vasp.5.2.12 11Nov11 gamma-only executed on LinuxIFC date 2013.09.09 08:54:28 running on 24 nodes distr: one band on 24 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: config 1 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 0.304 0.317 0.814- 15 1.10 2 1.41 14 1.42 2 0.410 0.252 0.810- 16 1.09 1 1.41 3 1.44 64 2.24 3 0.466 0.315 0.807- 2 1.44 4 1.44 12 1.46 4 0.575 0.249 0.803- 23 1.34 3 1.44 5 1.45 104 2.21 5 0.628 0.316 0.808- 6 1.43 4 1.45 10 1.46 6 0.736 0.254 0.812- 17 1.09 7 1.41 5 1.43 144 2.27 7 0.788 0.319 0.816- 18 1.10 6 1.41 8 1.42 8 0.734 0.448 0.816- 19 1.09 9 1.41 7 1.42 112 2.30 9 0.628 0.512 0.812- 20 1.10 8 1.41 10 1.43 10 0.572 0.448 0.808- 9 1.43 11 1.45 5 1.46 72 2.26 11 0.463 0.516 0.807- 24 1.31 10 1.45 12 1.45 12 0.410 0.447 0.808- 13 1.43 11 1.45 3 1.46 32 2.25 13 0.302 0.510 0.812- 21 1.10 14 1.41 12 1.43 14 0.249 0.446 0.814- 22 1.09 13 1.41 1 1.42 232 2.30 15 0.264 0.267 0.821- 1 1.10 16 0.452 0.154 0.817- 2 1.09 17 0.776 0.155 0.818- 6 1.09 18 0.869 0.270 0.824- 7 1.10 19 0.774 0.497 0.824- 8 1.09 20 0.584 0.610 0.817- 9 1.10 21 0.263 0.608 0.818- 13 1.10 22 0.168 0.494 0.824- 14 1.09 23 0.625 0.128 0.795- 4 1.34 136 2.13 24 0.413 0.635 0.805- 11 1.31 40 2.03 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 61 2.54 68 2.54 236 2.54 100 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 69 2.54 237 2.54 28 2.55 101 2.55 229 2.55 37 2.55 61 2.55 68 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 2.58 31 0.329 0.406 0.656- 32 2.48 231 2.52 103 2.54 63 2.54 239 2.54 38 2.55 64 2.55 71 2.55 30 2.58 39 2.59 232 2.60 70 2.60 32 0.381 0.480 0.728- 12 2.25 39 2.45 31 2.48 104 2.54 71 2.55 240 2.55 232 2.57 40 2.58 72 2.60 64 2.71 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 2.54 245 2.54 69 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 2.54 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 0.329 0.610 0.655- 32 2.45 47 2.51 79 2.52 46 2.53 240 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 2.03 48 2.49 248 2.52 47 2.57 240 2.58 32 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 76 2.54 84 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 2.55 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 54 2.54 38 2.54 78 2.54 246 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 40 2.57 46 2.57 86 2.57 48 0.383 0.877 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 84 2.54 252 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 2.54 261 2.54 253 2.54 60 2.54 52 2.55 54 2.55 93 2.55 46 2.55 254 2.56 92 2.56 54 0.275 0.936 0.578- 55 2.53 86 2.54 46 2.54 255 2.54 254 2.54 61 2.54 53 2.55 47 2.55 94 2.55 262 2.56 93 2.56 62 2.56 55 0.329 0.007 0.653- 56 2.51 62 2.52 54 2.53 255 2.53 94 2.53 87 2.54 63 2.54 263 2.54 47 2.54 48 2.55 256 2.56 95 2.57 56 0.384 0.070 0.728- 48 2.45 64 2.48 55 2.51 95 2.52 88 2.52 256 2.53 63 2.54 96 2.57 264 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 28 2.54 228 2.54 61 2.55 261 2.55 27 2.55 59 2.56 99 2.56 61 0.221 0.068 0.502- 93 2.54 53 2.54 28 2.54 54 2.54 261 2.54 101 2.54 62 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 2.52 29 2.53 230 2.54 102 2.54 61 2.54 94 2.54 262 2.55 30 2.55 63 2.55 263 2.55 54 2.56 101 2.56 63 0.329 0.207 0.654- 64 2.51 30 2.52 103 2.53 263 2.54 55 2.54 31 2.54 56 2.54 95 2.54 231 2.54 62 2.55 264 2.55 102 2.56 64 0.383 0.266 0.730- 2 2.24 56 2.48 63 2.51 264 2.52 96 2.54 31 2.55 103 2.57 104 2.59 232 2.63 32 2.71 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 2.54 108 2.54 28 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 2.54 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 71 2.54 78 2.54 142 2.54 110 2.56 69 2.56 109 2.57 31 2.60 71 0.495 0.410 0.653- 104 2.42 78 2.49 72 2.53 39 2.54 79 2.54 70 2.54 110 2.54 32 2.55 31 2.55 111 2.57 143 2.58 103 2.59 72 0.553 0.476 0.727- 10 2.26 111 2.46 79 2.47 71 2.53 104 2.57 112 2.57 80 2.57 32 2.60 144 2.63 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 2.54 85 2.54 84 2.54 69 2.54 70 2.54 109 2.55 117 2.55 116 2.55 76 2.55 78 2.56 38 2.58 78 0.442 0.538 0.579- 71 2.49 86 2.53 38 2.54 46 2.54 118 2.54 85 2.54 70 2.54 110 2.55 77 2.56 117 2.56 79 2.58 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 2.58 111 2.59 40 2.65 80 0.552 0.680 0.728- 88 2.48 119 2.50 87 2.50 79 2.53 120 2.54 48 2.54 112 2.56 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 2.54 125 2.54 117 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 2.54 126 2.55 87 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 0.654- 80 2.50 94 2.51 95 2.54 55 2.54 79 2.54 127 2.54 86 2.55 47 2.55 126 2.55 88 2.56 48 2.56 119 2.57 88 0.552 0.874 0.730- 80 2.48 96 2.49 56 2.52 120 2.53 128 2.54 95 2.55 48 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 2.56 131 2.56 91 2.56 93 0.388 0.869 0.503- 101 2.54 133 2.54 61 2.54 125 2.54 85 2.54 100 2.55 86 2.55 53 2.55 132 2.55 92 2.55 94 2.56 54 2.56 94 0.442 0.938 0.579- 87 2.51 55 2.53 102 2.54 134 2.54 62 2.54 101 2.55 86 2.55 54 2.55 126 2.55 93 2.56 95 2.56 133 2.56 95 0.497 0.008 0.654- 103 2.51 56 2.52 87 2.54 127 2.54 102 2.54 135 2.54 96 2.54 63 2.54 88 2.55 134 2.55 94 2.56 55 2.57 96 0.553 0.070 0.730- 88 2.49 64 2.54 95 2.54 128 2.54 135 2.55 136 2.55 56 2.57 103 2.59 104 2.62 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 2.55 60 2.56 100 0.333 0.001 0.427- 92 2.54 132 2.54 60 2.54 140 2.54 28 2.54 101 2.54 68 2.55 93 2.55 67 2.55 99 2.55 139 2.56 61 2.56 101 0.388 0.068 0.502- 93 2.54 68 2.54 133 2.54 100 2.54 61 2.54 141 2.55 29 2.55 94 2.55 140 2.55 69 2.55 102 2.56 62 2.56 102 0.442 0.138 0.578- 69 2.54 95 2.54 94 2.54 70 2.54 62 2.54 103 2.54 30 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 2.43 95 2.51 70 2.52 63 2.53 31 2.54 102 2.54 135 2.54 142 2.55 64 2.57 143 2.57 71 2.59 96 2.59 104 0.546 0.279 0.724- 4 2.21 71 2.42 103 2.43 143 2.46 32 2.54 72 2.57 64 2.59 96 2.62 144 2.63 136 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 2.54 180 2.55 115 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 69 2.54 142 2.54 77 2.55 108 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 71 2.54 142 2.54 117 2.55 78 2.55 70 2.56 149 2.56 109 2.57 111 2.59 111 0.665 0.406 0.656- 72 2.46 151 2.51 183 2.53 119 2.54 144 2.54 118 2.55 143 2.55 71 2.57 150 2.58 79 2.59 110 2.59 112 2.62 112 0.720 0.479 0.733- 8 2.30 120 2.51 152 2.52 80 2.56 119 2.56 184 2.56 72 2.57 151 2.58 111 2.62 144 2.67 113 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 2.54 156 2.54 76 2.54 148 2.55 123 2.55 77 2.55 117 2.55 155 2.56 115 2.56 117 0.555 0.469 0.503- 125 2.53 157 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 0.580- 110 2.53 150 2.54 126 2.54 78 2.54 158 2.54 111 2.55 86 2.55 119 2.55 125 2.56 79 2.57 117 2.57 157 2.58 119 0.663 0.606 0.655- 80 2.50 151 2.52 111 2.54 126 2.54 120 2.54 159 2.54 79 2.55 118 2.55 127 2.55 112 2.56 87 2.57 158 2.57 120 0.719 0.677 0.729- 128 2.46 112 2.51 160 2.51 88 2.53 159 2.53 127 2.53 80 2.54 119 2.54 152 2.55 121 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 2.54 164 2.54 132 2.54 156 2.54 117 2.54 84 2.55 131 2.55 85 2.55 125 2.56 163 2.56 123 2.56 125 0.555 0.669 0.503- 117 2.53 157 2.54 165 2.54 85 2.54 93 2.54 133 2.55 132 2.55 126 2.55 124 2.56 118 2.56 164 2.56 86 2.56 126 0.609 0.736 0.579- 127 2.54 118 2.54 119 2.54 158 2.54 166 2.54 86 2.55 87 2.55 94 2.55 125 2.55 133 2.55 134 2.56 165 2.57 127 0.663 0.808 0.653- 134 2.51 120 2.53 95 2.54 126 2.54 128 2.54 87 2.54 135 2.54 159 2.54 166 2.54 167 2.55 119 2.55 88 2.56 128 0.720 0.871 0.729- 120 2.46 160 2.51 136 2.53 167 2.53 168 2.53 127 2.54 135 2.54 88 2.54 96 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 2.57 132 0.500 0.801 0.427- 140 2.54 100 2.54 124 2.54 164 2.54 172 2.54 92 2.54 133 2.55 125 2.55 139 2.55 93 2.55 171 2.56 131 2.57 133 0.555 0.869 0.503- 165 2.54 101 2.54 173 2.54 93 2.54 141 2.54 125 2.55 140 2.55 132 2.55 126 2.55 134 2.56 172 2.56 94 2.56 134 0.609 0.938 0.579- 127 2.51 174 2.54 142 2.54 166 2.54 94 2.54 102 2.55 141 2.55 95 2.55 133 2.56 126 2.56 173 2.56 135 2.57 135 0.663 0.007 0.655- 175 2.52 143 2.53 95 2.54 142 2.54 128 2.54 103 2.54 167 2.54 127 2.54 96 2.55 174 2.56 134 2.57 136 2.59 136 0.720 0.069 0.733- 23 2.13 168 2.51 128 2.53 144 2.54 96 2.55 176 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 2.55 68 2.55 101 2.55 108 2.55 141 2.55 107 2.55 179 2.56 139 2.56 141 0.554 0.069 0.502- 109 2.54 108 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 2.56 142 0.609 0.138 0.579- 174 2.54 135 2.54 134 2.54 109 2.54 110 2.54 182 2.54 70 2.54 102 2.55 103 2.55 143 2.55 141 2.56 181 2.57 143 0.664 0.206 0.654- 104 2.46 175 2.51 135 2.53 144 2.53 110 2.54 183 2.54 111 2.55 142 2.55 182 2.56 103 2.57 71 2.58 136 2.64 144 0.723 0.267 0.730- 6 2.27 176 2.50 183 2.51 184 2.53 143 2.53 111 2.54 136 2.54 72 2.63 104 2.63 112 2.67 145 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 2.56 150 2.57 150 0.776 0.337 0.579- 183 2.53 190 2.53 110 2.53 222 2.53 158 2.53 118 2.54 182 2.54 157 2.54 149 2.57 189 2.57 151 2.58 111 2.58 151 0.829 0.408 0.655- 184 2.51 111 2.51 152 2.52 119 2.52 158 2.54 159 2.55 183 2.55 223 2.55 191 2.55 150 2.58 112 2.58 190 2.59 152 0.886 0.476 0.729- 192 2.49 160 2.51 159 2.52 151 2.52 112 2.52 224 2.53 191 2.53 120 2.55 184 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 2.54 149 2.54 148 2.54 188 2.54 124 2.54 116 2.54 163 2.55 157 2.55 117 2.56 195 2.56 155 2.56 157 0.721 0.469 0.503- 117 2.54 125 2.54 189 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 2.53 151 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 2.54 127 2.54 119 2.54 151 2.55 191 2.55 158 2.55 160 2.56 198 2.56 160 0.885 0.674 0.730- 200 2.51 128 2.51 152 2.51 120 2.51 192 2.51 168 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 2.55 124 2.56 164 2.56 164 0.666 0.601 0.427- 156 2.54 196 2.54 204 2.54 124 2.54 172 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 2.54 197 2.54 157 2.54 172 2.54 173 2.55 164 2.55 158 2.55 166 2.56 204 2.56 126 2.57 166 0.776 0.737 0.579- 159 2.52 173 2.54 206 2.54 134 2.54 127 2.54 126 2.54 198 2.54 158 2.55 174 2.55 167 2.55 165 2.56 205 2.56 167 0.830 0.807 0.654- 174 2.52 128 2.53 175 2.53 199 2.53 207 2.54 159 2.54 135 2.54 127 2.55 168 2.55 160 2.55 166 2.55 206 2.56 168 0.885 0.873 0.730- 200 2.49 136 2.51 160 2.52 176 2.53 208 2.53 175 2.53 128 2.53 167 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 2.54 133 2.54 181 2.54 166 2.54 141 2.54 205 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 2.53 142 2.54 134 2.54 182 2.54 166 2.55 206 2.55 181 2.55 173 2.56 135 2.56 175 2.57 213 2.57 175 0.828 0.008 0.655- 176 2.49 143 2.51 135 2.52 168 2.53 167 2.53 183 2.55 207 2.55 182 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 2.50 216 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 2.54 140 2.54 148 2.54 173 2.54 108 2.55 181 2.55 147 2.55 141 2.55 219 2.56 179 2.56 181 0.721 0.069 0.503- 213 2.54 221 2.54 149 2.54 173 2.54 141 2.54 148 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 2.54 149 2.54 142 2.54 175 2.55 143 2.56 183 2.56 181 2.56 221 2.56 183 0.830 0.207 0.654- 144 2.51 150 2.53 111 2.53 223 2.53 176 2.53 215 2.53 143 2.54 184 2.55 151 2.55 175 2.55 182 2.56 222 2.56 184 0.886 0.275 0.729- 151 2.51 224 2.51 216 2.53 144 2.53 223 2.54 183 2.55 152 2.56 112 2.56 176 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 0.887 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 2.56 150 2.57 190 0.942 0.338 0.579- 223 2.52 158 2.53 150 2.53 197 2.54 262 2.54 191 2.54 222 2.54 198 2.54 230 2.55 189 2.56 229 2.57 151 2.59 191 0.996 0.407 0.653- 198 2.52 152 2.53 263 2.53 224 2.54 190 2.54 192 2.54 223 2.54 159 2.55 199 2.55 230 2.55 231 2.55 151 2.55 192 0.050 0.476 0.729- 152 2.49 160 2.51 232 2.52 199 2.52 231 2.53 264 2.53 191 2.54 200 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 2.54 164 2.54 236 2.54 204 2.54 228 2.54 188 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 2.54 190 2.54 204 2.54 157 2.54 165 2.54 205 2.54 189 2.54 237 2.55 196 2.55 236 2.56 198 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 2.54 166 2.54 158 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 2.52 200 2.53 167 2.53 159 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 2.49 160 2.51 207 2.53 240 2.53 199 2.53 232 2.53 208 2.53 239 2.54 192 2.55 201 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 2.54 164 2.54 236 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 2.54 173 2.54 165 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 2.54 174 2.55 207 2.55 167 2.56 205 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 2.54 206 2.55 208 2.55 175 2.55 239 2.56 168 2.56 208 0.050 0.876 0.729- 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- 180 2.54 252 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 2.54 181 2.54 253 2.54 206 2.54 220 2.54 221 2.54 205 2.54 245 2.55 212 2.55 214 2.56 252 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 2.53 183 2.53 255 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 2.52 184 2.53 223 2.53 256 2.53 224 2.53 208 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 2.54 188 2.54 213 2.54 253 2.54 220 2.55 214 2.55 260 2.55 222 2.55 182 2.56 222 0.942 0.138 0.578- 215 2.52 182 2.53 150 2.53 189 2.54 262 2.54 190 2.54 254 2.54 214 2.55 223 2.55 221 2.55 183 2.56 261 2.56 223 0.996 0.207 0.654- 190 2.52 216 2.53 183 2.53 224 2.53 263 2.54 215 2.54 184 2.54 255 2.54 191 2.54 151 2.55 222 2.55 262 2.56 224 0.050 0.275 0.729- 264 2.50 184 2.51 152 2.53 256 2.53 223 2.53 216 2.53 191 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 2.54 188 2.54 28 2.54 196 2.54 236 2.54 60 2.54 229 2.55 260 2.55 189 2.55 235 2.55 227 2.56 27 2.56 229 0.054 0.269 0.502- 262 2.53 236 2.54 197 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 2.53 198 2.54 237 2.54 30 2.54 62 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 31 2.52 239 2.52 192 2.53 238 2.53 199 2.54 63 2.54 191 2.55 263 2.56 30 2.57 232 2.58 230 2.58 232 0.214 0.477 0.733- 14 2.30 192 2.52 200 2.53 239 2.56 32 2.57 240 2.57 231 2.58 264 2.58 31 2.60 64 2.63 233 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 2.55 236 2.56 196 2.56 236 1.000 0.401 0.427- 229 2.54 204 2.54 196 2.54 244 2.54 36 2.54 228 2.54 28 2.54 237 2.55 243 2.55 197 2.56 35 2.56 235 2.56 237 0.055 0.469 0.502- 230 2.54 244 2.54 245 2.54 29 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- 231 2.53 30 2.53 246 2.53 230 2.53 198 2.54 38 2.54 206 2.54 245 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 0.213 0.680 0.729- 208 2.49 239 2.50 247 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 2.55 244 2.56 204 2.56 244 0.999 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 2.55 243 2.56 43 2.56 245 0.055 0.669 0.503- 253 2.54 37 2.54 237 2.54 45 2.54 252 2.54 205 2.55 213 2.55 244 2.55 238 2.55 44 2.55 246 2.56 206 2.56 246 0.109 0.736 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 39 2.54 46 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- 244 2.54 212 2.54 220 2.54 260 2.54 44 2.54 245 2.54 52 2.54 253 2.55 259 2.55 213 2.56 251 2.56 51 2.56 253 0.054 0.869 0.503- 245 2.54 213 2.54 261 2.54 53 2.54 221 2.54 254 2.54 260 2.54 45 2.55 246 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 2.54 215 2.54 54 2.54 253 2.54 222 2.54 214 2.54 246 2.55 46 2.55 262 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 2.54 223 2.54 254 2.54 256 2.55 47 2.55 216 2.56 256 0.216 0.075 0.729- 248 2.51 264 2.52 56 2.53 216 2.53 48 2.53 224 2.53 263 2.54 255 2.55 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 2.54 253 2.54 188 2.54 228 2.55 227 2.55 221 2.55 259 2.56 59 2.56 261 0.054 0.068 0.502- 254 2.54 228 2.54 221 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 2.56 262 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 63 2.54 255 2.54 256 2.54 223 2.54 55 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 = config 1 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) 0.30365387 0.31661415 0.81420335 0.40997787 0.25199383 0.81021945 0.46597883 0.31496199 0.80713848 0.57468681 0.24875816 0.80272400 0.62782087 0.31575426 0.80757212 0.73583193 0.25362894 0.81186688 0.78761808 0.31910819 0.81615628 0.73422869 0.44804801 0.81567487 0.62766008 0.51163076 0.81175750 0.57228244 0.44826023 0.80838759 0.46275927 0.51593649 0.80684456 0.41015774 0.44740937 0.80834122 0.30225406 0.51003729 0.81179981 0.24881131 0.44586753 0.81441143 0.26363279 0.26663881 0.82110618 0.45207574 0.15387757 0.81650065 0.77594575 0.15547602 0.81804498 0.86910119 0.26992194 0.82367314 0.77394628 0.49738049 0.82426794 0.58402466 0.61007993 0.81744754 0.26336354 0.60835110 0.81790132 0.16847267 0.49403918 0.82406090 0.62453779 0.12831218 0.79546844 0.41278323 0.63523936 0.80505551 0.00000000 0.00000000 0.19999964 0.05555522 0.06666639 0.27539206 0.11111124 0.13333242 0.35078448 0.16621902 0.20086623 0.42682393 0.22111775 0.26888055 0.50220286 0.27533254 0.33808388 0.57868304 0.32936981 0.40579074 0.65609546 0.38127808 0.47991965 0.72794335 0.00000012 0.19999909 0.19999964 0.05555588 0.26666576 0.27539206 0.11111098 0.33333242 0.35078448 0.16617230 0.40128069 0.42685623 0.22126747 0.46921508 0.50275108 0.27614462 0.53680074 0.57977633 0.32941469 0.60954210 0.65541303 0.38102077 0.68294682 0.73429566 0.00000089 0.39999818 0.19999964 0.05555599 0.46666485 0.27539206 0.11111175 0.53333152 0.35078448 0.16607112 0.60111891 0.42688104 0.22118953 0.66840863 0.50293562 0.27536131 0.73683209 0.57890539 0.32939962 0.80689102 0.65517311 0.38321644 0.87744796 0.72938510 0.00000035 0.59999727 0.19999964 0.05555676 0.66666394 0.27539206 0.11111187 0.73333061 0.35078448 0.16597322 0.80106259 0.42694498 0.22096563 0.86840303 0.50260011 0.27543040 0.93631530 0.57830651 0.32850416 0.00718229 0.65272592 0.38423584 0.06987233 0.72778077 0.00000140 0.79999727 0.19999964 0.05555688 0.86666303 0.27539206 0.11111264 0.93332970 0.35078448 0.16630396 0.00061759 0.42680854 0.22097022 0.06840847 0.50249336 0.27514863 0.13771507 0.57773092 0.32887917 0.20651285 0.65352678 0.38299553 0.26554941 0.72987908 0.16666623 0.00000000 0.19999964 0.22222145 0.06666639 0.27539206 0.27777747 0.13333242 0.35078448 0.33286734 0.20105878 0.42669531 0.38753373 0.26915891 0.50227962 0.44182757 0.33756949 0.57850719 0.49518026 0.40956205 0.65313275 0.55308422 0.47641239 0.72728069 0.16666635 0.19999909 0.19999964 0.22222211 0.26666576 0.27539206 0.27777721 0.33333242 0.35078448 0.33262530 0.40133803 0.42681260 0.38755357 0.46915201 0.50261811 0.44223586 0.53755672 0.57863872 0.49487373 0.60924530 0.65519149 0.55183793 0.67950326 0.72846723 0.16666712 0.39999818 0.19999964 0.22222222 0.46666485 0.27539206 0.27777798 0.53333152 0.35078448 0.33259880 0.60115853 0.42686469 0.38766550 0.66884107 0.50258643 0.44194583 0.73710848 0.57888605 0.49560441 0.80867430 0.65367010 0.55190690 0.87419672 0.72977241 0.16666723 0.59999727 0.19999964 0.22222299 0.66666394 0.27539206 0.27777810 0.73333061 0.35078448 0.33297598 0.80095235 0.42689346 0.38793708 0.86881862 0.50271861 0.44215841 0.93767657 0.57853265 0.49669603 0.00754190 0.65401284 0.55253305 0.06966069 0.73046370 0.16666763 0.79999727 0.19999964 0.22222311 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0.88888988 0.66666394 0.27539206 0.94444498 0.73333061 0.35078448 0.99940121 0.80088620 0.42689768 0.05418132 0.86852629 0.50269642 0.10827286 0.93730769 0.57805706 0.16247151 0.00757946 0.65291126 0.21634250 0.07547187 0.72867795 0.83333451 0.79999727 0.19999964 0.88889000 0.86666303 0.27539206 0.94444510 0.93332970 0.35078448 0.99965117 0.00058949 0.42684184 0.05419265 0.06838870 0.50225653 0.10812016 0.13790560 0.57789207 0.16230811 0.20734226 0.65304560 0.21422504 0.27472181 0.72821715 position of ions in cartesian coordinates (Angst): 6.64292583 3.48478201 22.41314547 7.85383132 2.77354493 22.30347796 9.10802886 3.46659767 22.21866603 10.34522982 2.73793177 22.09714558 11.58130009 3.47531767 22.23060296 12.83378933 2.79154152 22.34882780 14.03966391 3.51223241 22.46690523 14.04477832 4.93139563 22.45365304 12.82354895 5.63121281 22.34581698 11.57630090 4.93373144 22.25305104 10.33602417 5.67860340 22.21057505 9.09834641 4.92436651 22.25177460 7.85068860 5.61367448 22.34698167 6.62787055 4.90739634 22.41887357 5.71499895 2.93473339 22.60316464 7.87238008 1.69363812 22.47638488 12.82184646 1.71123126 22.51889686 14.96979972 2.97086884 22.67382716 14.96399158 5.47436857 22.69020071 12.78366684 6.71478372 22.50245061 7.88231026 6.69575559 22.51494208 5.70874167 5.43759287 22.68450122 10.34012577 1.41225517 21.89741660 10.33195696 6.99169853 22.16132647 0.00000000 0.00000000 5.50553000 1.27090000 0.73375700 7.58091000 2.54181000 1.46751000 9.65629000 3.81139822 2.21081412 11.74948107 5.08085153 2.95940687 13.82448975 6.34742976 3.72108642 15.92981309 7.60179139 4.46629520 18.06079898 8.86449298 5.28218768 20.03860608 1.27090000 2.20127000 5.50553000 2.54181000 2.93503000 7.58091000 3.81271000 3.66879000 9.65629000 5.08422329 4.41665579 11.75037029 6.35616465 5.16436887 13.83958094 7.62256503 5.90824370 15.95990893 8.89721793 6.70886414 18.04201316 10.15070886 7.51678587 20.21347077 2.54181000 4.40254000 5.50553000 3.81271000 5.13630000 7.58091000 5.08362000 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2.21243717 11.74608470 15.24216644 2.95829210 13.82845780 16.50723818 3.71865629 15.92606303 17.78396941 4.48153840 17.98598437 3.78482936 5.23818586 20.06587298 11.43810000 2.20127000 5.50553000 12.70900000 2.93503000 7.58091000 13.98000000 3.66879000 9.65629000 15.25132097 4.41464968 11.75147302 16.51546023 5.16004519 13.83467722 17.78952594 5.91418823 15.91857252 19.05276112 6.69010552 18.00165620 5.04504072 7.45180248 20.07145093 12.70900000 4.40254000 5.50553000 13.98000000 5.13630000 7.58091000 15.25090000 5.87006000 9.65629000 16.52240490 6.61600652 11.75285830 17.78622432 7.36269368 13.83397997 19.05608821 8.11438697 15.92215595 20.32444771 8.89098956 17.99157576 6.32885489 9.63716904 20.08069882 13.98000000 6.60381000 5.50553000 15.25090000 7.33757000 7.58091000 16.52180000 8.07133000 9.65629000 17.79279698 8.81909707 11.75148688 19.05715483 9.56433003 13.83618584 20.31406008 10.32073466 15.92854379 15.24112935 0.07993705 17.98099939 1.24917337 0.82902693 20.06142382 15.25090000 8.80509000 5.50553000 16.52180000 9.53884000 7.58091000 17.79270000 10.27260000 9.65629000 12.71112738 0.00916547 11.75094477 13.97503229 0.75843148 13.83083407 15.23784727 1.51684419 15.91672103 16.50501198 2.28346027 17.99384829 2.51542519 3.02375538 20.06221366 12.70900000 0.00000000 5.50553000 13.98000000 0.73375700 7.58091000 15.25090000 1.46751000 9.65629000 16.52137719 2.21209848 11.75095682 2.53408313 2.96104851 13.83018697 3.80872033 3.71954874 15.91675267 5.08114525 4.49122584 18.02932337 6.30262864 5.25368194 20.16648141 13.98000000 2.20127000 5.50553000 15.25090000 2.93503000 7.58091000 16.52180000 3.66879000 9.65629000 17.79275930 4.41522112 11.74962881 3.81228170 5.16007900 13.82980423 5.07996538 5.91188951 15.93464885 6.34516981 6.67465053 18.03180850 7.57479771 7.48507293 20.05527633 15.25090000 4.40254000 5.50553000 16.52180000 5.13630000 7.58091000 17.79270000 5.87006000 9.65629000 19.06319701 6.61654193 11.75221233 5.08094337 7.35977421 13.83432778 6.34275353 8.10591872 15.93262450 7.61068975 8.90075182 17.99095776 8.85544058 9.67132099 20.07762169 16.52180000 6.60381000 5.50553000 17.79270000 7.33757000 7.58091000 19.06360000 8.07133000 9.65629000 20.33101526 8.81487390 11.75151134 6.34538165 9.55934777 13.83807632 7.60739899 10.31638337 15.91258144 2.52600065 0.08342256 17.97314539 3.77900527 0.83067360 20.05882804 17.79270000 8.80509000 5.50553000 19.06360000 9.53884000 7.58091000 20.33450000 10.27260000 9.65629000 15.24932597 0.00648817 11.74997398 1.26106410 0.75271337 13.82596705 2.52525360 1.51784417 15.90803941 3.79290524 2.28209187 17.97684331 5.01284995 3.02369816 20.04614312 -------------------------------------------------------------------------------------------------------- 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 : 1753 1746 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 : 173914.87 KBytes max/ min on nodes : 8723.17 6894.45 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 150746. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 10670. kBytes fftplans : 19591. kBytes grid : 42391. kBytes one-center: 85. kBytes wavefun : 48009. 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 614 Maximum index for augmentation-charges 842 (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 0.43: real time 0.43 ----------------------------------------- Iteration 1( 0) --------------------------------------- CHARGE: cpu time 0.87: real time 0.87 FORLOC: cpu time 4.97: real time 4.97 FORNL : cpu time 143.20: real time 144.06 STRESS: cpu time 423.87: real time 424.88 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 93.27: real time 93.35 FORHAR: cpu time 6.57: real time 6.58 MIXING: cpu time 0.23: real time 0.23 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 ************************************ 120.95566 -57.45869 34.94030 Hartree 70.95828 71.15271 -68.40460 0.16699 -0.05605 0.00421 E(xc) 694.31800 691.91506 696.24630 -1.45179 1.38003 -0.53619 Local -18641.64444-18678.03183 19025.32997 -28.00131 21.52608 -2.51792 n-local 848.20268 898.46862 850.96852 22.72128 -20.99867 4.98267 augment 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Kinetic 152.86964 172.21832 159.81261 5.22900 -3.63232 1.80897 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total ************************************ 119.61983 -59.23963 38.68204 in kB 415021.74539414867.93717************ 41.47659 -20.54056 13.41248 external pressure = 120531.79 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 ----------------------------------------------------------------------------------------------- 0.806E+00 0.248E-01 -.120E+02 -.199E+03 -.805E+02 0.172E+04 -.352E-02 -.817E-03 -.248E-01 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-29.576596 -9.373031 3550.175967 5.01285 3.02370 20.04614 -172.305094 -58.238981 5024.807791 ----------------------------------------------------------------------------------- total drift: 2.690905 1.155573 77.478610 -------------------------------------------------------------------------------------------------------- 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 86.90: real time 86.94 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- writing wavefunctions LOOP+: cpu time 789.95: real time 804.98 4ORBIT: cpu time 0.00: real time 0.00 total amount of memory used by VASP on root node 150746. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 10670. kBytes fftplans : 19591. kBytes grid : 42391. kBytes one-center: 85. kBytes wavefun : 48009. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 916.734 User time (sec): 904.688 System time (sec): 12.045 Elapsed time (sec): 934.300 Maximum memory used (kb): 581916. Average memory used (kb): 0. Minor page faults: 242847 Major page faults: 4 Voluntary context switches: 110120