vasp.5.2.12 11Nov11 gamma-only executed on LinuxIFC date 2013.09.09 14:00:52 running on 8 nodes distr: one band on 8 nodes, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Cu 22Jun2005 ----------------------------------------------------------------------------- | | | 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 !!! | | | | For optimal performance we recommend that you set | | NPAR = approx SQRT( number of cores) | | This will greatly improve the performance of VASP for DFT. | | The default NPAR=number of cores might be grossly inefficient | | on modern multi-core architectures or massively parallel machines. | | Unfortunately you need to use the default for hybrid, GW and RPA | | calculations. | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have switched on vdW-DFT. | | This routine was written and supplied by Jiri Klimes. | | We recommed that you carefully read and cite the following | | publication | | J. Klimes, D.R. Bowler, A. Michelides | | J. Phys.: Cond Matt. 22 022201 (2010) | | J. Klimes, D.R. Bowler, A. Michelides | | Phys. Rev. B. 83, 195131 (2011) | | and references therein. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE C 08Apr2002 VRHFIN =C: s2p2 LEXCH = PE EATOM = 147.1560 eV, 10.8157 Ry TITEL = PAW_PBE C 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 12.011; ZVAL = 4.000 mass and valenz RCORE = 1.500 outmost cutoff radius RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 644.873 DEXC = 0.000 RMAX = 1.529 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.501 radius for radial grids RDEPT = 1.300 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -273.3789 2.0000 2 0 0.50 -13.7508 2.0000 2 1 0.50 -5.2854 2.0000 3 2 1.50 -5.4423 0.0000 Description l E TYP RCUT TYP RCUT 0 -13.7508458 23 1.200 0 -8.2022199 23 1.200 1 -5.2854383 23 1.500 1 34.0145650 23 1.500 2 -5.4423304 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 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 Cu 22Jun2005 VRHFIN =Cu: d10 p1 LEXCH = PE EATOM = 1390.9808 eV, 102.2342 Ry TITEL = PAW_PBE Cu 22Jun2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.000 partial core radius POMASS = 63.546; ZVAL = 11.000 mass and valenz RCORE = 2.300 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 295.446; ENMIN = 221.585 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 586.980 DEXC = 0.000 RMAX = 2.344 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.302 radius for radial grids RDEPT = 1.771 core radius for aug-charge Atomic configuration 9 entries n l j E occ. 1 0 0.50 -8850.2468 2.0000 2 0 0.50 -1062.3498 2.0000 2 1 1.50 -916.8226 6.0000 3 0 0.50 -114.6929 2.0000 3 1 1.50 -72.1325 6.0000 3 2 2.50 -5.0394 10.0000 4 0 0.50 -4.6097 1.0000 4 1 0.50 -4.0817 0.0000 4 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -5.0393973 23 2.200 2 10.8846608 23 2.200 0 -4.6097109 23 2.200 0 8.2520465 23 2.200 1 -2.7211652 23 2.200 1 21.7055443 23 2.200 3 2.7211652 23 2.300 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= 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 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 = 6 number of lm-projection operators is LMMAX = 18 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.51 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 10.053 115.676 0.19E-03 0.21E-03 0.38E-06 0 9 10.053 87.132 0.19E-03 0.21E-03 0.38E-06 1 9 10.053 4.429 0.87E-04 0.11E-03 0.39E-06 1 9 10.053 2.733 0.59E-04 0.62E-04 0.43E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.34 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.16E-03 0.20E-03 0.36E-06 0 8 9.919 12.209 0.16E-03 0.20E-03 0.35E-06 1 8 9.919 4.655 0.19E-03 0.46E-03 0.40E-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 1.51 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 10.150 20.381 0.17E-03 0.18E-03 0.41E-06 0 9 10.150 15.268 0.18E-03 0.20E-03 0.43E-06 1 9 10.150 5.964 0.16E-03 0.20E-03 0.36E-06 1 9 10.150 5.382 0.13E-03 0.16E-03 0.33E-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 1.55 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 2 9 10.239 4.610 0.85E-04 0.29E-03 0.14E-06 2 9 10.239 8.522 0.15E-03 0.50E-03 0.27E-06 0 10 10.239 51.609 0.45E-04 0.99E-04 0.10E-06 0 10 10.239 27.747 0.40E-04 0.93E-04 0.97E-07 1 9 10.239 20.408 0.15E-03 0.78E-05 0.15E-06 1 9 10.239 13.425 0.13E-03 0.71E-05 0.14E-06 ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You enforced a specific xc-type in the INCAR file, | | a different type was found on the POTCAR file | | I HOPE YOU KNOW, WHAT YOU ARE DOING | | | ----------------------------------------------------------------------------- PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Cu 22Jun2005 : energy of atom 4 EATOM=-1390.9808 kinetic energy error for atom= 0.0232 (will be added to EATOM!!) POSCAR: mol positions in direct lattice velocities in cartesian coordinates exchange correlation table for LEXCH = 42 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.313 0.312 0.814- 15 1.09 2 1.41 14 1.42 2 0.419 0.249 0.810- 16 1.09 1 1.41 3 1.44 64 2.25 3 0.474 0.313 0.807- 2 1.44 4 1.44 12 1.46 4 0.583 0.247 0.803- 23 1.33 3 1.44 5 1.45 104 2.23 5 0.635 0.315 0.808- 6 1.43 4 1.45 10 1.46 6 0.743 0.254 0.812- 17 1.09 7 1.41 5 1.43 144 2.28 7 0.794 0.320 0.816- 18 1.10 6 1.41 8 1.42 8 0.740 0.449 0.815- 19 1.09 9 1.41 7 1.42 112 2.29 9 0.633 0.512 0.811- 20 1.10 8 1.41 10 1.43 10 0.579 0.448 0.808- 9 1.43 11 1.45 5 1.46 72 2.26 11 0.469 0.514 0.807- 24 1.32 10 1.45 12 1.45 12 0.418 0.445 0.808- 13 1.43 11 1.45 3 1.46 32 2.26 13 0.310 0.507 0.812- 21 1.09 14 1.41 12 1.43 14 0.257 0.441 0.814- 22 1.09 13 1.41 1 1.42 232 2.33 15 0.273 0.261 0.821- 1 1.09 16 0.462 0.150 0.816- 2 1.09 17 0.784 0.156 0.818- 6 1.09 18 0.876 0.272 0.824- 7 1.10 19 0.779 0.500 0.823- 8 1.09 20 0.589 0.611 0.817- 9 1.10 21 0.270 0.605 0.818- 13 1.09 22 0.177 0.489 0.824- 14 1.09 23 0.634 0.127 0.797- 4 1.33 136 2.09 24 0.419 0.634 0.805- 11 1.32 40 2.02 25 0.000 0.000 0.200- 33 2.54 233 2.54 26 2.54 226 2.54 65 2.54 58 2.54 57 2.54 97 2.54 225 2.54 26 0.056 0.067 0.275- 226 2.54 227 2.54 25 2.54 234 2.54 33 2.54 66 2.54 27 2.54 65 2.54 34 2.54 59 2.54 58 2.54 98 2.54 27 0.111 0.133 0.351- 66 2.54 67 2.54 227 2.54 26 2.54 34 2.54 35 2.54 235 2.54 99 2.54 59 2.54 60 2.55 28 2.56 228 2.56 28 0.166 0.201 0.427- 228 2.54 68 2.54 61 2.54 100 2.54 236 2.54 60 2.54 29 2.55 36 2.55 35 2.55 229 2.55 27 2.56 67 2.56 29 0.221 0.269 0.502- 62 2.53 36 2.53 237 2.54 69 2.54 101 2.55 28 2.55 229 2.55 37 2.55 68 2.55 61 2.55 230 2.56 30 2.57 30 0.275 0.338 0.579- 63 2.52 238 2.53 38 2.53 70 2.54 230 2.54 37 2.54 102 2.54 62 2.55 231 2.57 29 2.57 69 2.57 31 2.59 31 0.330 0.406 0.656- 32 2.49 231 2.52 103 2.53 63 2.54 239 2.54 38 2.55 71 2.55 64 2.56 30 2.59 232 2.59 39 2.59 70 2.60 32 0.381 0.480 0.728- 12 2.26 39 2.46 31 2.49 104 2.54 240 2.55 71 2.55 232 2.56 40 2.58 72 2.60 64 2.72 33 0.000 0.200 0.200- 233 2.54 241 2.54 25 2.54 234 2.54 26 2.54 73 2.54 41 2.54 65 2.54 34 2.54 34 0.056 0.267 0.275- 42 2.54 41 2.54 66 2.54 35 2.54 73 2.54 74 2.54 234 2.54 242 2.54 26 2.54 27 2.54 33 2.54 235 2.54 35 0.111 0.333 0.351- 42 2.54 34 2.54 75 2.54 235 2.54 243 2.54 43 2.54 74 2.54 27 2.54 67 2.54 28 2.55 236 2.56 36 2.56 36 0.166 0.401 0.427- 29 2.53 76 2.54 44 2.54 244 2.54 236 2.54 68 2.54 28 2.55 237 2.55 43 2.55 37 2.56 75 2.56 35 2.56 37 0.221 0.469 0.503- 45 2.53 77 2.53 69 2.54 245 2.54 30 2.54 44 2.54 237 2.54 29 2.55 76 2.56 36 2.56 238 2.56 38 2.58 38 0.276 0.537 0.580- 70 2.53 30 2.53 46 2.53 78 2.54 238 2.54 246 2.54 31 2.55 239 2.55 45 2.56 39 2.57 37 2.58 77 2.58 39 0.330 0.609 0.655- 32 2.46 47 2.51 79 2.52 240 2.53 46 2.53 71 2.54 247 2.54 239 2.55 38 2.57 78 2.59 31 2.59 40 2.63 40 0.381 0.683 0.734- 24 2.02 48 2.49 248 2.52 47 2.57 32 2.58 240 2.58 80 2.59 72 2.63 39 2.63 79 2.65 41 0.000 0.400 0.200- 49 2.54 73 2.54 34 2.54 42 2.54 81 2.54 241 2.54 33 2.54 249 2.54 242 2.54 42 0.056 0.467 0.275- 34 2.54 35 2.54 49 2.54 41 2.54 82 2.54 242 2.54 74 2.54 250 2.54 50 2.54 243 2.54 81 2.54 43 2.54 43 0.111 0.533 0.351- 51 2.54 75 2.54 50 2.54 82 2.54 83 2.54 35 2.54 42 2.54 251 2.54 243 2.54 36 2.55 44 2.56 244 2.56 44 0.166 0.601 0.427- 36 2.54 84 2.54 76 2.54 244 2.54 52 2.54 252 2.54 37 2.54 51 2.55 245 2.55 45 2.56 43 2.56 83 2.56 45 0.221 0.668 0.503- 37 2.53 77 2.53 245 2.54 53 2.54 85 2.54 253 2.54 52 2.55 46 2.56 44 2.56 84 2.56 246 2.56 38 2.56 46 0.275 0.737 0.579- 39 2.53 38 2.53 54 2.54 246 2.54 78 2.54 86 2.54 247 2.54 254 2.55 53 2.55 45 2.56 47 2.57 85 2.57 47 0.329 0.807 0.655- 39 2.51 79 2.52 48 2.53 55 2.54 247 2.54 248 2.54 87 2.55 255 2.55 54 2.55 46 2.57 40 2.57 86 2.57 48 0.383 0.878 0.729- 56 2.45 40 2.49 47 2.53 256 2.53 80 2.54 55 2.55 88 2.55 87 2.56 248 2.56 49 0.000 0.600 0.200- 249 2.54 41 2.54 42 2.54 250 2.54 257 2.54 81 2.54 50 2.54 89 2.54 57 2.54 50 0.056 0.667 0.275- 82 2.54 58 2.54 43 2.54 89 2.54 51 2.54 90 2.54 42 2.54 57 2.54 258 2.54 49 2.54 251 2.54 250 2.54 51 0.111 0.733 0.351- 43 2.54 58 2.54 50 2.54 91 2.54 83 2.54 59 2.54 90 2.54 259 2.54 251 2.54 44 2.55 52 2.56 252 2.56 52 0.166 0.801 0.427- 260 2.54 60 2.54 44 2.54 252 2.54 84 2.54 92 2.55 53 2.55 45 2.55 59 2.55 253 2.56 51 2.56 91 2.56 53 0.221 0.868 0.503- 85 2.54 45 2.54 61 2.54 253 2.54 261 2.54 60 2.54 54 2.55 52 2.55 93 2.55 46 2.55 92 2.56 254 2.56 54 0.275 0.936 0.578- 55 2.53 86 2.54 46 2.54 255 2.54 61 2.54 254 2.54 53 2.55 47 2.55 94 2.55 262 2.56 93 2.56 62 2.56 55 0.328 0.007 0.653- 56 2.51 62 2.51 54 2.53 255 2.53 87 2.54 94 2.54 263 2.54 63 2.54 47 2.54 48 2.55 95 2.56 256 2.56 56 0.384 0.070 0.728- 48 2.45 64 2.48 55 2.51 88 2.52 95 2.52 256 2.52 63 2.54 96 2.56 264 2.60 57 0.000 0.800 0.200- 58 2.54 97 2.54 50 2.54 89 2.54 258 2.54 257 2.54 49 2.54 25 2.54 225 2.54 58 0.056 0.867 0.275- 50 2.54 57 2.54 51 2.54 98 2.54 90 2.54 97 2.54 59 2.54 259 2.54 258 2.54 25 2.54 26 2.54 226 2.54 59 0.111 0.933 0.351- 99 2.54 91 2.54 98 2.54 51 2.54 58 2.54 259 2.54 26 2.54 27 2.54 227 2.54 52 2.55 60 2.56 260 2.56 60 0.166 0.001 0.427- 52 2.54 92 2.54 260 2.54 100 2.54 53 2.54 228 2.54 28 2.54 61 2.55 261 2.55 27 2.55 59 2.56 99 2.56 61 0.221 0.068 0.503- 93 2.54 53 2.54 54 2.54 28 2.54 261 2.54 62 2.54 101 2.54 229 2.55 60 2.55 29 2.55 262 2.56 100 2.56 62 0.275 0.138 0.578- 55 2.51 29 2.53 230 2.54 102 2.54 94 2.54 61 2.54 262 2.55 30 2.55 63 2.55 263 2.55 101 2.56 54 2.56 63 0.329 0.207 0.654- 64 2.51 30 2.52 103 2.53 56 2.54 263 2.54 31 2.54 55 2.54 95 2.54 231 2.54 264 2.55 62 2.55 102 2.56 64 0.383 0.265 0.730- 2 2.25 56 2.48 63 2.51 264 2.52 96 2.54 31 2.56 104 2.58 103 2.58 232 2.62 32 2.72 65 0.167 0.000 0.200- 73 2.54 66 2.54 25 2.54 105 2.54 33 2.54 26 2.54 137 2.54 98 2.54 97 2.54 66 0.222 0.067 0.275- 27 2.54 65 2.54 34 2.54 73 2.54 26 2.54 106 2.54 67 2.54 105 2.54 74 2.54 138 2.54 99 2.54 98 2.54 67 0.278 0.133 0.351- 106 2.54 27 2.54 107 2.54 66 2.54 74 2.54 75 2.54 35 2.54 139 2.54 99 2.54 100 2.55 68 2.56 28 2.56 68 0.333 0.201 0.427- 101 2.54 28 2.54 108 2.54 36 2.54 76 2.54 100 2.55 75 2.55 140 2.55 69 2.55 29 2.55 67 2.56 107 2.56 69 0.388 0.269 0.502- 102 2.53 76 2.54 37 2.54 29 2.54 77 2.54 141 2.54 109 2.54 68 2.55 101 2.55 108 2.55 70 2.56 30 2.57 70 0.442 0.338 0.579- 103 2.52 38 2.53 30 2.54 102 2.54 77 2.54 78 2.54 142 2.54 71 2.54 110 2.56 69 2.56 109 2.57 31 2.60 71 0.495 0.409 0.653- 104 2.43 78 2.49 72 2.53 39 2.54 79 2.54 70 2.54 110 2.55 31 2.55 32 2.55 111 2.57 143 2.58 103 2.58 72 0.554 0.476 0.727- 10 2.26 111 2.45 79 2.47 71 2.53 112 2.57 80 2.57 104 2.58 32 2.60 144 2.62 40 2.63 73 0.167 0.200 0.200- 41 2.54 65 2.54 34 2.54 66 2.54 33 2.54 113 2.54 81 2.54 105 2.54 74 2.54 74 0.222 0.267 0.275- 82 2.54 81 2.54 106 2.54 75 2.54 113 2.54 34 2.54 114 2.54 42 2.54 66 2.54 67 2.54 73 2.54 35 2.54 75 0.278 0.333 0.351- 43 2.54 82 2.54 74 2.54 35 2.54 115 2.54 83 2.54 114 2.54 67 2.54 107 2.54 68 2.55 76 2.56 36 2.56 76 0.333 0.401 0.427- 69 2.54 36 2.54 84 2.54 44 2.54 68 2.54 108 2.54 116 2.54 83 2.55 77 2.55 37 2.56 75 2.56 115 2.56 77 0.388 0.469 0.503- 45 2.53 37 2.53 85 2.54 69 2.54 84 2.54 70 2.54 109 2.54 117 2.55 116 2.55 76 2.55 78 2.56 38 2.58 78 0.442 0.537 0.579- 71 2.49 86 2.53 38 2.54 46 2.54 118 2.54 70 2.54 85 2.54 110 2.55 77 2.56 117 2.56 79 2.57 39 2.59 79 0.495 0.609 0.655- 72 2.47 47 2.52 39 2.52 86 2.53 80 2.53 71 2.54 87 2.54 119 2.55 118 2.57 78 2.57 111 2.59 40 2.65 80 0.552 0.680 0.728- 88 2.47 87 2.50 119 2.50 79 2.53 48 2.54 120 2.54 112 2.55 72 2.57 40 2.59 81 0.167 0.400 0.200- 113 2.54 89 2.54 74 2.54 82 2.54 41 2.54 121 2.54 73 2.54 42 2.54 49 2.54 82 0.222 0.467 0.275- 50 2.54 74 2.54 75 2.54 89 2.54 43 2.54 81 2.54 42 2.54 122 2.54 114 2.54 90 2.54 121 2.54 83 2.54 83 0.278 0.533 0.351- 123 2.54 91 2.54 115 2.54 90 2.54 122 2.54 43 2.54 51 2.54 75 2.54 82 2.54 76 2.55 84 2.56 44 2.56 84 0.333 0.601 0.427- 76 2.54 44 2.54 52 2.54 77 2.54 116 2.54 92 2.54 124 2.55 91 2.55 85 2.55 83 2.56 45 2.56 123 2.56 85 0.388 0.669 0.503- 77 2.54 53 2.54 92 2.54 45 2.54 117 2.54 125 2.54 93 2.54 78 2.54 84 2.55 124 2.55 86 2.56 46 2.57 86 0.442 0.737 0.579- 79 2.53 78 2.53 54 2.54 46 2.54 87 2.54 126 2.55 93 2.55 118 2.55 94 2.55 85 2.56 125 2.56 47 2.57 87 0.496 0.809 0.653- 80 2.50 94 2.51 95 2.53 55 2.54 79 2.54 86 2.54 127 2.54 47 2.55 126 2.55 88 2.56 48 2.56 119 2.56 88 0.552 0.874 0.730- 80 2.47 96 2.48 56 2.52 120 2.53 128 2.54 48 2.55 95 2.55 87 2.56 127 2.56 89 0.167 0.600 0.200- 81 2.54 82 2.54 50 2.54 129 2.54 121 2.54 90 2.54 57 2.54 97 2.54 49 2.54 90 0.222 0.667 0.275- 130 2.54 122 2.54 98 2.54 83 2.54 129 2.54 91 2.54 50 2.54 58 2.54 82 2.54 97 2.54 51 2.54 89 2.54 91 0.278 0.733 0.351- 131 2.54 123 2.54 99 2.54 130 2.54 83 2.54 59 2.54 98 2.54 90 2.54 51 2.54 84 2.55 92 2.56 52 2.56 92 0.333 0.801 0.427- 100 2.54 60 2.54 124 2.54 85 2.54 84 2.54 132 2.54 52 2.55 99 2.55 93 2.55 53 2.56 91 2.56 131 2.56 93 0.388 0.869 0.503- 101 2.54 61 2.54 133 2.54 125 2.54 85 2.54 100 2.55 86 2.55 53 2.55 94 2.55 132 2.55 92 2.55 54 2.56 94 0.442 0.938 0.578- 87 2.51 55 2.54 102 2.54 101 2.54 62 2.54 134 2.55 95 2.55 86 2.55 54 2.55 93 2.55 126 2.55 133 2.56 95 0.496 0.008 0.654- 103 2.51 56 2.52 96 2.53 102 2.53 87 2.53 127 2.54 63 2.54 135 2.55 134 2.55 94 2.55 88 2.55 55 2.56 96 0.552 0.070 0.730- 88 2.48 95 2.53 135 2.53 64 2.54 128 2.54 136 2.56 56 2.56 103 2.58 104 2.61 97 0.167 0.800 0.200- 137 2.54 98 2.54 57 2.54 58 2.54 90 2.54 129 2.54 89 2.54 65 2.54 25 2.54 98 0.222 0.867 0.275- 138 2.54 130 2.54 137 2.54 99 2.54 90 2.54 97 2.54 91 2.54 59 2.54 58 2.54 65 2.54 66 2.54 26 2.54 99 0.278 0.933 0.351- 59 2.54 91 2.54 98 2.54 139 2.54 131 2.54 138 2.54 27 2.54 66 2.54 67 2.54 92 2.55 100 2.56 60 2.56 100 0.333 0.001 0.427- 132 2.54 92 2.54 60 2.54 28 2.54 140 2.54 101 2.54 68 2.55 93 2.55 67 2.55 99 2.56 139 2.56 61 2.56 101 0.388 0.068 0.502- 93 2.54 68 2.54 133 2.54 94 2.54 100 2.54 61 2.54 141 2.55 29 2.55 140 2.55 69 2.55 102 2.56 62 2.56 102 0.442 0.138 0.578- 95 2.53 69 2.53 70 2.54 30 2.54 62 2.54 94 2.54 103 2.54 134 2.55 142 2.55 101 2.56 141 2.56 63 2.56 103 0.495 0.206 0.654- 104 2.44 95 2.51 70 2.52 31 2.53 63 2.53 102 2.54 135 2.54 142 2.55 143 2.57 96 2.58 64 2.58 71 2.58 104 0.546 0.278 0.724- 4 2.23 71 2.43 103 2.44 143 2.47 32 2.54 72 2.58 64 2.58 96 2.61 144 2.64 136 2.66 105 0.333 0.000 0.200- 113 2.54 106 2.54 65 2.54 145 2.54 73 2.54 66 2.54 177 2.54 138 2.54 137 2.54 106 0.389 0.067 0.275- 67 2.54 105 2.54 74 2.54 113 2.54 66 2.54 146 2.54 107 2.54 145 2.54 114 2.54 139 2.54 138 2.54 178 2.54 107 0.444 0.133 0.351- 147 2.54 146 2.54 67 2.54 106 2.54 114 2.54 115 2.54 75 2.54 139 2.54 179 2.54 140 2.55 68 2.56 108 2.56 108 0.500 0.201 0.427- 141 2.54 116 2.54 68 2.54 148 2.54 76 2.54 115 2.55 180 2.55 140 2.55 69 2.55 109 2.55 147 2.56 107 2.56 109 0.554 0.269 0.503- 116 2.54 141 2.54 149 2.54 181 2.54 117 2.54 142 2.54 69 2.54 77 2.54 108 2.55 148 2.55 70 2.57 110 2.57 110 0.610 0.337 0.579- 118 2.53 150 2.53 143 2.54 182 2.54 142 2.54 117 2.55 78 2.55 71 2.55 70 2.56 149 2.57 109 2.57 111 2.59 111 0.665 0.406 0.656- 72 2.45 151 2.51 183 2.52 119 2.54 144 2.54 118 2.54 143 2.55 71 2.57 150 2.57 110 2.59 79 2.59 112 2.63 112 0.720 0.481 0.733- 8 2.29 120 2.51 152 2.52 80 2.55 119 2.56 184 2.57 72 2.57 151 2.57 111 2.63 144 2.69 113 0.333 0.200 0.200- 81 2.54 105 2.54 74 2.54 106 2.54 73 2.54 153 2.54 121 2.54 145 2.54 114 2.54 114 0.389 0.267 0.275- 154 2.54 122 2.54 121 2.54 146 2.54 115 2.54 153 2.54 74 2.54 82 2.54 106 2.54 107 2.54 113 2.54 75 2.54 115 0.444 0.333 0.351- 155 2.54 123 2.54 154 2.54 147 2.54 83 2.54 122 2.54 114 2.54 75 2.54 107 2.54 108 2.55 76 2.56 116 2.56 116 0.499 0.401 0.427- 109 2.54 124 2.54 84 2.54 108 2.54 76 2.54 156 2.54 148 2.55 123 2.55 117 2.55 77 2.55 115 2.56 155 2.56 117 0.555 0.469 0.503- 125 2.54 157 2.54 85 2.54 124 2.54 149 2.54 109 2.54 110 2.55 77 2.55 116 2.55 156 2.56 78 2.56 118 2.57 118 0.609 0.537 0.579- 110 2.53 150 2.54 126 2.54 78 2.54 158 2.54 111 2.54 86 2.55 119 2.55 125 2.56 79 2.57 117 2.57 157 2.58 119 0.663 0.607 0.655- 80 2.50 151 2.52 111 2.54 126 2.54 159 2.54 120 2.55 118 2.55 79 2.55 127 2.56 112 2.56 87 2.56 158 2.57 120 0.719 0.678 0.729- 128 2.46 112 2.51 160 2.51 88 2.53 127 2.53 159 2.53 80 2.54 119 2.55 152 2.56 121 0.333 0.400 0.200- 161 2.54 153 2.54 129 2.54 114 2.54 122 2.54 81 2.54 113 2.54 89 2.54 82 2.54 122 0.389 0.467 0.275- 162 2.54 154 2.54 130 2.54 161 2.54 123 2.54 90 2.54 114 2.54 115 2.54 129 2.54 83 2.54 121 2.54 82 2.54 123 0.444 0.533 0.351- 83 2.54 91 2.54 115 2.54 122 2.54 163 2.54 131 2.54 155 2.54 130 2.54 162 2.54 116 2.55 84 2.56 124 2.56 124 0.500 0.601 0.427- 92 2.54 116 2.54 132 2.54 164 2.54 156 2.54 117 2.54 84 2.55 131 2.55 85 2.55 125 2.55 163 2.56 123 2.56 125 0.555 0.669 0.503- 117 2.54 157 2.54 165 2.54 85 2.54 93 2.54 133 2.55 132 2.55 126 2.55 124 2.55 118 2.56 164 2.56 86 2.56 126 0.609 0.736 0.579- 119 2.54 118 2.54 127 2.54 158 2.54 166 2.54 86 2.55 87 2.55 133 2.55 125 2.55 94 2.55 134 2.56 165 2.56 127 0.663 0.808 0.653- 134 2.50 120 2.53 95 2.54 126 2.54 135 2.54 166 2.54 87 2.54 128 2.54 159 2.55 167 2.55 119 2.56 88 2.56 128 0.720 0.871 0.729- 120 2.46 160 2.51 136 2.52 167 2.53 168 2.54 135 2.54 96 2.54 127 2.54 88 2.54 129 0.333 0.600 0.200- 169 2.54 161 2.54 130 2.54 137 2.54 121 2.54 122 2.54 90 2.54 89 2.54 97 2.54 130 0.389 0.667 0.275- 90 2.54 98 2.54 122 2.54 91 2.54 129 2.54 170 2.54 162 2.54 138 2.54 123 2.54 169 2.54 131 2.54 137 2.54 131 0.444 0.733 0.351- 91 2.54 163 2.54 123 2.54 139 2.54 99 2.54 138 2.54 170 2.54 130 2.54 171 2.54 124 2.55 92 2.56 132 2.56 132 0.500 0.801 0.427- 140 2.54 100 2.54 124 2.54 164 2.54 172 2.54 92 2.54 125 2.55 133 2.55 139 2.55 93 2.55 171 2.56 131 2.56 133 0.555 0.869 0.503- 165 2.54 101 2.54 173 2.54 93 2.54 140 2.54 141 2.54 125 2.55 126 2.55 132 2.55 134 2.56 172 2.56 94 2.56 134 0.609 0.938 0.578- 127 2.50 174 2.54 142 2.54 166 2.54 141 2.55 94 2.55 102 2.55 95 2.55 133 2.56 126 2.56 173 2.56 135 2.57 135 0.663 0.008 0.655- 175 2.52 143 2.52 96 2.53 142 2.54 128 2.54 127 2.54 167 2.54 103 2.54 95 2.55 174 2.56 134 2.57 136 2.59 136 0.720 0.069 0.733- 23 2.09 168 2.51 128 2.52 144 2.55 96 2.56 176 2.57 175 2.58 135 2.59 143 2.64 104 2.66 137 0.333 0.800 0.200- 97 2.54 98 2.54 129 2.54 177 2.54 138 2.54 130 2.54 169 2.54 65 2.54 105 2.54 138 0.389 0.867 0.275- 98 2.54 170 2.54 130 2.54 177 2.54 137 2.54 131 2.54 139 2.54 99 2.54 66 2.54 105 2.54 106 2.54 178 2.54 139 0.444 0.933 0.351- 99 2.54 131 2.54 138 2.54 67 2.54 106 2.54 171 2.54 178 2.54 107 2.54 179 2.54 132 2.55 100 2.56 140 2.56 140 0.500 0.001 0.427- 132 2.54 172 2.54 180 2.54 100 2.54 133 2.54 68 2.55 108 2.55 101 2.55 107 2.55 141 2.55 179 2.56 139 2.56 141 0.554 0.069 0.502- 108 2.54 109 2.54 181 2.54 173 2.54 69 2.54 133 2.54 101 2.55 134 2.55 140 2.55 180 2.55 102 2.56 142 2.57 142 0.609 0.138 0.579- 135 2.54 174 2.54 134 2.54 70 2.54 109 2.54 110 2.54 182 2.54 102 2.55 103 2.55 143 2.56 141 2.57 181 2.57 143 0.664 0.206 0.655- 104 2.47 175 2.51 135 2.52 144 2.53 110 2.54 183 2.54 111 2.55 182 2.56 142 2.56 103 2.57 71 2.58 136 2.64 144 0.723 0.268 0.729- 6 2.28 176 2.51 183 2.51 143 2.53 184 2.53 111 2.54 136 2.55 72 2.62 104 2.64 112 2.69 145 0.500 0.000 0.200- 185 2.54 153 2.54 146 2.54 105 2.54 113 2.54 106 2.54 178 2.54 177 2.54 217 2.54 146 0.556 0.067 0.275- 186 2.54 147 2.54 185 2.54 154 2.54 107 2.54 145 2.54 114 2.54 153 2.54 106 2.54 178 2.54 179 2.54 218 2.54 147 0.611 0.133 0.351- 107 2.54 146 2.54 115 2.54 187 2.54 179 2.54 186 2.54 154 2.54 155 2.54 219 2.54 180 2.55 108 2.56 148 2.56 148 0.666 0.201 0.427- 188 2.54 181 2.54 156 2.54 180 2.54 108 2.54 220 2.54 116 2.55 155 2.55 149 2.55 109 2.55 187 2.56 147 2.56 149 0.721 0.269 0.503- 189 2.54 221 2.54 181 2.54 157 2.54 156 2.54 109 2.54 117 2.54 182 2.54 148 2.55 188 2.56 110 2.57 150 2.57 150 0.776 0.337 0.579- 183 2.53 190 2.53 222 2.53 110 2.53 158 2.54 118 2.54 182 2.54 157 2.54 149 2.57 189 2.57 111 2.57 151 2.58 151 0.829 0.408 0.655- 111 2.51 184 2.51 152 2.52 119 2.52 158 2.54 223 2.55 183 2.55 159 2.55 191 2.55 112 2.57 150 2.58 190 2.59 152 0.887 0.476 0.729- 192 2.49 160 2.51 159 2.52 112 2.52 151 2.52 191 2.53 224 2.53 120 2.56 184 2.56 153 0.500 0.200 0.200- 193 2.54 161 2.54 185 2.54 154 2.54 121 2.54 145 2.54 114 2.54 146 2.54 113 2.54 154 0.556 0.267 0.275- 114 2.54 122 2.54 146 2.54 153 2.54 115 2.54 194 2.54 162 2.54 161 2.54 186 2.54 155 2.54 193 2.54 147 2.54 155 0.611 0.333 0.351- 115 2.54 123 2.54 163 2.54 162 2.54 154 2.54 194 2.54 187 2.54 147 2.54 195 2.54 148 2.55 156 2.56 116 2.56 156 0.666 0.401 0.427- 196 2.54 164 2.54 148 2.54 149 2.54 188 2.54 124 2.54 116 2.54 157 2.55 163 2.55 117 2.56 195 2.56 155 2.56 157 0.721 0.469 0.503- 117 2.54 189 2.54 125 2.54 149 2.54 197 2.54 165 2.54 150 2.54 164 2.55 156 2.55 196 2.56 158 2.56 118 2.58 158 0.776 0.537 0.579- 190 2.53 150 2.54 151 2.54 126 2.54 118 2.54 198 2.55 166 2.55 159 2.55 165 2.55 157 2.56 197 2.57 119 2.57 159 0.830 0.608 0.654- 152 2.52 166 2.52 120 2.53 199 2.54 167 2.54 119 2.54 151 2.55 127 2.55 191 2.55 158 2.55 198 2.56 160 2.56 160 0.886 0.675 0.730- 200 2.51 152 2.51 128 2.51 120 2.51 192 2.52 168 2.52 199 2.55 167 2.55 159 2.56 161 0.500 0.400 0.200- 121 2.54 153 2.54 129 2.54 122 2.54 201 2.54 193 2.54 169 2.54 154 2.54 162 2.54 162 0.556 0.467 0.275- 122 2.54 130 2.54 154 2.54 170 2.54 194 2.54 155 2.54 169 2.54 123 2.54 163 2.54 161 2.54 201 2.54 202 2.54 163 0.611 0.533 0.351- 123 2.54 131 2.54 155 2.54 170 2.54 162 2.54 171 2.54 195 2.54 202 2.54 203 2.54 156 2.55 164 2.56 124 2.56 164 0.666 0.601 0.427- 156 2.54 204 2.54 196 2.54 172 2.54 124 2.54 132 2.54 157 2.55 165 2.55 171 2.55 203 2.56 163 2.56 125 2.56 165 0.721 0.669 0.503- 133 2.54 125 2.54 205 2.54 157 2.54 197 2.54 172 2.54 173 2.55 164 2.55 158 2.55 204 2.56 166 2.56 126 2.56 166 0.776 0.737 0.578- 159 2.52 173 2.54 127 2.54 206 2.54 134 2.54 126 2.54 198 2.55 174 2.55 158 2.55 167 2.56 165 2.56 205 2.56 167 0.830 0.807 0.654- 174 2.52 128 2.53 175 2.53 199 2.54 207 2.54 159 2.54 135 2.54 127 2.55 168 2.55 160 2.55 206 2.55 166 2.56 168 0.886 0.873 0.730- 200 2.50 136 2.51 160 2.52 176 2.53 208 2.53 175 2.53 128 2.54 167 2.55 207 2.56 169 0.500 0.600 0.200- 129 2.54 161 2.54 201 2.54 162 2.54 130 2.54 170 2.54 137 2.54 177 2.54 209 2.54 170 0.556 0.667 0.275- 130 2.54 138 2.54 162 2.54 163 2.54 131 2.54 169 2.54 177 2.54 178 2.54 202 2.54 171 2.54 209 2.54 210 2.54 171 0.611 0.733 0.351- 211 2.54 203 2.54 179 2.54 178 2.54 210 2.54 163 2.54 139 2.54 170 2.54 131 2.54 164 2.55 172 2.56 132 2.56 172 0.666 0.801 0.427- 140 2.54 212 2.54 204 2.54 180 2.54 164 2.54 132 2.54 165 2.54 179 2.55 173 2.55 211 2.56 133 2.56 171 2.56 173 0.721 0.869 0.503- 213 2.54 166 2.54 133 2.54 181 2.54 205 2.54 141 2.54 180 2.54 165 2.55 172 2.55 212 2.56 134 2.56 174 2.56 174 0.775 0.938 0.579- 167 2.52 214 2.53 134 2.54 182 2.54 142 2.54 166 2.55 181 2.55 206 2.55 135 2.56 173 2.56 213 2.57 175 2.57 175 0.828 0.008 0.655- 176 2.49 143 2.51 135 2.52 167 2.53 168 2.53 183 2.55 182 2.55 207 2.55 215 2.56 174 2.57 136 2.58 214 2.59 176 0.887 0.071 0.728- 208 2.48 175 2.49 144 2.51 216 2.52 215 2.52 168 2.53 183 2.53 136 2.57 184 2.59 177 0.500 0.800 0.200- 137 2.54 138 2.54 170 2.54 169 2.54 105 2.54 178 2.54 209 2.54 145 2.54 217 2.54 178 0.556 0.867 0.275- 218 2.54 210 2.54 217 2.54 171 2.54 179 2.54 146 2.54 145 2.54 170 2.54 177 2.54 139 2.54 106 2.54 138 2.54 179 0.611 0.933 0.351- 219 2.54 147 2.54 171 2.54 211 2.54 178 2.54 218 2.54 146 2.54 107 2.54 139 2.54 172 2.55 140 2.56 180 2.56 180 0.666 0.001 0.427- 212 2.54 172 2.54 220 2.54 173 2.54 140 2.54 148 2.54 108 2.55 147 2.55 181 2.55 141 2.55 219 2.56 179 2.56 181 0.721 0.069 0.503- 221 2.54 213 2.54 149 2.54 173 2.54 148 2.54 141 2.54 109 2.54 174 2.55 180 2.55 220 2.55 182 2.56 142 2.57 182 0.776 0.137 0.579- 214 2.53 222 2.53 174 2.54 110 2.54 150 2.54 142 2.54 149 2.54 175 2.55 183 2.56 143 2.56 181 2.56 221 2.57 183 0.830 0.207 0.654- 144 2.51 111 2.52 150 2.53 223 2.53 176 2.53 215 2.54 143 2.54 151 2.55 175 2.55 184 2.55 182 2.56 222 2.56 184 0.886 0.275 0.730- 224 2.51 151 2.51 216 2.53 144 2.53 223 2.55 183 2.55 152 2.56 112 2.57 176 2.59 185 0.667 0.000 0.200- 145 2.54 153 2.54 146 2.54 225 2.54 217 2.54 193 2.54 186 2.54 218 2.54 257 2.54 186 0.722 0.067 0.275- 146 2.54 218 2.54 147 2.54 187 2.54 185 2.54 225 2.54 154 2.54 194 2.54 193 2.54 219 2.54 258 2.54 226 2.54 187 0.778 0.133 0.351- 147 2.54 219 2.54 186 2.54 194 2.54 155 2.54 226 2.54 195 2.54 259 2.54 227 2.54 220 2.55 188 2.56 148 2.56 188 0.833 0.201 0.427- 148 2.54 228 2.54 221 2.54 156 2.54 196 2.54 220 2.54 260 2.54 189 2.55 195 2.55 227 2.56 187 2.56 149 2.56 189 0.888 0.269 0.502- 149 2.54 196 2.54 222 2.54 221 2.54 157 2.54 229 2.54 197 2.54 261 2.54 188 2.55 228 2.55 190 2.57 150 2.57 190 0.942 0.338 0.579- 223 2.52 158 2.53 150 2.53 262 2.54 191 2.54 197 2.54 222 2.54 198 2.54 230 2.55 189 2.57 229 2.57 151 2.59 191 0.997 0.407 0.653- 198 2.52 152 2.53 263 2.53 224 2.54 190 2.54 223 2.54 230 2.55 192 2.55 199 2.55 159 2.55 231 2.55 151 2.55 192 0.050 0.476 0.729- 152 2.49 160 2.52 232 2.52 199 2.53 231 2.53 264 2.53 200 2.54 191 2.55 224 2.55 193 0.667 0.200 0.200- 153 2.54 201 2.54 161 2.54 185 2.54 225 2.54 194 2.54 154 2.54 186 2.54 233 2.54 194 0.722 0.267 0.275- 154 2.54 162 2.54 201 2.54 186 2.54 193 2.54 155 2.54 187 2.54 202 2.54 226 2.54 233 2.54 195 2.54 234 2.54 195 0.778 0.333 0.351- 235 2.54 203 2.54 202 2.54 234 2.54 227 2.54 163 2.54 194 2.54 187 2.54 155 2.54 188 2.55 156 2.56 196 2.56 196 0.833 0.401 0.427- 189 2.54 156 2.54 236 2.54 164 2.54 228 2.54 188 2.54 204 2.54 197 2.55 203 2.55 157 2.56 235 2.56 195 2.56 197 0.888 0.469 0.503- 229 2.54 204 2.54 157 2.54 190 2.54 205 2.54 165 2.54 189 2.54 237 2.55 196 2.55 236 2.55 198 2.56 158 2.57 198 0.943 0.537 0.578- 191 2.52 230 2.54 205 2.54 206 2.54 238 2.54 190 2.54 158 2.55 166 2.55 197 2.56 199 2.56 237 2.56 159 2.56 199 0.996 0.608 0.654- 206 2.52 192 2.53 200 2.54 167 2.54 159 2.54 207 2.54 239 2.54 231 2.54 191 2.55 160 2.55 238 2.55 198 2.56 200 0.049 0.677 0.729- 168 2.50 160 2.51 240 2.53 207 2.53 208 2.53 199 2.54 232 2.54 239 2.54 192 2.54 201 0.667 0.400 0.200- 161 2.54 193 2.54 169 2.54 194 2.54 162 2.54 233 2.54 209 2.54 202 2.54 241 2.54 202 0.722 0.467 0.275- 242 2.54 234 2.54 210 2.54 209 2.54 195 2.54 241 2.54 203 2.54 194 2.54 170 2.54 201 2.54 163 2.54 162 2.54 203 0.778 0.533 0.351- 243 2.54 211 2.54 235 2.54 171 2.54 195 2.54 210 2.54 242 2.54 202 2.54 163 2.54 196 2.55 164 2.56 204 2.56 204 0.833 0.601 0.427- 172 2.54 197 2.54 244 2.54 236 2.54 164 2.54 196 2.54 212 2.54 205 2.55 211 2.55 165 2.56 243 2.56 203 2.56 205 0.888 0.669 0.503- 198 2.54 212 2.54 165 2.54 173 2.54 213 2.54 197 2.54 245 2.55 237 2.55 204 2.55 244 2.55 206 2.56 166 2.56 206 0.942 0.737 0.578- 199 2.52 246 2.54 198 2.54 214 2.54 213 2.54 166 2.54 238 2.55 174 2.55 207 2.55 167 2.55 205 2.56 245 2.56 207 0.996 0.808 0.654- 214 2.51 200 2.53 215 2.54 247 2.54 167 2.54 199 2.54 246 2.54 208 2.55 206 2.55 175 2.55 239 2.56 168 2.56 208 0.050 0.876 0.730- 176 2.48 240 2.49 248 2.53 168 2.53 200 2.53 216 2.54 207 2.55 215 2.55 247 2.56 209 0.667 0.600 0.200- 249 2.54 241 2.54 202 2.54 210 2.54 217 2.54 201 2.54 170 2.54 177 2.54 169 2.54 210 0.722 0.667 0.275- 250 2.54 242 2.54 202 2.54 218 2.54 178 2.54 203 2.54 249 2.54 211 2.54 209 2.54 171 2.54 217 2.54 170 2.54 211 0.778 0.733 0.351- 251 2.54 171 2.54 243 2.54 203 2.54 219 2.54 179 2.54 218 2.54 250 2.54 210 2.54 204 2.55 172 2.56 212 2.56 212 0.833 0.801 0.427- 252 2.54 180 2.54 220 2.54 172 2.54 205 2.54 244 2.54 204 2.54 213 2.55 219 2.55 173 2.56 251 2.56 211 2.56 213 0.888 0.869 0.503- 173 2.54 253 2.54 181 2.54 206 2.54 220 2.54 221 2.54 205 2.54 245 2.55 212 2.55 252 2.56 214 2.56 174 2.57 214 0.941 0.938 0.579- 207 2.51 174 2.53 182 2.53 215 2.54 206 2.54 254 2.54 222 2.55 221 2.55 213 2.56 246 2.56 253 2.57 175 2.59 215 0.996 0.007 0.653- 222 2.52 176 2.52 247 2.53 255 2.54 183 2.54 207 2.54 214 2.54 223 2.54 254 2.54 216 2.54 208 2.55 175 2.56 216 0.051 0.075 0.729- 248 2.50 176 2.52 223 2.53 256 2.53 184 2.53 224 2.54 208 2.54 215 2.54 255 2.56 217 0.667 0.800 0.200- 257 2.54 185 2.54 178 2.54 218 2.54 210 2.54 249 2.54 209 2.54 145 2.54 177 2.54 218 0.722 0.867 0.275- 258 2.54 178 2.54 250 2.54 210 2.54 257 2.54 217 2.54 186 2.54 211 2.54 219 2.54 179 2.54 185 2.54 146 2.54 219 0.778 0.933 0.351- 259 2.54 179 2.54 187 2.54 251 2.54 211 2.54 258 2.54 218 2.54 186 2.54 147 2.54 212 2.55 180 2.56 220 2.56 220 0.833 0.001 0.427- 260 2.54 252 2.54 212 2.54 213 2.54 180 2.54 188 2.54 148 2.54 221 2.55 187 2.55 181 2.55 259 2.56 219 2.56 221 0.888 0.069 0.502- 261 2.54 149 2.54 189 2.54 181 2.54 213 2.54 188 2.54 253 2.54 220 2.55 214 2.55 260 2.55 222 2.55 182 2.57 222 0.942 0.138 0.578- 215 2.52 182 2.53 150 2.53 262 2.54 189 2.54 190 2.54 254 2.54 214 2.55 223 2.55 221 2.55 183 2.56 261 2.57 223 0.996 0.208 0.654- 190 2.52 216 2.53 183 2.53 224 2.53 263 2.54 215 2.54 255 2.54 191 2.54 151 2.55 184 2.55 222 2.55 262 2.56 224 0.051 0.275 0.729- 264 2.50 184 2.51 152 2.53 223 2.53 256 2.53 216 2.54 191 2.54 192 2.55 263 2.56 225 0.833 0.000 0.200- 185 2.54 257 2.54 193 2.54 186 2.54 258 2.54 233 2.54 226 2.54 57 2.54 25 2.54 226 0.889 0.067 0.275- 26 2.54 227 2.54 25 2.54 234 2.54 233 2.54 259 2.54 58 2.54 258 2.54 187 2.54 225 2.54 194 2.54 186 2.54 227 0.944 0.133 0.351- 26 2.54 226 2.54 27 2.54 234 2.54 195 2.54 235 2.54 59 2.54 259 2.54 187 2.54 260 2.55 188 2.56 228 2.56 228 1.000 0.201 0.427- 261 2.54 28 2.54 188 2.54 196 2.54 236 2.54 60 2.54 229 2.55 260 2.55 189 2.55 235 2.55 27 2.56 227 2.56 229 0.054 0.269 0.502- 262 2.53 197 2.54 236 2.54 189 2.54 237 2.54 228 2.55 29 2.55 61 2.55 261 2.55 28 2.55 230 2.56 190 2.57 230 0.109 0.338 0.578- 263 2.51 238 2.54 198 2.54 237 2.54 62 2.54 30 2.54 191 2.55 262 2.55 190 2.55 229 2.56 29 2.56 231 2.58 231 0.163 0.408 0.655- 264 2.50 239 2.52 31 2.52 192 2.53 238 2.53 63 2.54 199 2.54 191 2.55 263 2.56 30 2.57 232 2.58 230 2.58 232 0.215 0.477 0.732- 14 2.33 192 2.52 200 2.54 32 2.56 239 2.56 240 2.57 231 2.58 264 2.58 31 2.59 64 2.62 233 0.833 0.200 0.200- 33 2.54 241 2.54 25 2.54 234 2.54 226 2.54 201 2.54 225 2.54 194 2.54 193 2.54 234 0.889 0.267 0.275- 202 2.54 242 2.54 241 2.54 226 2.54 26 2.54 195 2.54 233 2.54 235 2.54 33 2.54 34 2.54 227 2.54 194 2.54 235 0.944 0.333 0.351- 195 2.54 203 2.54 243 2.54 242 2.54 234 2.54 35 2.54 34 2.54 227 2.54 27 2.54 228 2.55 196 2.56 236 2.56 236 1.000 0.401 0.427- 229 2.54 196 2.54 204 2.54 244 2.54 36 2.54 28 2.54 228 2.54 237 2.55 243 2.55 197 2.55 35 2.56 235 2.56 237 0.055 0.469 0.502- 230 2.54 244 2.54 29 2.54 245 2.54 229 2.54 37 2.54 205 2.55 197 2.55 36 2.55 236 2.55 198 2.56 238 2.57 238 0.109 0.537 0.579- 30 2.53 231 2.53 246 2.53 230 2.54 198 2.54 38 2.54 206 2.55 245 2.55 199 2.55 37 2.56 239 2.57 237 2.57 239 0.163 0.606 0.655- 240 2.50 231 2.52 200 2.54 246 2.54 31 2.54 199 2.54 38 2.55 39 2.55 207 2.56 247 2.56 232 2.56 238 2.57 240 0.214 0.680 0.729- 208 2.49 247 2.50 239 2.50 200 2.53 39 2.53 248 2.53 32 2.55 232 2.57 40 2.58 241 0.833 0.400 0.200- 233 2.54 209 2.54 33 2.54 249 2.54 234 2.54 202 2.54 242 2.54 41 2.54 201 2.54 242 0.889 0.467 0.275- 202 2.54 210 2.54 234 2.54 250 2.54 249 2.54 235 2.54 203 2.54 241 2.54 243 2.54 42 2.54 34 2.54 41 2.54 243 0.944 0.533 0.351- 203 2.54 211 2.54 251 2.54 235 2.54 250 2.54 242 2.54 35 2.54 42 2.54 43 2.54 236 2.55 204 2.56 244 2.56 244 1.000 0.601 0.427- 237 2.54 252 2.54 44 2.54 204 2.54 36 2.54 236 2.54 212 2.54 245 2.55 251 2.55 205 2.55 43 2.56 243 2.56 245 0.055 0.669 0.503- 253 2.54 37 2.54 45 2.54 237 2.54 252 2.54 205 2.55 213 2.55 244 2.55 238 2.55 44 2.55 206 2.56 246 2.56 246 0.109 0.737 0.579- 238 2.53 206 2.54 46 2.54 239 2.54 207 2.54 38 2.54 247 2.54 254 2.55 253 2.55 214 2.56 245 2.56 45 2.56 247 0.162 0.809 0.654- 240 2.50 254 2.51 215 2.53 255 2.53 207 2.54 47 2.54 46 2.54 39 2.54 246 2.54 248 2.55 208 2.56 239 2.56 248 0.215 0.879 0.729- 216 2.50 256 2.51 40 2.52 208 2.53 240 2.53 255 2.54 47 2.54 247 2.55 48 2.56 249 0.833 0.600 0.200- 209 2.54 49 2.54 241 2.54 242 2.54 210 2.54 250 2.54 41 2.54 217 2.54 257 2.54 250 0.889 0.667 0.275- 210 2.54 218 2.54 242 2.54 258 2.54 243 2.54 211 2.54 251 2.54 249 2.54 49 2.54 42 2.54 257 2.54 50 2.54 251 0.944 0.733 0.351- 211 2.54 243 2.54 219 2.54 259 2.54 258 2.54 250 2.54 43 2.54 50 2.54 51 2.54 244 2.55 252 2.56 212 2.56 252 0.999 0.801 0.427- 212 2.54 244 2.54 220 2.54 260 2.54 44 2.54 52 2.54 245 2.54 253 2.55 259 2.55 213 2.56 251 2.56 51 2.56 253 0.054 0.868 0.503- 245 2.54 213 2.54 261 2.54 53 2.54 254 2.54 221 2.54 45 2.54 260 2.54 246 2.55 252 2.55 52 2.56 214 2.57 254 0.108 0.937 0.578- 247 2.51 261 2.54 255 2.54 54 2.54 215 2.54 253 2.54 222 2.54 214 2.54 246 2.55 262 2.55 46 2.55 53 2.56 255 0.162 0.008 0.653- 262 2.51 55 2.53 247 2.53 215 2.54 263 2.54 248 2.54 54 2.54 254 2.54 223 2.54 256 2.54 47 2.55 216 2.56 256 0.216 0.075 0.729- 248 2.51 264 2.52 56 2.52 216 2.53 224 2.53 48 2.53 263 2.54 255 2.54 55 2.56 257 0.833 0.800 0.200- 217 2.54 225 2.54 258 2.54 218 2.54 250 2.54 49 2.54 249 2.54 57 2.54 185 2.54 258 0.889 0.867 0.275- 218 2.54 250 2.54 257 2.54 251 2.54 219 2.54 259 2.54 50 2.54 57 2.54 58 2.54 225 2.54 226 2.54 186 2.54 259 0.944 0.933 0.351- 219 2.54 251 2.54 258 2.54 51 2.54 58 2.54 59 2.54 226 2.54 227 2.54 187 2.54 252 2.55 260 2.56 220 2.56 260 1.000 0.001 0.427- 52 2.54 220 2.54 252 2.54 60 2.54 261 2.54 188 2.54 253 2.54 228 2.55 227 2.55 221 2.55 259 2.56 59 2.56 261 0.054 0.068 0.502- 221 2.54 228 2.54 254 2.54 253 2.54 260 2.54 53 2.54 61 2.54 189 2.54 229 2.55 60 2.55 262 2.55 222 2.57 262 0.108 0.138 0.578- 255 2.51 229 2.53 222 2.54 190 2.54 263 2.54 62 2.55 254 2.55 230 2.55 261 2.55 61 2.56 54 2.56 223 2.56 263 0.162 0.207 0.653- 230 2.51 264 2.51 191 2.53 255 2.54 63 2.54 55 2.54 256 2.54 223 2.54 262 2.54 62 2.55 224 2.56 231 2.56 264 0.214 0.275 0.728- 231 2.50 224 2.50 263 2.51 256 2.52 64 2.52 192 2.53 63 2.55 232 2.58 56 2.60 LATTYP: Found a simple monoclinic cell. ALAT = 15.2509000000 B/A-ratio = 1.8049885581 C/A-ratio = 1.7400526760 COS(beta) = -0.9099349553 Lattice vectors: A1 = ( -15.2509000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, -27.5277000000) A3 = ( 24.1472800000, -11.0064000000, 0.0000000000) Subroutine PRICEL returns: Original cell was already a primitive cell. Analysis of symmetry for initial positions (statically): 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 DYNSYM returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 1 trial space group operations (whereof 1 operations were pure point group operations) and found also 1 'primitive' translations The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: Subroutine DYNSYM returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 1 trial space group operations (whereof 1 operations were pure point group operations) and found also 1 'primitive' translations The constrained configuration has the point symmetry C_1 . KPOINTS: Automatic mesh Automatic generation of k-mesh. Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 1629 number of dos NEDOS = 301 number of ions NIONS = 264 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = ****** max r-space proj IRMAX = 5191 max aug-charges IRDMAX= 9677 dimension x,y,z NGX = 100 NGY = 84 NGZ = 180 dimension x,y,z NGXF= 200 NGYF= 168 NGZF= 360 support grid NGXF= 200 NGYF= 168 NGZF= 360 ions per type = 14 8 2 240 NGX,Y,Z is equivalent to a cutoff of 10.90, 10.99, 10.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.80, 21.98, 21.74 a.u. I would recommend the setting: dimension x,y,z NGX = 99 NGY = 83 NGZ = 180 SYSTEM = Bond determination POSCAR = mol Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 1 job : 0-new 1-cont 2-samecut ICHARG = 0 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 METAGGA= F non-selfconsistent MetaGGA calc. Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.87 20.73 44.89*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 700.0 eV augmentation charge cutoff NELM = 0; NELMIN= 2; NELMDL= 0 # of ELM steps EDIFF = 0.1E-03 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= 0 Vosko Wilk Nusair interpolation ROPT = -0.00025 -0.00025 -0.00025 -0.00025 Ionic relaxation EDIFFG = -.3E-01 stopping-criterion for IOM NSW = 1 number of steps for IOM NBLOCK = 1; KBLOCK = 1 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 = 2 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 =****** mass= -0.532E-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 = 12.01 1.00 16.00 63.55 Ionic Valenz ZVAL = 4.00 1.00 6.00 11.00 Atomic Wigner-Seitz radii RWIGS = -1.00 -1.00 -1.00 -1.00 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 2716.0000 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= T 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 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.15E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 17.50 118.11 Fermi-wavevector in a.u.,A,eV,Ry = 1.371349 2.591473 25.587074 1.880597 Thomas-Fermi vector in A = 2.497053 Write flags LWAVE = T write 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) 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 = BO GGA type LEXCH = 42 internal setting for exchange type VOSKOWN= 0 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution vdW DFT: LUSE_VDW = T switch on vdW DFT Zab_VDW =-.8491 correlation parameter PARAM1 =0.1833 PARAM2 =0.2200 PARAM3 =0.0000 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 RTIME = 0.100 relaxation time in fs 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 -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions using selective dynamics as specified on POSCAR 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 271 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 : 4620.73 direct lattice vectors reciprocal lattice vectors 15.250900000 0.000000000 0.000000000 0.065569901 -0.037856633 0.000000000 6.354520000 11.006400000 0.000000000 0.000000000 0.090856229 0.000000000 0.000000000 0.000000000 27.527700000 0.000000000 0.000000000 0.036327045 length of vectors 15.250900000 12.709082004 27.527700000 0.075713516 0.090856229 0.036327045 old parameters found on file WAVECAR: energy-cutoff : 400.00 volume of cell : 4620.73 direct lattice vectors reciprocal lattice vectors 15.250900000 0.000000000 0.000000000 0.065569901 -0.037856633 0.000000000 6.354520000 11.006400000 0.000000000 0.000000000 0.090856229 0.000000000 0.000000000 0.000000000 27.527700000 0.000000000 0.000000000 0.036327045 length of vectors k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.31264479 0.31209842 0.81401279 0.41901998 0.24854721 0.81008584 0.47416843 0.31256723 0.80717604 0.58301446 0.24706898 0.80337624 0.63519575 0.31534925 0.80757201 0.74317574 0.25411851 0.81174235 0.79436324 0.32040903 0.81570200 0.74000750 0.44938399 0.81513893 0.63344462 0.51213930 0.81124104 0.57877109 0.44781036 0.80812418 0.46930543 0.51444796 0.80655485 0.41752306 0.44498837 0.80818594 0.30963574 0.50660888 0.81170603 0.25713995 0.44134322 0.81437243 0.27328574 0.26143698 0.82105298 0.46191080 0.15040704 0.81628687 0.78373847 0.15599651 0.81800514 0.87570539 0.27215347 0.82350142 0.77916599 0.49952119 0.82344693 0.58938718 0.61052842 0.81698798 0.27006041 0.60483809 0.81793248 0.17674993 0.48877562 0.82394824 0.63365148 0.12681440 0.79716068 0.41851925 0.63383304 0.80458956 0.00000000 0.00000000 0.19999964 0.05555522 0.06666639 0.27539206 0.11111124 0.13333242 0.35078448 0.16626314 0.20082043 0.42683551 0.22114956 0.26888265 0.50221777 0.27536059 0.33815507 0.57872252 0.32967423 0.40573030 0.65618995 0.38141417 0.48029601 0.72829187 0.00000012 0.19999909 0.19999964 0.05555588 0.26666576 0.27539206 0.11111098 0.33333242 0.35078448 0.16620891 0.40124110 0.42686094 0.22130932 0.46920519 0.50274088 0.27617683 0.53682494 0.57981233 0.32957800 0.60944632 0.65548520 0.38149622 0.68278002 0.73431126 0.00000089 0.39999818 0.19999964 0.05555599 0.46666485 0.27539206 0.11111175 0.53333152 0.35078448 0.16607620 0.60112934 0.42689727 0.22116765 0.66838476 0.50295157 0.27537372 0.73673590 0.57891869 0.32945333 0.80681785 0.65511830 0.38320163 0.87753761 0.72924363 0.00000035 0.59999727 0.19999964 0.05555676 0.66666394 0.27539206 0.11111187 0.73333061 0.35078448 0.16596397 0.80105030 0.42696629 0.22096363 0.86834660 0.50262826 0.27534875 0.93629161 0.57829023 0.32839896 0.00722640 0.65263353 0.38400399 0.06987207 0.72769974 0.00000140 0.79999727 0.19999964 0.05555688 0.86666303 0.27539206 0.11111264 0.93332970 0.35078448 0.16631794 0.00058884 0.42683551 0.22099874 0.06836241 0.50251565 0.27513823 0.13777348 0.57772716 0.32891636 0.20661978 0.65356713 0.38289921 0.26549644 0.73030438 0.16666623 0.00000000 0.19999964 0.22222145 0.06666639 0.27539206 0.27777747 0.13333242 0.35078448 0.33287344 0.20106484 0.42670474 0.38752909 0.26922609 0.50226862 0.44188744 0.33762720 0.57853726 0.49527961 0.40935274 0.65333827 0.55376475 0.47619476 0.72707128 0.16666635 0.19999909 0.19999964 0.22222211 0.26666576 0.27539206 0.27777721 0.33333242 0.35078448 0.33263699 0.40133740 0.42679919 0.38754737 0.46914068 0.50262463 0.44228761 0.53747819 0.57866077 0.49499581 0.60919919 0.65501295 0.55184934 0.67990987 0.72824827 0.16666712 0.39999818 0.19999964 0.22222222 0.46666485 0.27539206 0.27777798 0.53333152 0.35078448 0.33258410 0.60113479 0.42686821 0.38765778 0.66877907 0.50257740 0.44190728 0.73711568 0.57878428 0.49557043 0.80873219 0.65344725 0.55179440 0.87442306 0.72953788 0.16666723 0.59999727 0.19999964 0.22222299 0.66666394 0.27539206 0.27777810 0.73333061 0.35078448 0.33293210 0.80093945 0.42689364 0.38791134 0.86878362 0.50266822 0.44205046 0.93769988 0.57835199 0.49639617 0.00754450 0.65362526 0.55207209 0.06958570 0.72970136 0.16666763 0.79999727 0.19999964 0.22222311 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6.34233000 8.10642000 15.93430000 7.61153000 8.90058000 17.99200000 8.85813000 9.66943000 20.07810000 16.52180000 6.60381000 5.50553000 17.79270000 7.33757000 7.58091000 19.06360000 8.07133000 9.65629000 20.33140000 8.81477000 11.75180000 6.34539000 9.55892000 13.83930000 7.60650000 10.31630000 15.91420000 2.52558000 0.08327130 17.97370000 3.77815000 0.83098000 20.05890000 17.79270000 8.80509000 5.50553000 19.06360000 9.53884000 7.58091000 20.33450000 10.27260000 9.65629000 15.24960000 0.00622226 11.75040000 1.26088000 0.75219800 13.82670000 2.52404000 1.51740000 15.90900000 3.79217000 2.28142000 17.97570000 5.01294000 3.02225000 20.04400000 -------------------------------------------------------------------------------------------------------- use parallel FFT for wavefunctions z direction half grid k-point 1 : 0.00000.00000.0000 plane waves: 41975 maximum and minimum number of plane-waves per node : 5253 5244 maximum number of plane-waves: 41975 maximum index in each direction: IXMAX= 24 IYMAX= 20 IZMAX= 44 IXMIN= -24 IYMIN= -20 IZMIN= 0 NGX is ok and might be reduce to 98 NGY is ok and might be reduce to 82 NGZ is ok and might be reduce to 178 real space projection operators: total allocation : 173917.84 KBytes max/ min on nodes : 22715.93 20750.68 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP on root node 374463. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 27850. kBytes fftplans : 55142. kBytes grid : 117225. kBytes one-center: 256. kBytes wavefun : 143990. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 41 NGZ = 89 (NGX =200 NGY =168 NGZ =360) gives a total of 178801 points charge density for first step will be calculated from the start-wavefunctions -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 791 Maximum index for augmentation-charges 1182 (set IRDMAX) -------------------------------------------------------------------------------------------------------- initial charge from wavefunction First call to EWALD: gamma= 0.106 Maximum number of real-space cells 3x 4x 2 Maximum number of reciprocal cells 3x 2x 4 FEWALD: cpu time 0.30: real time 0.30 ----------------------------------------- Iteration 1( 0) --------------------------------------- CHARGE: cpu time 0.96: real time 0.96 FORLOC: cpu time 6.42: real time 6.42 FORNL : cpu time 203.74: real time 204.28 STRESS: cpu time 596.93: real time 597.43 vdW kernel read from vdw_kernel.bindat 0.0000 0.2424 0.5071 0.7962 1.1119 1.4567 1.8333 2.2446 2.6937 3.1842 3.7199 4.3049 4.9438 5.6415 6.4036 7.2358 8.1446 9.1372 10.2212 11.4050 12.6979 14.1099 15.6519 17.3360 19.1751 21.1837 23.3773 25.7729 28.3892 31.2465 34.3669 37.7748 41.4965 45.5611 50.0000 FORCOR: cpu time 140.81: real time 141.37 FORHAR: cpu time 8.32: real time 8.32 MIXING: cpu time 0.40: real time 0.41 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 9586.53274 9586.53274 9586.53274 Ewald ************************************ 110.50004 -79.10072 25.30896 Hartree 5.57379 5.49424 -5.20320 -0.00146 0.00239 0.00656 E(xc) 676.44501 677.35487 677.66793 -0.17791 0.24553 -0.35194 Local -5194.45162 -5169.71135 5208.30474 -3.74032 1.45400 -5.05675 n-local 137.23671 129.33030 148.63855 9.52351 2.33975 7.54848 augment 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Kinetic 38.65229 47.29695 51.89463 4.28954 0.49780 1.87793 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total ************************************ 120.39339 -74.56125 29.33325 in kB 419445.09271419292.48350************ 41.74482 -25.85313 10.17092 external pressure = 121770.64 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 4620.73 direct lattice vectors reciprocal lattice vectors 15.250900000 0.000000000 0.000000000 0.065569901 -0.037856633 0.000000000 6.354520000 11.006400000 0.000000000 0.000000000 0.090856229 0.000000000 0.000000000 0.000000000 27.527700000 0.000000000 0.000000000 0.036327045 length of vectors 15.250900000 12.709082004 27.527700000 0.075713516 0.090856229 0.036327045 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.105E+01 0.114E+01 -.374E+01 -.199E+03 -.815E+02 0.172E+04 -.218E-01 -.728E-02 -.214E-01 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-26.873505 -5.507621 3572.168272 5.01294 3.02225 20.04400 -168.154818 -51.548105 5061.207519 ----------------------------------------------------------------------------------- total drift: -0.822997 0.054182 219.933078 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = 0.000000 eV energy without entropy= 0.000000 energy(sigma->0) = 0.000000 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 134.50: real time 134.88 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- writing wavefunctions LOOP+: cpu time 1105.53: real time 1116.20 4ORBIT: cpu time 0.00: real time 0.00 total amount of memory used by VASP on root node 374463. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 27850. kBytes fftplans : 55142. kBytes grid : 117225. kBytes one-center: 256. kBytes wavefun : 143990. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1271.000 User time (sec): 1263.977 System time (sec): 7.023 Elapsed time (sec): 1282.570 Maximum memory used (kb): 1369348. Average memory used (kb): 0. Minor page faults: 200713 Major page faults: 1070 Voluntary context switches: 2267