120
0.525084270 0.501819040 0.426146810
0.529561040 0.387203680 0.578734530
0.529561040 0.387203680 0.271067210
0.403216730 0.266575210 0.703765050
0.403216730 0.266575210 0.396097740
0.764999520 0.400016160 0.548822060
0.764999520 0.400016160 0.241154740
0.580756610 0.390144210 0.728293080
0.580756610 0.390144210 0.420625770
0.987221750 0.955571720 0.548822060
0.987221750 0.955571720 0.241154740
0.040621820 0.843960350 0.605920190
0.040621820 0.843960350 0.298252870
0.681781800 0.710662650 0.759232540
0.681781800 0.710662650 0.451565220
0.806459920 0.832015570 0.573993940
0.806459920 0.832015570 0.266326620
0.858417600 0.835152380 0.733814120
0.858417600 0.835152380 0.426146810
0.862894370 0.720537010 0.578734530
0.862894370 0.720537010 0.271067210
0.736550060 0.599908540 0.703765050
0.736550060 0.599908540 0.396097740
0.098332860 0.733349500 0.548822060
0.098332860 0.733349500 0.241154740
0.151732930 0.621738120 0.605920190
0.151732930 0.621738120 0.298252870
0.792892910 0.488440430 0.759232540
0.792892910 0.488440430 0.451565220
0.917571030 0.609793350 0.573993940
0.917571030 0.609793350 0.266326620
0.914089940 0.723477550 0.728293080
0.914089940 0.723477550 0.420625770
0.969528710 0.612930160 0.733814120
0.969528710 0.612930160 0.426146810
0.974005480 0.498314790 0.578734530
0.974005480 0.498314790 0.271067210
0.069883390 0.933241870 0.703765050
0.069883390 0.933241870 0.396097740
0.485066260 0.955071460 0.605920190
0.485066260 0.955071460 0.298252870
0.126226240 0.821773760 0.759232540
0.126226240 0.821773760 0.451565220
0.250904370 0.943126680 0.573993940
0.250904370 0.943126680 0.266326620
0.302862050 0.946263490 0.733814120
0.302862050 0.946263490 0.426146810
0.307338820 0.831648120 0.578734530
0.307338820 0.831648120 0.271067210
0.180994500 0.711019650 0.703765050
0.180994500 0.711019650 0.396097740
0.542777300 0.844460610 0.548822060
0.542777300 0.844460610 0.241154740
0.362015480 0.720904460 0.573993940
0.362015480 0.720904460 0.266326620
0.358534390 0.834588660 0.728293080
0.358534390 0.834588660 0.420625770
0.413973160 0.724041270 0.733814120
0.413973160 0.724041270 0.426146810
0.570670690 0.932884880 0.759232540
0.570670690 0.932884880 0.451565220
0.751783260 0.942759230 0.578734530
0.751783260 0.942759230 0.271067210
0.625438950 0.822130760 0.703765050
0.625438950 0.822130760 0.396097740
0.802978830 0.945699770 0.728293080
0.802978830 0.945699770 0.420625770
0.472357730 0.082926810 0.912821860
0.164005910 0.007982280 0.912821860
0.261049570 0.108721370 0.087178140
0.472357730 0.082926810 0.087178140
0.164005910 0.007982280 0.087178140
0.261049570 0.108721370 0.912821860
0.624685930 0.017812280 0.087178140
0.624685930 0.017812280 0.912821860
0.284404980 0.254915000 0.087178140
0.381448640 0.355654080 0.912821860
0.284404980 0.254915000 0.912821860
0.381448640 0.355654080 0.087178140
0.648041340 0.164005910 0.087178140
0.745085000 0.264744990 0.912821860
0.436733180 0.189800470 0.912821860
0.533776840 0.290539550 0.087178140
0.648041340 0.164005910 0.912821860
0.745085000 0.264744990 0.087178140
0.436733180 0.189800470 0.087178140
0.533776840 0.290539550 0.912821860
0.011677700 0.073096810 0.087178140
0.108721370 0.173835900 0.912821860
0.800369540 0.098891370 0.912821860
0.897413210 0.199630460 0.087178140
0.011677700 0.073096810 0.912821860
0.108721370 0.173835900 0.087178140
0.800369540 0.098891370 0.087178140
0.897413210 0.199630460 0.912821860
0.557132250 0.436733180 0.087178140
0.654175910 0.537472260 0.912821860
0.557132250 0.436733180 0.912821860
0.654175910 0.537472260 0.087178140
0.920768610 0.345824090 0.087178140
0.017812280 0.446563170 0.912821860
0.709460450 0.371618650 0.912821860
0.806504120 0.472357730 0.087178140
0.920768610 0.345824090 0.912821860
0.017812280 0.446563170 0.087178140
0.709460450 0.371618650 0.087178140
0.806504120 0.472357730 0.912821860
0.073096810 0.280709560 0.912821860
0.170140480 0.381448640 0.087178140
0.073096810 0.280709560 0.087178140
0.170140480 0.381448640 0.912821860
0.829859520 0.618551360 0.087178140
0.926903190 0.719290440 0.912821860
0.829859520 0.618551360 0.912821860
0.926903190 0.719290440 0.087178140
0.193495880 0.527642270 0.087178140
0.290539550 0.628381350 0.912821860
0.982187720 0.553436830 0.912821860
0.079231390 0.654175910 0.087178140
0.193495880 0.527642270 0.912821860
0.290539550 0.628381350 0.087178140
0.982187720 0.553436830 0.087178140
0.079231390 0.654175910 0.912821860
0.345824090 0.462527740 0.912821860
0.442867750 0.563266820 0.087178140
0.345824090 0.462527740 0.087178140
0.442867750 0.563266820 0.912821860
0.102586790 0.800369540 0.087178140
0.199630460 0.901108630 0.912821860
0.891278630 0.826164100 0.912821860
0.988322300 0.926903190 0.087178140
0.102586790 0.800369540 0.912821860
0.199630460 0.901108630 0.087178140
0.891278630 0.826164100 0.087178140
0.988322300 0.926903190 0.912821860
0.466223160 0.709460450 0.087178140
0.563266820 0.810199530 0.912821860
0.254915000 0.735255010 0.912821860
0.351958660 0.835994090 0.087178140
0.466223160 0.709460450 0.912821860
0.563266820 0.810199530 0.087178140
0.254915000 0.735255010 0.087178140
0.351958660 0.835994090 0.912821860
0.618551360 0.644345920 0.912821860
0.715595020 0.745085000 0.087178140
0.618551360 0.644345920 0.087178140
0.715595020 0.745085000 0.912821860
0.375314070 0.982187720 0.087178140
0.375314070 0.982187720 0.912821860
0.738950430 0.891278630 0.087178140
0.835994090 0.992017720 0.912821860
0.527642270 0.917073190 0.912821860
0.738950430 0.891278630 0.912821860
0.835994090 0.992017720 0.087178140
0.527642270 0.917073190 0.087178140
0.354009220 0.016098000 0.640743910
0.591236680 0.095732470 0.487166080
0.798453670 0.127209110 0.640743910
0.924570020 0.429065800 0.487166080
0.131787000 0.460542440 0.640743910
0.035681130 0.206843580 0.487166080
0.242898110 0.238320220 0.640743910
0.369014460 0.540176910 0.487166080
0.576231450 0.571653560 0.640743910
0.480125570 0.317954690 0.487166080
0.687342560 0.349431330 0.640743910
0.909564780 0.904986890 0.640743910
0.813458910 0.651288020 0.487166080
0.020675890 0.682764670 0.640743910
0.146792240 0.984621360 0.487166080
0.257903350 0.762399130 0.487166080
0.465120330 0.793875780 0.640743910
0.702347790 0.873510240 0.487166080
0.136363640 0.090909090 0.912821860
0.136363640 0.090909090 0.087178140
0.454545450 0.136363640 0.087178140
0.409090910 0.272727270 0.912821860
0.454545450 0.136363640 0.912821860
0.409090910 0.272727270 0.087178140
0.818181820 0.045454550 0.087178140
0.772727270 0.181818180 0.912821860
0.818181820 0.045454550 0.912821860
0.772727270 0.181818180 0.087178140
0.727272730 0.318181820 0.087178140
0.681818180 0.454545450 0.912821860
0.727272730 0.318181820 0.912821860
0.681818180 0.454545450 0.087178140
0.090909090 0.227272730 0.087178140
0.045454550 0.363636360 0.912821860
0.090909090 0.227272730 0.912821860
0.045454550 0.363636360 0.087178140
0.636363640 0.590909090 0.087178140
0.636363640 0.590909090 0.912821860
0.000000000 0.500000000 0.087178140
0.954545450 0.636363640 0.912821860
0.000000000 0.500000000 0.912821860
0.954545450 0.636363640 0.087178140
0.363636360 0.409090910 0.087178140
0.318181820 0.545454550 0.912821860
0.363636360 0.409090910 0.912821860
0.318181820 0.545454550 0.087178140
0.909090910 0.772727270 0.087178140
0.909090910 0.772727270 0.912821860
0.272727270 0.681818180 0.087178140
0.227272730 0.818181820 0.912821860
0.272727270 0.681818180 0.912821860
0.227272730 0.818181820 0.087178140
0.590909090 0.727272730 0.912821860
0.590909090 0.727272730 0.087178140
0.181818180 0.954545450 0.087178140
0.181818180 0.954545450 0.912821860
0.545454550 0.863636360 0.087178140
0.500000000 0.000000000 0.912821860
0.545454550 0.863636360 0.912821860
0.500000000 0.000000000 0.087178140
0.863636360 0.909090910 0.912821860
0.863636360 0.909090910 0.087178140
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.047629481 0.007168508 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.044468302 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.058994234 0.000000000 0.000000000 1.000000000
Length of vectors
0.048165911 0.044468302 0.058994234
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 2 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.047629 0.007169 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 1650
number of dos NEDOS = 301 number of ions NIONS = 348
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 508032
max r-space proj IRMAX = 2229 max aug-charges IRDMAX= 7234
dimension x,y,z NGX = 54 NGY = 112 NGZ = 84
dimension x,y,z NGXF= 108 NGYF= 224 NGZF= 168
support grid NGXF= 108 NGYF= 224 NGZF= 168
ions per type = 54 232 18 44
NGX,Y,Z is equivalent to a cutoff of 8.55, 8.19, 8.24 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.10, 16.38, 16.48 a.u.
SYSTEM = Energy of formation for Interfaces: (Zr3
POSCAR = Energy of formation for Interfaces: (Zr3
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. 17.12 37.09 27.64*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; 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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 11 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= -0.252E-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 = 91.22 16.00178.49 47.88
Ionic Valenz
ZVAL = 12.00 6.00 10.00 12.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.73 1.44 1.45
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 2748.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.15E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.50 77.60
Fermi-wavevector in a.u.,A,eV,Ry = 1.444339 2.729404 28.383309 2.086114
Thomas-Fermi vector in A = 2.562645
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 276
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 : 4001.60
direct lattice vectors reciprocal lattice vectors
10.497700000 0.000000000 0.000000000 0.095258961 0.014337016 0.000000000
-3.384561240 22.487928380 0.000000000 0.000000000 0.044468302 0.000000000
0.000000000 0.000000000 16.950809240 0.000000000 0.000000000 0.058994234
length of vectors
10.497700000 22.741200004 16.950809240 0.096331821 0.044468302 0.058994234
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.04762948 0.00716851 0.00000000 0.500
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.50000000 0.00000000 0.00000000 0.500
position of ions in fractional coordinates (direct lattice)
0.29802745 0.12695714 0.51283392
0.29802745 0.12695714 0.20516661
0.35400922 0.01609800 0.33307660
0.74247190 0.23806825 0.51283392
0.74247190 0.23806825 0.20516661
0.53535605 0.20659329 0.66695825
0.53535605 0.20659329 0.35929093
0.59123668 0.09573247 0.79483339
0.79845367 0.12720911 0.33307660
0.85358301 0.01584603 0.51283392
0.85358301 0.01584603 0.20516661
0.92457002 0.42906580 0.79483339
0.13178700 0.46054244 0.33307660
0.18691634 0.34917937 0.51283392
0.18691634 0.34917937 0.20516661
0.97980049 0.31770440 0.66695825
0.97980049 0.31770440 0.35929093
0.03568113 0.20684358 0.79483339
0.24289811 0.23832022 0.33307660
0.09091160 0.09548218 0.66695825
0.09091160 0.09548218 0.35929093
0.52024968 0.68251270 0.51283392
0.52024968 0.68251270 0.20516661
0.31313383 0.65103774 0.66695825
0.31313383 0.65103774 0.35929093
0.36901446 0.54017691 0.79483339
0.57623145 0.57165356 0.33307660
0.63136079 0.46029048 0.51283392
0.63136079 0.46029048 0.20516661
0.42424494 0.42881552 0.66695825
0.42424494 0.42881552 0.35929093
0.48012557 0.31795469 0.79483339
0.68734256 0.34943133 0.33307660
0.90956478 0.90498689 0.33307660
0.96469412 0.79362381 0.51283392
0.96469412 0.79362381 0.20516661
0.75757827 0.76214885 0.66695825
0.75757827 0.76214885 0.35929093
0.81345891 0.65128802 0.79483339
0.02067589 0.68276467 0.33307660
0.07580523 0.57140159 0.51283392
0.07580523 0.57140159 0.20516661
0.86868938 0.53992663 0.66695825
0.86868938 0.53992663 0.35929093
0.14679224 0.98462136 0.79483339
0.40913857 0.90473492 0.51283392
0.40913857 0.90473492 0.20516661
0.20202271 0.87325996 0.66695825
0.20202271 0.87325996 0.35929093
0.25790335 0.76239913 0.79483339
0.46512033 0.79387578 0.33307660
0.64646716 0.98437107 0.66695825
0.64646716 0.98437107 0.35929093
0.70234779 0.87351024 0.79483339
0.37395515 0.17729368 0.60592019
0.37395515 0.17729368 0.29825287
0.19622771 0.05387034 0.57873453
0.19622771 0.05387034 0.27106721
0.43166619 0.06668283 0.54882206
0.43166619 0.06668283 0.24115474
0.24742327 0.05681088 0.72829308
0.24742327 0.05681088 0.42062577
0.81839960 0.28840479 0.60592019
0.81839960 0.28840479 0.29825287
0.45955957 0.15510710 0.75923254
0.45955957 0.15510710 0.45156522
0.58423770 0.27646001 0.57399394
0.58423770 0.27646001 0.26632662
0.63619538 0.27959682 0.73381412
0.63619538 0.27959682 0.42614681
0.64067215 0.16498146 0.57873453
0.64067215 0.16498146 0.27106721
0.51432784 0.04435298 0.70376505
0.51432784 0.04435298 0.39609774
0.87611064 0.17779394 0.54882206
0.87611064 0.17779394 0.24115474
0.92951071 0.06618257 0.60592019
0.92951071 0.06618257 0.29825287
0.69534881 0.05423779 0.57399394
0.69534881 0.05423779 0.26632662
0.69186772 0.16792199 0.72829308
0.69186772 0.16792199 0.42062577
0.74730649 0.05737460 0.73381412
0.74730649 0.05737460 0.42614681
0.84766117 0.37768632 0.70376505
0.84766117 0.37768632 0.39609774
0.20944397 0.51112727 0.54882206
0.20944397 0.51112727 0.24115474
0.26284404 0.39951590 0.60592019
0.26284404 0.39951590 0.29825287
0.90400402 0.26621821 0.75923254
0.90400402 0.26621821 0.45156522
0.02868214 0.38757113 0.57399394
0.02868214 0.38757113 0.26632662
0.02520105 0.50125532 0.72829308
0.02520105 0.50125532 0.42062577
0.08063982 0.39070793 0.73381412
0.08063982 0.39070793 0.42614681
0.08511660 0.27609257 0.57873453
0.08511660 0.27609257 0.27106721
0.95877228 0.15546409 0.70376505
0.95877228 0.15546409 0.39609774
0.32055508 0.28890505 0.54882206
0.32055508 0.28890505 0.24115474
0.01511513 0.04399599 0.75923254
0.01511513 0.04399599 0.45156522
0.13979325 0.16534890 0.57399394
0.13979325 0.16534890 0.26632662
0.13631216 0.27903310 0.72829308
0.13631216 0.27903310 0.42062577
0.19175093 0.16848571 0.73381412
0.19175093 0.16848571 0.42614681
0.59617737 0.73284924 0.60592019
0.59617737 0.73284924 0.29825287
0.23733735 0.59955154 0.75923254
0.23733735 0.59955154 0.45156522
0.41844993 0.60942590 0.57873453
0.41844993 0.60942590 0.27106721
0.29210561 0.48879743 0.70376505
0.29210561 0.48879743 0.39609774
0.65388841 0.62223838 0.54882206
0.65388841 0.62223838 0.24115474
0.70728848 0.51062701 0.60592019
0.70728848 0.51062701 0.29825287
0.34844846 0.37732932 0.75923254
0.34844846 0.37732932 0.45156522
0.47312659 0.49868224 0.57399394
0.47312659 0.49868224 0.26632662
0.46964550 0.61236644 0.72829308
0.46964550 0.61236644 0.42062577
0.52508427 0.50181904 0.73381412
0.52508427 0.50181904 0.42614681
0.52956104 0.38720368 0.57873453
0.52956104 0.38720368 0.27106721
0.40321673 0.26657521 0.70376505
0.40321673 0.26657521 0.39609774
0.76499952 0.40001616 0.54882206
0.76499952 0.40001616 0.24115474
0.58075661 0.39014421 0.72829308
0.58075661 0.39014421 0.42062577
0.98722175 0.95557172 0.54882206
0.98722175 0.95557172 0.24115474
0.04062182 0.84396035 0.60592019
0.04062182 0.84396035 0.29825287
0.68178180 0.71066265 0.75923254
0.68178180 0.71066265 0.45156522
0.80645992 0.83201557 0.57399394
0.80645992 0.83201557 0.26632662
0.85841760 0.83515238 0.73381412
0.85841760 0.83515238 0.42614681
0.86289437 0.72053701 0.57873453
0.86289437 0.72053701 0.27106721
0.73655006 0.59990854 0.70376505
0.73655006 0.59990854 0.39609774
0.09833286 0.73334950 0.54882206
0.09833286 0.73334950 0.24115474
0.15173293 0.62173812 0.60592019
0.15173293 0.62173812 0.29825287
0.79289291 0.48844043 0.75923254
0.79289291 0.48844043 0.45156522
0.91757103 0.60979335 0.57399394
0.91757103 0.60979335 0.26632662
0.91408994 0.72347755 0.72829308
0.91408994 0.72347755 0.42062577
0.96952871 0.61293016 0.73381412
0.96952871 0.61293016 0.42614681
0.97400548 0.49831479 0.57873453
0.97400548 0.49831479 0.27106721
0.06988339 0.93324187 0.70376505
0.06988339 0.93324187 0.39609774
0.48506626 0.95507146 0.60592019
0.48506626 0.95507146 0.29825287
0.12622624 0.82177376 0.75923254
0.12622624 0.82177376 0.45156522
0.25090437 0.94312668 0.57399394
0.25090437 0.94312668 0.26632662
0.30286205 0.94626349 0.73381412
0.30286205 0.94626349 0.42614681
0.30733882 0.83164812 0.57873453
0.30733882 0.83164812 0.27106721
0.18099450 0.71101965 0.70376505
0.18099450 0.71101965 0.39609774
0.54277730 0.84446061 0.54882206
0.54277730 0.84446061 0.24115474
0.36201548 0.72090446 0.57399394
0.36201548 0.72090446 0.26632662
0.35853439 0.83458866 0.72829308
0.35853439 0.83458866 0.42062577
0.41397316 0.72404127 0.73381412
0.41397316 0.72404127 0.42614681
0.57067069 0.93288488 0.75923254
0.57067069 0.93288488 0.45156522
0.75178326 0.94275923 0.57873453
0.75178326 0.94275923 0.27106721
0.62543895 0.82213076 0.70376505
0.62543895 0.82213076 0.39609774
0.80297883 0.94569977 0.72829308
0.80297883 0.94569977 0.42062577
0.47235773 0.08292681 0.91282186
0.16400591 0.00798228 0.91282186
0.26104957 0.10872137 0.08717814
0.47235773 0.08292681 0.08717814
0.16400591 0.00798228 0.08717814
0.26104957 0.10872137 0.91282186
0.62468593 0.01781228 0.08717814
0.62468593 0.01781228 0.91282186
0.28440498 0.25491500 0.08717814
0.38144864 0.35565408 0.91282186
0.28440498 0.25491500 0.91282186
0.38144864 0.35565408 0.08717814
0.64804134 0.16400591 0.08717814
0.74508500 0.26474499 0.91282186
0.43673318 0.18980047 0.91282186
0.53377684 0.29053955 0.08717814
0.64804134 0.16400591 0.91282186
0.74508500 0.26474499 0.08717814
0.43673318 0.18980047 0.08717814
0.53377684 0.29053955 0.91282186
0.01167770 0.07309681 0.08717814
0.10872137 0.17383590 0.91282186
0.80036954 0.09889137 0.91282186
0.89741321 0.19963046 0.08717814
0.01167770 0.07309681 0.91282186
0.10872137 0.17383590 0.08717814
0.80036954 0.09889137 0.08717814
0.89741321 0.19963046 0.91282186
0.55713225 0.43673318 0.08717814
0.65417591 0.53747226 0.91282186
0.55713225 0.43673318 0.91282186
0.65417591 0.53747226 0.08717814
0.92076861 0.34582409 0.08717814
0.01781228 0.44656317 0.91282186
0.70946045 0.37161865 0.91282186
0.80650412 0.47235773 0.08717814
0.92076861 0.34582409 0.91282186
0.01781228 0.44656317 0.08717814
0.70946045 0.37161865 0.08717814
0.80650412 0.47235773 0.91282186
0.07309681 0.28070956 0.91282186
0.17014048 0.38144864 0.08717814
0.07309681 0.28070956 0.08717814
0.17014048 0.38144864 0.91282186
0.82985952 0.61855136 0.08717814
0.92690319 0.71929044 0.91282186
0.82985952 0.61855136 0.91282186
0.92690319 0.71929044 0.08717814
0.19349588 0.52764227 0.08717814
0.29053955 0.62838135 0.91282186
0.98218772 0.55343683 0.91282186
0.07923139 0.65417591 0.08717814
0.19349588 0.52764227 0.91282186
0.29053955 0.62838135 0.08717814
0.98218772 0.55343683 0.08717814
0.07923139 0.65417591 0.91282186
0.34582409 0.46252774 0.91282186
0.44286775 0.56326682 0.08717814
0.34582409 0.46252774 0.08717814
0.44286775 0.56326682 0.91282186
0.10258679 0.80036954 0.08717814
0.19963046 0.90110863 0.91282186
0.89127863 0.82616410 0.91282186
0.98832230 0.92690319 0.08717814
0.10258679 0.80036954 0.91282186
0.19963046 0.90110863 0.08717814
0.89127863 0.82616410 0.08717814
0.98832230 0.92690319 0.91282186
0.46622316 0.70946045 0.08717814
0.56326682 0.81019953 0.91282186
0.25491500 0.73525501 0.91282186
0.35195866 0.83599409 0.08717814
0.46622316 0.70946045 0.91282186
0.56326682 0.81019953 0.08717814
0.25491500 0.73525501 0.08717814
0.35195866 0.83599409 0.91282186
0.61855136 0.64434592 0.91282186
0.71559502 0.74508500 0.08717814
0.61855136 0.64434592 0.08717814
0.71559502 0.74508500 0.91282186
0.37531407 0.98218772 0.08717814
0.37531407 0.98218772 0.91282186
0.73895043 0.89127863 0.08717814
0.83599409 0.99201772 0.91282186
0.52764227 0.91707319 0.91282186
0.73895043 0.89127863 0.91282186
0.83599409 0.99201772 0.08717814
0.52764227 0.91707319 0.08717814
0.35400922 0.01609800 0.64074391
0.59123668 0.09573247 0.48716608
0.79845367 0.12720911 0.64074391
0.92457002 0.42906580 0.48716608
0.13178700 0.46054244 0.64074391
0.03568113 0.20684358 0.48716608
0.24289811 0.23832022 0.64074391
0.36901446 0.54017691 0.48716608
0.57623145 0.57165356 0.64074391
0.48012557 0.31795469 0.48716608
0.68734256 0.34943133 0.64074391
0.90956478 0.90498689 0.64074391
0.81345891 0.65128802 0.48716608
0.02067589 0.68276467 0.64074391
0.14679224 0.98462136 0.48716608
0.25790335 0.76239913 0.48716608
0.46512033 0.79387578 0.64074391
0.70234779 0.87351024 0.48716608
0.13636364 0.09090909 0.91282186
0.13636364 0.09090909 0.08717814
0.45454545 0.13636364 0.08717814
0.40909091 0.27272727 0.91282186
0.45454545 0.13636364 0.91282186
0.40909091 0.27272727 0.08717814
0.81818182 0.04545455 0.08717814
0.77272727 0.18181818 0.91282186
0.81818182 0.04545455 0.91282186
0.77272727 0.18181818 0.08717814
0.72727273 0.31818182 0.08717814
0.68181818 0.45454545 0.91282186
0.72727273 0.31818182 0.91282186
0.68181818 0.45454545 0.08717814
0.09090909 0.22727273 0.08717814
0.04545455 0.36363636 0.91282186
0.09090909 0.22727273 0.91282186
0.04545455 0.36363636 0.08717814
0.63636364 0.59090909 0.08717814
0.63636364 0.59090909 0.91282186
0.00000000 0.50000000 0.08717814
0.95454545 0.63636364 0.91282186
0.00000000 0.50000000 0.91282186
0.95454545 0.63636364 0.08717814
0.36363636 0.40909091 0.08717814
0.31818182 0.54545455 0.91282186
0.36363636 0.40909091 0.91282186
0.31818182 0.54545455 0.08717814
0.90909091 0.77272727 0.08717814
0.90909091 0.77272727 0.91282186
0.27272727 0.68181818 0.08717814
0.22727273 0.81818182 0.91282186
0.27272727 0.68181818 0.91282186
0.22727273 0.81818182 0.08717814
0.59090909 0.72727273 0.91282186
0.59090909 0.72727273 0.08717814
0.18181818 0.95454545 0.08717814
0.18181818 0.95454545 0.91282186
0.54545455 0.86363636 0.08717814
0.50000000 0.00000000 0.91282186
0.54545455 0.86363636 0.91282186
0.50000000 0.00000000 0.08717814
0.86363636 0.90909091 0.91282186
0.86363636 0.90909091 0.08717814
position of ions in cartesian coordinates (Angst):
2.69890855 2.85500307 8.69294995
2.69890855 2.85500307 3.47774007
3.66179792 0.36201067 5.64591791
6.98849069 5.35366176 8.69294995
6.98849069 5.35366176 3.47774007
4.92077956 4.64585511 11.30548207
4.92077956 4.64585511 6.09027202
5.88261289 2.15282493 13.47306917
7.95138007 2.86066935 5.64591791
8.90702651 0.35634439 8.69294995
8.90702651 0.35634439 3.47774007
8.25365922 9.64880098 13.47306917
-0.17527370 10.35664541 5.64591791
0.78037270 7.85232066 8.69294995
0.78037270 7.85232066 3.47774007
9.21036161 7.14451379 11.30548207
9.21036161 7.14451379 6.09027202
-0.32550497 4.65148361 13.47306917
1.74326211 5.35932804 5.64591791
0.63119742 2.14719643 11.30548207
0.63119742 2.14719643 6.09027202
3.15141904 15.34829672 8.69294995
3.15141904 15.34829672 3.47774007
1.08370791 14.64049007 11.30548207
1.08370791 14.64049007 6.09027202
2.04554126 12.14745966 13.47306917
4.11430841 12.85530432 5.64591791
5.06995485 10.35097935 8.69294995
5.06995485 10.35097935 3.47774007
3.00224372 9.64317270 11.30548207
3.00224372 9.64317270 6.09027202
3.96407708 7.15014230 13.47306917
6.03284426 7.85798672 5.64591791
6.48535464 20.35128037 5.64591791
7.44100108 17.84695540 8.69294995
7.44100108 17.84695540 3.47774007
5.37328995 17.13914875 11.30548207
5.37328995 17.13914875 6.09027202
6.33512341 14.64611835 13.47306917
-2.09380955 15.35396300 5.64591791
-1.13816311 12.84963803 8.69294995
-1.13816311 12.84963803 3.47774007
7.29182576 12.14183139 11.30548207
7.29182576 12.14183139 6.09027202
-1.79153039 22.14209463 13.47306917
1.23288322 20.34561408 8.69294995
1.23288322 20.34561408 3.47774007
-0.83482801 19.63780744 11.30548207
-0.83482801 19.63780744 6.09027202
0.12700545 17.14477703 13.47306917
2.19577249 17.85262168 5.64591791
3.45475414 22.13646612 11.30548207
3.45475414 22.13646612 6.09027202
4.41658749 19.64343572 13.47306917
3.32560766 3.98696758 10.27083756
3.32560766 3.98696758 5.05562750
1.87761217 1.21143235 9.81001862
1.87761217 1.21143235 4.59480857
4.30581004 1.49955871 9.30297805
4.30581004 1.49955871 4.08776800
2.40509536 1.27755900 12.34515707
2.40509536 1.27755900 7.12994719
7.61518981 6.48562626 10.27083756
7.61518981 6.48562626 5.05562750
4.29934902 3.48803736 12.86960595
4.29934902 3.48803736 7.65439590
5.19745627 6.21701290 9.72966178
5.19745627 6.21701290 4.51445173
5.73227568 6.28755326 12.43874317
5.73227568 6.28755326 7.22353328
6.16719417 3.71009126 9.81001862
6.16719417 3.71009126 4.59480857
5.24914399 0.99740664 11.92938711
5.24914399 0.99740664 6.71417723
8.59539219 3.99821739 9.30297805
8.59539219 3.99821739 4.08776800
9.53372562 1.48830889 10.27083756
9.53372562 1.48830889 5.05562750
7.11599208 1.21969554 9.72966178
7.11599208 1.21969554 4.51445173
6.69467751 3.77621768 12.34515707
6.69467751 3.77621768 7.12994719
7.65081149 1.29023590 12.43874317
7.65081149 1.29023590 7.22353328
7.62019018 8.49338291 11.92938711
7.62019018 8.49338291 6.71417723
0.46873842 11.49419344 9.30297805
0.46873842 11.49419344 4.08776800
1.40707185 8.98428495 10.27083756
1.40707185 8.98428495 5.05562750
8.58893117 5.98669604 12.86960595
8.58893117 5.98669604 7.65439590
-1.01066172 8.71567181 9.72966178
-1.01066172 8.71567181 4.51445173
-1.43197626 11.27219374 12.34515707
-1.43197626 11.27219374 7.12994719
-0.47584228 8.78621195 12.43874317
-0.47584228 8.78621195 7.22353328
-0.04092368 6.20874994 9.81001862
-0.04092368 6.20874994 4.59480857
9.53872603 3.49606532 11.92938711
9.53872603 3.49606532 6.71417723
2.38727423 6.49687607 9.30297805
2.38727423 6.49687607 4.08776800
0.00976698 0.98937867 12.86960595
0.00976698 0.98937867 7.65439590
0.90787412 3.71835422 9.72966178
0.90787412 3.71835422 4.51445173
0.48655955 6.27487637 12.34515707
0.48655955 6.27487637 7.12994719
1.44269353 3.78889458 12.43874317
1.44269353 3.78889458 7.22353328
3.77811804 16.48026122 10.27083756
3.77811804 16.48026122 5.05562750
0.46227740 13.48267209 12.86960595
0.46227740 13.48267209 7.65439590
2.33012255 13.70472599 9.81001862
2.33012255 13.70472599 4.59480857
1.41207223 10.99204160 11.92938711
1.41207223 10.99204160 6.71417723
4.75832046 13.99285212 9.30297805
4.75832046 13.99285212 4.08776800
5.69665389 11.48294363 10.27083756
5.69665389 11.48294363 5.05562750
2.38081321 8.48535472 12.86960595
2.38081321 8.48535472 7.65439590
3.27892042 11.21433050 9.72966178
3.27892042 11.21433050 4.51445173
2.85760585 13.77085265 12.34515707
2.85760585 13.77085265 7.12994719
3.81373987 11.28487063 12.43874317
3.81373987 11.28487063 7.22353328
4.24865836 8.70740862 9.81001862
4.24865836 8.70740862 4.59480857
3.33060814 5.99472423 11.92938711
3.33060814 5.99472423 6.71417723
6.67685627 8.99553476 9.30297805
6.67685627 8.99553476 4.08776800
4.77614169 8.77353505 12.34515707
4.77614169 8.77353505 7.12994719
7.12936676 21.48882840 9.30297805
7.12936676 21.48882840 4.08776800
-2.42999981 18.97891991 10.27083756
-2.42999981 18.97891991 5.05562750
4.75185954 15.98133078 12.86960595
4.75185954 15.98133078 7.65439590
5.64996665 18.71030655 9.72966178
5.64996665 18.71030655 4.51445173
6.18478606 18.78084691 12.43874317
6.18478606 18.78084691 7.22353328
6.61970459 16.20338468 9.81001862
6.61970459 16.20338468 4.59480857
5.70165437 13.49070028 11.92938711
5.70165437 13.49070028 6.71417723
-1.44979743 16.49151103 9.30297805
-1.44979743 16.49151103 4.08776800
-0.51146396 13.98160231 10.27083756
-0.51146396 13.98160231 5.05562750
6.67039535 10.98401341 12.86960595
6.67039535 10.98401341 7.65439590
7.56850246 13.71298918 9.72966178
7.56850246 13.71298918 4.51445173
7.14718789 16.26951133 12.34515707
7.14718789 16.26951133 7.12994719
8.10332188 13.78352954 12.43874317
8.10332188 13.78352954 7.22353328
8.53824040 11.20606731 9.81001862
8.53824040 11.20606731 4.59480857
-2.42499940 20.98667633 11.92938711
-2.42499940 20.98667633 6.71417723
1.85958223 21.47757859 10.27083756
1.85958223 21.47757859 5.05562750
-1.45625842 18.47998946 12.86960595
-1.45625842 18.47998946 7.65439590
-0.55815120 21.20896523 9.72966178
-0.55815120 21.20896523 4.51445173
-0.02333179 21.27950559 12.43874317
-0.02333179 21.27950559 7.22353328
0.41158674 18.70204336 9.81001862
0.41158674 18.70204336 4.59480857
-0.50646359 15.98935897 11.92938711
-0.50646359 15.98935897 6.71417723
2.83978461 18.99016972 9.30297805
2.83978461 18.99016972 4.08776800
1.36038461 16.21164787 9.72966178
1.36038461 16.21164787 4.51445173
0.93907004 18.76817001 12.34515707
0.93907004 18.76817001 7.12994719
1.89520402 16.28218822 12.43874317
1.89520402 16.28218822 7.22353328
2.83332370 20.97864837 12.86960595
2.83332370 20.97864837 7.65439590
4.70116878 21.20070204 9.81001862
4.70116878 21.20070204 4.59480857
3.78311856 18.48801765 11.92938711
3.78311856 18.48801765 6.71417723
5.22865208 21.26682870 12.34515707
5.22865208 21.26682870 7.12994719
4.67799888 1.86485216 15.47306922
1.69466833 0.17950494 15.47306922
2.37244594 2.44491838 1.47774002
4.67799888 1.86485216 1.47774002
1.69466833 0.17950494 1.47774002
2.37244594 2.44491838 15.47306922
6.49747873 0.40056128 1.47774002
6.49747873 0.40056128 15.47306922
2.12282273 5.73251026 1.47774002
2.80060037 7.99792348 15.47306922
2.12282273 5.73251026 15.47306922
2.80060037 7.99792348 1.47774002
6.24785553 3.68815316 1.47774002
6.92563317 5.95356637 15.47306922
3.94230259 4.26821938 15.47306922
4.62008023 6.53363259 1.47774002
6.24785553 3.68815316 15.47306922
6.92563317 5.95356637 1.47774002
3.94230259 4.26821938 1.47774002
4.62008023 6.53363259 15.47306922
-0.12481164 1.64379583 1.47774002
0.55296608 3.90920927 15.47306922
8.06733542 2.22386205 15.47306922
8.74511314 4.48927549 1.47774002
-0.12481164 1.64379583 15.47306922
0.55296608 3.90920927 1.47774002
8.06733542 2.22386205 1.47774002
8.74511314 4.48927549 15.47306922
4.37045703 9.82122447 1.47774002
5.04823467 12.08663769 15.47306922
4.37045703 9.82122447 15.47306922
5.04823467 12.08663769 1.47774002
8.49548983 7.77686737 1.47774002
-1.32443242 10.04228058 15.47306922
6.18993689 8.35693359 15.47306922
6.86771464 10.62234680 1.47774002
8.49548983 7.77686737 15.47306922
-1.32443242 10.04228058 1.47774002
6.18993689 8.35693359 1.47774002
6.86771464 10.62234680 15.47306922
-0.18273031 6.31257648 15.47306922
0.49504743 8.57798970 1.47774002
-0.18273031 6.31257648 1.47774002
0.49504743 8.57798970 15.47306922
6.61809133 13.90993868 1.47774002
7.29586907 16.17535190 15.47306922
6.61809133 13.90993868 15.47306922
7.29586907 16.17535190 1.47774002
0.24542412 11.86558158 1.47774002
0.92320187 14.13099479 15.47306922
8.43757118 12.44564780 15.47306922
-1.38235107 14.71106101 1.47774002
0.24542412 11.86558158 15.47306922
0.92320187 14.13099479 1.47774002
8.43757118 12.44564780 1.47774002
-1.38235107 14.71106101 15.47306922
2.06490409 10.40129069 15.47306922
2.74268173 12.66670391 1.47774002
2.06490409 10.40129069 1.47774002
2.74268173 12.66670391 15.47306922
-1.63197438 17.99865289 1.47774002
-0.95419666 20.26406633 15.47306922
6.56017268 18.57871911 15.47306922
7.23795040 20.84413255 1.47774002
-1.63197438 17.99865289 15.47306922
-0.95419666 20.26406633 1.47774002
6.56017268 18.57871911 1.47774002
7.23795040 20.84413255 15.47306922
2.49305853 15.95429579 1.47774002
3.17083617 18.21970900 15.47306922
0.18750559 16.53436201 15.47306922
0.86528323 18.79977522 1.47774002
2.49305853 15.95429579 15.47306922
3.17083617 18.21970900 1.47774002
0.18750559 16.53436201 1.47774002
0.86528323 18.79977522 15.47306922
4.31253839 14.49000490 15.47306922
4.99031603 16.75541812 1.47774002
4.31253839 14.49000490 1.47774002
4.99031603 16.75541812 15.47306922
0.61566003 22.08736710 1.47774002
0.61566003 22.08736710 15.47306922
4.74069282 20.04301000 1.47774002
5.41847043 22.30842344 15.47306922
2.43513988 20.62307622 15.47306922
4.74069282 20.04301000 15.47306922
5.41847043 22.30842344 1.47774002
2.43513988 20.62307622 1.47774002
3.66179792 0.36201067 10.86112779
5.88261289 2.15282493 8.25785929
7.95138007 2.86066935 10.86112779
8.25365922 9.64880098 8.25785929
-0.17527370 10.35664541 10.86112779
-0.32550497 4.65148361 8.25785929
1.74326211 5.35932804 10.86112779
2.04554126 12.14745966 8.25785929
4.11430841 12.85530432 10.86112779
3.96407708 7.15014230 8.25785929
6.03284426 7.85798672 10.86112779
6.48535464 20.35128037 10.86112779
6.33512341 14.64611835 8.25785929
-2.09380955 15.35396300 10.86112779
-1.79153039 22.14209463 8.25785929
0.12700545 17.14477703 8.25785929
2.19577249 17.85262168 10.86112779
4.41658749 19.64343572 8.25785929
1.12381720 2.04435711 15.47306922
1.12381720 2.04435711 1.47774002
4.31015068 3.06653577 1.47774002
3.37145150 6.13307132 15.47306922
4.31015068 3.06653577 15.47306922
3.37145150 6.13307132 1.47774002
8.43518358 1.02217866 1.47774002
7.49648430 4.08871421 15.47306922
8.43518358 1.02217866 15.47306922
7.49648430 4.08871421 1.47774002
6.55778508 7.15524998 1.47774002
5.61908580 10.22178553 15.47306922
6.55778508 7.15524998 15.47306922
5.61908580 10.22178553 1.47774002
0.18511788 5.11089287 1.47774002
-0.75358130 8.17742842 15.47306922
0.18511788 5.11089287 15.47306922
-0.75358130 8.17742842 1.47774002
4.68038658 13.28832130 1.47774002
4.68038658 13.28832130 15.47306922
-1.69228062 11.24396419 1.47774002
7.86672006 14.31049996 15.47306922
-1.69228062 11.24396419 15.47306922
7.86672006 14.31049996 1.47774002
2.43275218 9.19960708 1.47774002
1.49405296 12.26614285 15.47306922
2.43275218 9.19960708 15.47306922
1.49405296 12.26614285 1.47774002
6.92802088 17.37703551 1.47774002
6.92802088 17.37703551 15.47306922
0.55535368 15.33267840 1.47774002
-0.38334554 18.39921417 15.47306922
0.55535368 15.33267840 15.47306922
-0.38334554 18.39921417 1.47774002
3.74168726 16.35485706 15.47306922
3.74168726 16.35485706 1.47774002
-1.32204482 21.46574972 1.47774002
-1.32204482 21.46574972 15.47306922
2.80298808 19.42139261 1.47774002
5.24885000 0.00000000 15.47306922
2.80298808 19.42139261 15.47306922
5.24885000 0.00000000 1.47774002
5.98932156 20.44357127 15.47306922
5.98932156 20.44357127 1.47774002
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 72661
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 72676
maximum and minimum number of plane-waves per node : 72676 72661
maximum number of plane-waves: 72676
maximum index in each direction:
IXMAX= 17 IYMAX= 37 IZMAX= 27
IXMIN= -17 IYMIN= -37 IZMIN= -27
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 150 to avoid them
WARNING: aliasing errors must be expected set NGZ to 112 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 1618331. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 67465. kBytes
fftplans : 48023. kBytes
grid : 118867. kBytes
one-center: 5412. kBytes
wavefun : 1348564. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 75 NGZ = 55
(NGX =108 NGY =224 NGZ =168)
gives a total of 144375 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 2748.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2129
Maximum index for augmentation-charges 2290 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.112
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 6636
total energy-change (2. order) : 0.3430638E+05 (-0.1248643E+06)
number of electron 2748.0000000 magnetization
augmentation part 2748.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12639.87351200
Ewald energy TEWEN = -176416.13420851
-Hartree energ DENC = -75436.07877784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12417.36533510
PAW double counting = 202085.39514190 -200389.56357381
entropy T*S EENTRO = 0.03248314
eigenvalues EBANDS = 4401.03785546
atomic energy EATOM = 255004.45421812
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 34306.38198557 eV
energy without entropy = 34306.34950243 energy(sigma->0) = 34306.37115786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 7023
total energy-change (2. order) :-0.3152255E+05 (-0.2950852E+05)
number of electron 2748.0000000 magnetization
augmentation part 2748.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12639.87351200
Ewald energy TEWEN = -176416.13420851
-Hartree energ DENC = -75436.07877784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12417.36533510
PAW double counting = 202085.39514190 -200389.56357381
entropy T*S EENTRO = 0.01064822
eigenvalues EBANDS = -27121.49180625
atomic energy EATOM = 255004.45421812
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2783.83048893 eV
energy without entropy = 2783.81984071 energy(sigma->0) = 2783.82693952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 7641
total energy-change (2. order) :-0.5100985E+04 (-0.4945272E+04)
number of electron 2748.0000000 magnetization
augmentation part 2748.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12639.87351200
Ewald energy TEWEN = -176416.13420851
-Hartree energ DENC = -75436.07877784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12417.36533510
PAW double counting = 202085.39514190 -200389.56357381
entropy T*S EENTRO = 0.04662770
eigenvalues EBANDS = -32222.51232767
atomic energy EATOM = 255004.45421812
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2317.15405300 eV
energy without entropy = -2317.20068070 energy(sigma->0) = -2317.16959557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 10329
total energy-change (2. order) :-0.5426708E+03 (-0.5393409E+03)
number of electron 2748.0000000 magnetization
augmentation part 2748.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12639.87351200
Ewald energy TEWEN = -176416.13420851
-Hartree energ DENC = -75436.07877784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12417.36533510
PAW double counting = 202085.39514190 -200389.56357381
entropy T*S EENTRO = 0.04754079
eigenvalues EBANDS = -32765.18403497
atomic energy EATOM = 255004.45421812
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2859.82484721 eV
energy without entropy = -2859.87238800 energy(sigma->0) = -2859.84069414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 10617
total energy-change (2. order) :-0.3785101E+02 (-0.3780685E+02)
number of electron 2747.9996798 magnetization
augmentation part 425.9196397 magnetization
Broyden mixing:
rms(total) = 0.53603E+02 rms(broyden)= 0.53600E+02
rms(prec ) = 0.54001E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12639.87351200
Ewald energy TEWEN = -176416.13420851
-Hartree energ DENC = -75436.07877784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12417.36533510
PAW double counting = 202085.39514190 -200389.56357381
entropy T*S EENTRO = 0.04662233
eigenvalues EBANDS = -32803.03412740
atomic energy EATOM = 255004.45421812
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2897.67585811 eV
energy without entropy = -2897.72248043 energy(sigma->0) = -2897.69139888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 8655
total energy-change (2. order) : 0.6968110E+03 (-0.4112982E+03)
number of electron 2747.9997076 magnetization
augmentation part 405.0961794 magnetization
Broyden mixing:
rms(total) = 0.27839E+02 rms(broyden)= 0.27832E+02
rms(prec ) = 0.27987E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3595
1.3595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12639.87351200
Ewald energy TEWEN = -176416.13420851
-Hartree energ DENC = -78566.30237123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12674.25369394
PAW double counting = 325665.42009429 -324300.05440474
entropy T*S EENTRO = 0.10863380
eigenvalues EBANDS = -28902.48407385
atomic energy EATOM = 255004.45421812
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2200.86490617 eV
energy without entropy = -2200.97353997 energy(sigma->0) = -2200.90111744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 9276
total energy-change (2. order) :-0.1446461E+03 (-0.1475289E+03)
number of electron 2747.9997027 magnetization
augmentation part 386.7382094 magnetization
Broyden mixing:
rms(total) = 0.19355E+02 rms(broyden)= 0.19351E+02
rms(prec ) = 0.19906E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
0.7103 2.2308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12639.87351200
Ewald energy TEWEN = -176416.13420851
-Hartree energ DENC = -78497.12233759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12628.57816096
PAW double counting = 435539.54095174 -433992.57055067
entropy T*S EENTRO = -0.32471835
eigenvalues EBANDS = -29251.80606306
atomic energy EATOM = 255004.45421812
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2345.51103534 eV
energy without entropy = -2345.18631699 energy(sigma->0) = -2345.40279589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 9297
total energy-change (2. order) :-0.2928196E+02 (-0.1292871E+03)
number of electron 2747.9997161 magnetization
augmentation part 383.2140764 magnetization
Broyden mixing:
rms(total) = 0.11270E+02 rms(broyden)= 0.11256E+02
rms(prec ) = 0.12653E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3352
2.7311 0.8002 0.4743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12639.87351200
Ewald energy TEWEN = -176416.13420851
-Hartree energ DENC = -78707.68944451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12649.56839618
PAW double counting = 537348.28139538 -535647.94194048
entropy T*S EENTRO = 0.02240416
eigenvalues EBANDS = -29245.22732540
atomic energy EATOM = 255004.45421812
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2374.79299306 eV
energy without entropy = -2374.81539721 energy(sigma->0) = -2374.80046111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 9303
total energy-change (2. order) : 0.3361511E+02 (-0.6658603E+02)
number of electron 2747.9997022 magnetization
augmentation part 374.5909566 magnetization
Broyden mixing:
rms(total) = 0.86717E+01 rms(broyden)= 0.86595E+01
rms(prec ) = 0.11897E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0972
2.7664 0.7875 0.4175 0.4175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12639.87351200
Ewald energy TEWEN = -176416.13420851
-Hartree energ DENC = -79035.89143686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12662.62017126
PAW double counting = 589849.85571985 -588027.54777079
entropy T*S EENTRO = 0.10368825
eigenvalues EBANDS = -29018.51177952
atomic energy EATOM = 255004.45421812
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2341.17788620 eV
energy without entropy = -2341.28157445 energy(sigma->0) = -2341.21244895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 9654
total energy-change (2. order) : 0.7895646E+02 (-0.3167050E+02)
number of electron 2747.9997213 magnetization
augmentation part 370.7556539 magnetization
Broyden mixing:
rms(total) = 0.63781E+01 rms(broyden)= 0.63561E+01
rms(prec ) = 0.91353E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9409
2.7592 0.7354 0.5004 0.5004 0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12639.87351200
Ewald energy TEWEN = -176416.13420851
-Hartree energ DENC = -79046.13253431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12664.06461714
PAW double counting = 594752.73178598 -592891.51332710
entropy T*S EENTRO = 0.13802370
eigenvalues EBANDS = -28969.70350867
atomic energy EATOM = 255004.45421812
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2262.22142164 eV
energy without entropy = -2262.35944534 energy(sigma->0) = -2262.26742954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------