vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jul 9 2021 09:17:53) complex executed on LinuxIFC date 2022.01.06 15:25:54 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORES_PER_BAND= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Sr_sv 07Sep2000 POTCAR: PAW_PBE V 08Apr2002 POTCAR: PAW_PBE O 08Apr2002 ----------------------------------------------------------------------------- | | | 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 to set | | NCORE= 4 - approx SQRT( number of cores) | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient | | on modern multi-core architectures or massively parallel machines. | | Do your own testing !!!! | | Unfortunately you need to use the default for GW and RPA calculations. | | (for HF NCORE is supported but not extensively tested yet) | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Sr_sv 07Sep2000 VRHFIN =Sr: 4s4p5s LEXCH = PE EATOM = 843.0319 eV, 61.9611 Ry TITEL = PAW_PBE Sr_sv 07Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.200 partial core radius POMASS = 87.620; ZVAL = 10.000 mass and valenz RCORE = 2.500 outmost cutoff radius RWIGS = 4.040; RWIGS = 2.138 wigner-seitz radius (au A) ENMAX = 229.353; ENMIN = 172.014 eV RCLOC = 2.201 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 366.804 DEXC = 0.000 RMAX = 2.547 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.562 radius for radial grids RDEPT = 2.128 core radius for aug-charge Atomic configuration 10 entries n l j E occ. 1 0 0.50 -15934.8930 2.0000 2 0 0.50 -2157.6250 2.0000 2 1 1.50 -1917.0034 6.0000 3 0 0.50 -333.7288 2.0000 3 1 1.50 -256.0992 6.0000 3 2 2.50 -127.9971 10.0000 4 0 0.50 -40.8953 2.0000 5 0 0.50 -3.5257 1.9990 4 1 1.50 -22.8179 6.0000 4 2 1.50 -1.2815 0.0010 Description l E TYP RCUT TYP RCUT 0 -40.8953213 23 2.480 0 -3.5257161 23 2.480 1 -22.8178632 23 2.500 1 -24.1784458 23 2.500 2 -1.2814598 23 2.500 2 0.2279365 23 2.500 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 non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE V 08Apr2002 VRHFIN =V: p6 d4 s1 LEXCH = PE EATOM = 170.8679 eV, 12.5584 Ry TITEL = PAW_PBE V 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.000 partial core radius POMASS = 50.941; ZVAL = 5.000 mass and valenz RCORE = 2.700 outmost cutoff radius RWIGS = 2.500; RWIGS = 1.323 wigner-seitz radius (au A) ENMAX = 192.543; ENMIN = 144.408 eV RCLOC = 1.779 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.662 DEXC = 0.000 RMAX = 2.768 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.762 radius for radial grids RDEPT = 2.240 core radius for aug-charge Atomic configuration 9 entries n l j E occ. 1 0 0.50 -5360.7193 2.0000 2 0 0.50 -598.4546 2.0000 2 1 1.50 -499.0155 6.0000 3 0 0.50 -66.5711 2.0000 3 1 1.50 -40.5282 6.0000 3 2 2.50 -2.4291 4.0000 4 0 0.50 -3.8743 1.0000 4 1 0.50 -2.7212 0.0000 4 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -2.4290901 23 2.700 2 -3.7896727 23 2.700 0 -3.8742752 23 2.700 0 27.2116520 23 2.700 1 -2.7211652 23 2.700 1 27.2116520 23 2.700 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 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 PAW_PBE Sr_sv 07Sep2000 : energy of atom 1 EATOM= -843.0319 kinetic energy error for atom= 0.0032 (will be added to EATOM!!) PAW_PBE V 08Apr2002 : energy of atom 2 EATOM= -170.8679 kinetic energy error for atom= 0.0010 (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!!) POSCAR: SrVO3 positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.000 0.000 0.000- 3 2.69 3 2.69 3 2.69 3 2.69 5 2.73 5 2.73 5 2.73 5 2.73 4 2.76 4 2.76 4 2.76 4 2.76 2 3.34 2 3.34 2 3.34 2 3.34 2 0.500 0.500 0.500- 4 1.89 4 1.89 5 1.92 5 1.92 3 1.98 3 1.98 1 3.34 1 3.34 1 3.34 1 3.34 1 3.34 1 3.34 1 3.34 1 3.34 3 0.500 0.500 0.000- 2 1.98 2 1.98 1 2.69 1 2.69 1 2.69 1 2.69 4 0.000 0.500 0.500- 2 1.89 2 1.89 1 2.76 1 2.76 1 2.76 1 2.76 5 0.500 0.000 0.500- 2 1.92 2 1.92 1 2.73 1 2.73 1 2.73 1 2.73 LATTYP: Found a simple orthorhombic cell. ALAT = 3.7700000000 B/A-ratio = 1.0191220159 C/A-ratio = 1.0503978780 Lattice vectors: A1 = ( 3.7700000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 3.8420900000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 3.9600000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 8 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry D_2h. Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 8 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry D_2h. Subroutine INISYM returns: Found 8 space group operations (whereof 8 operations are pure point group operations), and found 1 'primitive' translations KPOINTS: Automatic Mesh Automatic generation of k-mesh. Space group operators: irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 4 -1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 5 1.000000 179.999999 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 6 -1.000000 179.999999 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 7 1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 -1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Subroutine IBZKPT returns following result: =========================================== Found 125 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.111111 0.000000 0.000000 2.000000 0.222222 0.000000 0.000000 2.000000 0.333333 0.000000 0.000000 2.000000 0.444444 0.000000 0.000000 2.000000 0.000000 0.111111 0.000000 2.000000 0.111111 0.111111 0.000000 4.000000 0.222222 0.111111 0.000000 4.000000 0.333333 0.111111 0.000000 4.000000 0.444444 0.111111 0.000000 4.000000 0.000000 0.222222 0.000000 2.000000 0.111111 0.222222 0.000000 4.000000 0.222222 0.222222 0.000000 4.000000 0.333333 0.222222 0.000000 4.000000 0.444444 0.222222 0.000000 4.000000 0.000000 0.333333 0.000000 2.000000 0.111111 0.333333 0.000000 4.000000 0.222222 0.333333 0.000000 4.000000 0.333333 0.333333 0.000000 4.000000 0.444444 0.333333 0.000000 4.000000 0.000000 0.444444 0.000000 2.000000 0.111111 0.444444 0.000000 4.000000 0.222222 0.444444 0.000000 4.000000 0.333333 0.444444 0.000000 4.000000 0.444444 0.444444 0.000000 4.000000 0.000000 0.000000 0.111111 2.000000 0.111111 0.000000 0.111111 4.000000 0.222222 0.000000 0.111111 4.000000 0.333333 0.000000 0.111111 4.000000 0.444444 0.000000 0.111111 4.000000 0.000000 0.111111 0.111111 4.000000 0.111111 0.111111 0.111111 8.000000 0.222222 0.111111 0.111111 8.000000 0.333333 0.111111 0.111111 8.000000 0.444444 0.111111 0.111111 8.000000 0.000000 0.222222 0.111111 4.000000 0.111111 0.222222 0.111111 8.000000 0.222222 0.222222 0.111111 8.000000 0.333333 0.222222 0.111111 8.000000 0.444444 0.222222 0.111111 8.000000 0.000000 0.333333 0.111111 4.000000 0.111111 0.333333 0.111111 8.000000 0.222222 0.333333 0.111111 8.000000 0.333333 0.333333 0.111111 8.000000 0.444444 0.333333 0.111111 8.000000 0.000000 0.444444 0.111111 4.000000 0.111111 0.444444 0.111111 8.000000 0.222222 0.444444 0.111111 8.000000 0.333333 0.444444 0.111111 8.000000 0.444444 0.444444 0.111111 8.000000 0.000000 0.000000 0.222222 2.000000 0.111111 0.000000 0.222222 4.000000 0.222222 0.000000 0.222222 4.000000 0.333333 0.000000 0.222222 4.000000 0.444444 0.000000 0.222222 4.000000 0.000000 0.111111 0.222222 4.000000 0.111111 0.111111 0.222222 8.000000 0.222222 0.111111 0.222222 8.000000 0.333333 0.111111 0.222222 8.000000 0.444444 0.111111 0.222222 8.000000 0.000000 0.222222 0.222222 4.000000 0.111111 0.222222 0.222222 8.000000 0.222222 0.222222 0.222222 8.000000 0.333333 0.222222 0.222222 8.000000 0.444444 0.222222 0.222222 8.000000 0.000000 0.333333 0.222222 4.000000 0.111111 0.333333 0.222222 8.000000 0.222222 0.333333 0.222222 8.000000 0.333333 0.333333 0.222222 8.000000 0.444444 0.333333 0.222222 8.000000 0.000000 0.444444 0.222222 4.000000 0.111111 0.444444 0.222222 8.000000 0.222222 0.444444 0.222222 8.000000 0.333333 0.444444 0.222222 8.000000 0.444444 0.444444 0.222222 8.000000 0.000000 0.000000 0.333333 2.000000 0.111111 0.000000 0.333333 4.000000 0.222222 0.000000 0.333333 4.000000 0.333333 0.000000 0.333333 4.000000 0.444444 0.000000 0.333333 4.000000 0.000000 0.111111 0.333333 4.000000 0.111111 0.111111 0.333333 8.000000 0.222222 0.111111 0.333333 8.000000 0.333333 0.111111 0.333333 8.000000 0.444444 0.111111 0.333333 8.000000 0.000000 0.222222 0.333333 4.000000 0.111111 0.222222 0.333333 8.000000 0.222222 0.222222 0.333333 8.000000 0.333333 0.222222 0.333333 8.000000 0.444444 0.222222 0.333333 8.000000 0.000000 0.333333 0.333333 4.000000 0.111111 0.333333 0.333333 8.000000 0.222222 0.333333 0.333333 8.000000 0.333333 0.333333 0.333333 8.000000 0.444444 0.333333 0.333333 8.000000 0.000000 0.444444 0.333333 4.000000 0.111111 0.444444 0.333333 8.000000 0.222222 0.444444 0.333333 8.000000 0.333333 0.444444 0.333333 8.000000 0.444444 0.444444 0.333333 8.000000 0.000000 0.000000 0.444444 2.000000 0.111111 0.000000 0.444444 4.000000 0.222222 0.000000 0.444444 4.000000 0.333333 0.000000 0.444444 4.000000 0.444444 0.000000 0.444444 4.000000 0.000000 0.111111 0.444444 4.000000 0.111111 0.111111 0.444444 8.000000 0.222222 0.111111 0.444444 8.000000 0.333333 0.111111 0.444444 8.000000 0.444444 0.111111 0.444444 8.000000 0.000000 0.222222 0.444444 4.000000 0.111111 0.222222 0.444444 8.000000 0.222222 0.222222 0.444444 8.000000 0.333333 0.222222 0.444444 8.000000 0.444444 0.222222 0.444444 8.000000 0.000000 0.333333 0.444444 4.000000 0.111111 0.333333 0.444444 8.000000 0.222222 0.333333 0.444444 8.000000 0.333333 0.333333 0.444444 8.000000 0.444444 0.333333 0.444444 8.000000 0.000000 0.444444 0.444444 4.000000 0.111111 0.444444 0.444444 8.000000 0.222222 0.444444 0.444444 8.000000 0.333333 0.444444 0.444444 8.000000 0.444444 0.444444 0.444444 8.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.029472 0.000000 0.000000 2.000000 0.058945 0.000000 0.000000 2.000000 0.088417 0.000000 0.000000 2.000000 0.117890 0.000000 0.000000 2.000000 0.000000 0.028919 0.000000 2.000000 0.029472 0.028919 0.000000 4.000000 0.058945 0.028919 0.000000 4.000000 0.088417 0.028919 0.000000 4.000000 0.117890 0.028919 0.000000 4.000000 0.000000 0.057839 0.000000 2.000000 0.029472 0.057839 0.000000 4.000000 0.058945 0.057839 0.000000 4.000000 0.088417 0.057839 0.000000 4.000000 0.117890 0.057839 0.000000 4.000000 0.000000 0.086758 0.000000 2.000000 0.029472 0.086758 0.000000 4.000000 0.058945 0.086758 0.000000 4.000000 0.088417 0.086758 0.000000 4.000000 0.117890 0.086758 0.000000 4.000000 0.000000 0.115678 0.000000 2.000000 0.029472 0.115678 0.000000 4.000000 0.058945 0.115678 0.000000 4.000000 0.088417 0.115678 0.000000 4.000000 0.117890 0.115678 0.000000 4.000000 0.000000 0.000000 0.028058 2.000000 0.029472 0.000000 0.028058 4.000000 0.058945 0.000000 0.028058 4.000000 0.088417 0.000000 0.028058 4.000000 0.117890 0.000000 0.028058 4.000000 0.000000 0.028919 0.028058 4.000000 0.029472 0.028919 0.028058 8.000000 0.058945 0.028919 0.028058 8.000000 0.088417 0.028919 0.028058 8.000000 0.117890 0.028919 0.028058 8.000000 0.000000 0.057839 0.028058 4.000000 0.029472 0.057839 0.028058 8.000000 0.058945 0.057839 0.028058 8.000000 0.088417 0.057839 0.028058 8.000000 0.117890 0.057839 0.028058 8.000000 0.000000 0.086758 0.028058 4.000000 0.029472 0.086758 0.028058 8.000000 0.058945 0.086758 0.028058 8.000000 0.088417 0.086758 0.028058 8.000000 0.117890 0.086758 0.028058 8.000000 0.000000 0.115678 0.028058 4.000000 0.029472 0.115678 0.028058 8.000000 0.058945 0.115678 0.028058 8.000000 0.088417 0.115678 0.028058 8.000000 0.117890 0.115678 0.028058 8.000000 0.000000 0.000000 0.056117 2.000000 0.029472 0.000000 0.056117 4.000000 0.058945 0.000000 0.056117 4.000000 0.088417 0.000000 0.056117 4.000000 0.117890 0.000000 0.056117 4.000000 0.000000 0.028919 0.056117 4.000000 0.029472 0.028919 0.056117 8.000000 0.058945 0.028919 0.056117 8.000000 0.088417 0.028919 0.056117 8.000000 0.117890 0.028919 0.056117 8.000000 0.000000 0.057839 0.056117 4.000000 0.029472 0.057839 0.056117 8.000000 0.058945 0.057839 0.056117 8.000000 0.088417 0.057839 0.056117 8.000000 0.117890 0.057839 0.056117 8.000000 0.000000 0.086758 0.056117 4.000000 0.029472 0.086758 0.056117 8.000000 0.058945 0.086758 0.056117 8.000000 0.088417 0.086758 0.056117 8.000000 0.117890 0.086758 0.056117 8.000000 0.000000 0.115678 0.056117 4.000000 0.029472 0.115678 0.056117 8.000000 0.058945 0.115678 0.056117 8.000000 0.088417 0.115678 0.056117 8.000000 0.117890 0.115678 0.056117 8.000000 0.000000 0.000000 0.084175 2.000000 0.029472 0.000000 0.084175 4.000000 0.058945 0.000000 0.084175 4.000000 0.088417 0.000000 0.084175 4.000000 0.117890 0.000000 0.084175 4.000000 0.000000 0.028919 0.084175 4.000000 0.029472 0.028919 0.084175 8.000000 0.058945 0.028919 0.084175 8.000000 0.088417 0.028919 0.084175 8.000000 0.117890 0.028919 0.084175 8.000000 0.000000 0.057839 0.084175 4.000000 0.029472 0.057839 0.084175 8.000000 0.058945 0.057839 0.084175 8.000000 0.088417 0.057839 0.084175 8.000000 0.117890 0.057839 0.084175 8.000000 0.000000 0.086758 0.084175 4.000000 0.029472 0.086758 0.084175 8.000000 0.058945 0.086758 0.084175 8.000000 0.088417 0.086758 0.084175 8.000000 0.117890 0.086758 0.084175 8.000000 0.000000 0.115678 0.084175 4.000000 0.029472 0.115678 0.084175 8.000000 0.058945 0.115678 0.084175 8.000000 0.088417 0.115678 0.084175 8.000000 0.117890 0.115678 0.084175 8.000000 0.000000 0.000000 0.112233 2.000000 0.029472 0.000000 0.112233 4.000000 0.058945 0.000000 0.112233 4.000000 0.088417 0.000000 0.112233 4.000000 0.117890 0.000000 0.112233 4.000000 0.000000 0.028919 0.112233 4.000000 0.029472 0.028919 0.112233 8.000000 0.058945 0.028919 0.112233 8.000000 0.088417 0.028919 0.112233 8.000000 0.117890 0.028919 0.112233 8.000000 0.000000 0.057839 0.112233 4.000000 0.029472 0.057839 0.112233 8.000000 0.058945 0.057839 0.112233 8.000000 0.088417 0.057839 0.112233 8.000000 0.117890 0.057839 0.112233 8.000000 0.000000 0.086758 0.112233 4.000000 0.029472 0.086758 0.112233 8.000000 0.058945 0.086758 0.112233 8.000000 0.088417 0.086758 0.112233 8.000000 0.117890 0.086758 0.112233 8.000000 0.000000 0.115678 0.112233 4.000000 0.029472 0.115678 0.112233 8.000000 0.058945 0.115678 0.112233 8.000000 0.088417 0.115678 0.112233 8.000000 0.117890 0.115678 0.112233 8.000000 TETIRR: Found 2149 inequivalent tetrahedra from 4374 Subroutine IBZKPT_HF returns following result: ============================================== Found 729 k-points in 1st BZ the following 729 k-points will be used (e.g. in the exchange kernel) Following reciprocal coordinates: # in IRBZ 0.000000 0.000000 0.000000 0.00137174 1 t-inv F 0.111111 0.000000 0.000000 0.00137174 2 t-inv F 0.222222 0.000000 0.000000 0.00137174 3 t-inv F 0.333333 0.000000 0.000000 0.00137174 4 t-inv F 0.444444 0.000000 0.000000 0.00137174 5 t-inv F 0.000000 0.111111 0.000000 0.00137174 6 t-inv F 0.111111 0.111111 0.000000 0.00137174 7 t-inv F 0.222222 0.111111 0.000000 0.00137174 8 t-inv F 0.333333 0.111111 0.000000 0.00137174 9 t-inv F 0.444444 0.111111 0.000000 0.00137174 10 t-inv F 0.000000 0.222222 0.000000 0.00137174 11 t-inv F 0.111111 0.222222 0.000000 0.00137174 12 t-inv F 0.222222 0.222222 0.000000 0.00137174 13 t-inv F 0.333333 0.222222 0.000000 0.00137174 14 t-inv F 0.444444 0.222222 0.000000 0.00137174 15 t-inv F 0.000000 0.333333 0.000000 0.00137174 16 t-inv F 0.111111 0.333333 0.000000 0.00137174 17 t-inv F 0.222222 0.333333 0.000000 0.00137174 18 t-inv F 0.333333 0.333333 0.000000 0.00137174 19 t-inv F 0.444444 0.333333 0.000000 0.00137174 20 t-inv F 0.000000 0.444444 0.000000 0.00137174 21 t-inv F 0.111111 0.444444 0.000000 0.00137174 22 t-inv F 0.222222 0.444444 0.000000 0.00137174 23 t-inv F 0.333333 0.444444 0.000000 0.00137174 24 t-inv F 0.444444 0.444444 0.000000 0.00137174 25 t-inv F 0.000000 0.000000 0.111111 0.00137174 26 t-inv F 0.111111 0.000000 0.111111 0.00137174 27 t-inv F 0.222222 0.000000 0.111111 0.00137174 28 t-inv F 0.333333 0.000000 0.111111 0.00137174 29 t-inv F 0.444444 0.000000 0.111111 0.00137174 30 t-inv F 0.000000 0.111111 0.111111 0.00137174 31 t-inv F 0.111111 0.111111 0.111111 0.00137174 32 t-inv F 0.222222 0.111111 0.111111 0.00137174 33 t-inv F 0.333333 0.111111 0.111111 0.00137174 34 t-inv F 0.444444 0.111111 0.111111 0.00137174 35 t-inv F 0.000000 0.222222 0.111111 0.00137174 36 t-inv F 0.111111 0.222222 0.111111 0.00137174 37 t-inv F 0.222222 0.222222 0.111111 0.00137174 38 t-inv F 0.333333 0.222222 0.111111 0.00137174 39 t-inv F 0.444444 0.222222 0.111111 0.00137174 40 t-inv F 0.000000 0.333333 0.111111 0.00137174 41 t-inv F 0.111111 0.333333 0.111111 0.00137174 42 t-inv F 0.222222 0.333333 0.111111 0.00137174 43 t-inv F 0.333333 0.333333 0.111111 0.00137174 44 t-inv F 0.444444 0.333333 0.111111 0.00137174 45 t-inv F 0.000000 0.444444 0.111111 0.00137174 46 t-inv F 0.111111 0.444444 0.111111 0.00137174 47 t-inv F 0.222222 0.444444 0.111111 0.00137174 48 t-inv F 0.333333 0.444444 0.111111 0.00137174 49 t-inv F 0.444444 0.444444 0.111111 0.00137174 50 t-inv F 0.000000 0.000000 0.222222 0.00137174 51 t-inv F 0.111111 0.000000 0.222222 0.00137174 52 t-inv F 0.222222 0.000000 0.222222 0.00137174 53 t-inv F 0.333333 0.000000 0.222222 0.00137174 54 t-inv F 0.444444 0.000000 0.222222 0.00137174 55 t-inv F 0.000000 0.111111 0.222222 0.00137174 56 t-inv F 0.111111 0.111111 0.222222 0.00137174 57 t-inv F 0.222222 0.111111 0.222222 0.00137174 58 t-inv F 0.333333 0.111111 0.222222 0.00137174 59 t-inv F 0.444444 0.111111 0.222222 0.00137174 60 t-inv F 0.000000 0.222222 0.222222 0.00137174 61 t-inv F 0.111111 0.222222 0.222222 0.00137174 62 t-inv F 0.222222 0.222222 0.222222 0.00137174 63 t-inv F 0.333333 0.222222 0.222222 0.00137174 64 t-inv F 0.444444 0.222222 0.222222 0.00137174 65 t-inv F 0.000000 0.333333 0.222222 0.00137174 66 t-inv F 0.111111 0.333333 0.222222 0.00137174 67 t-inv F 0.222222 0.333333 0.222222 0.00137174 68 t-inv F 0.333333 0.333333 0.222222 0.00137174 69 t-inv F 0.444444 0.333333 0.222222 0.00137174 70 t-inv F 0.000000 0.444444 0.222222 0.00137174 71 t-inv F 0.111111 0.444444 0.222222 0.00137174 72 t-inv F 0.222222 0.444444 0.222222 0.00137174 73 t-inv F 0.333333 0.444444 0.222222 0.00137174 74 t-inv F 0.444444 0.444444 0.222222 0.00137174 75 t-inv F 0.000000 0.000000 0.333333 0.00137174 76 t-inv F 0.111111 0.000000 0.333333 0.00137174 77 t-inv F 0.222222 0.000000 0.333333 0.00137174 78 t-inv F 0.333333 0.000000 0.333333 0.00137174 79 t-inv F 0.444444 0.000000 0.333333 0.00137174 80 t-inv F 0.000000 0.111111 0.333333 0.00137174 81 t-inv F 0.111111 0.111111 0.333333 0.00137174 82 t-inv F 0.222222 0.111111 0.333333 0.00137174 83 t-inv F 0.333333 0.111111 0.333333 0.00137174 84 t-inv F 0.444444 0.111111 0.333333 0.00137174 85 t-inv F 0.000000 0.222222 0.333333 0.00137174 86 t-inv F 0.111111 0.222222 0.333333 0.00137174 87 t-inv F 0.222222 0.222222 0.333333 0.00137174 88 t-inv F 0.333333 0.222222 0.333333 0.00137174 89 t-inv F 0.444444 0.222222 0.333333 0.00137174 90 t-inv F 0.000000 0.333333 0.333333 0.00137174 91 t-inv F 0.111111 0.333333 0.333333 0.00137174 92 t-inv F 0.222222 0.333333 0.333333 0.00137174 93 t-inv F 0.333333 0.333333 0.333333 0.00137174 94 t-inv F 0.444444 0.333333 0.333333 0.00137174 95 t-inv F 0.000000 0.444444 0.333333 0.00137174 96 t-inv F 0.111111 0.444444 0.333333 0.00137174 97 t-inv F 0.222222 0.444444 0.333333 0.00137174 98 t-inv F 0.333333 0.444444 0.333333 0.00137174 99 t-inv F 0.444444 0.444444 0.333333 0.00137174 100 t-inv F 0.000000 0.000000 0.444444 0.00137174 101 t-inv F 0.111111 0.000000 0.444444 0.00137174 102 t-inv F 0.222222 0.000000 0.444444 0.00137174 103 t-inv F 0.333333 0.000000 0.444444 0.00137174 104 t-inv F 0.444444 0.000000 0.444444 0.00137174 105 t-inv F 0.000000 0.111111 0.444444 0.00137174 106 t-inv F 0.111111 0.111111 0.444444 0.00137174 107 t-inv F 0.222222 0.111111 0.444444 0.00137174 108 t-inv F 0.333333 0.111111 0.444444 0.00137174 109 t-inv F 0.444444 0.111111 0.444444 0.00137174 110 t-inv F 0.000000 0.222222 0.444444 0.00137174 111 t-inv F 0.111111 0.222222 0.444444 0.00137174 112 t-inv F 0.222222 0.222222 0.444444 0.00137174 113 t-inv F 0.333333 0.222222 0.444444 0.00137174 114 t-inv F 0.444444 0.222222 0.444444 0.00137174 115 t-inv F 0.000000 0.333333 0.444444 0.00137174 116 t-inv F 0.111111 0.333333 0.444444 0.00137174 117 t-inv F 0.222222 0.333333 0.444444 0.00137174 118 t-inv F 0.333333 0.333333 0.444444 0.00137174 119 t-inv F 0.444444 0.333333 0.444444 0.00137174 120 t-inv F 0.000000 0.444444 0.444444 0.00137174 121 t-inv F 0.111111 0.444444 0.444444 0.00137174 122 t-inv F 0.222222 0.444444 0.444444 0.00137174 123 t-inv F 0.333333 0.444444 0.444444 0.00137174 124 t-inv F 0.444444 0.444444 0.444444 0.00137174 125 t-inv F -0.111111 -0.000000 -0.000000 0.00137174 2 t-inv F -0.222222 -0.000000 -0.000000 0.00137174 3 t-inv F -0.333333 -0.000000 -0.000000 0.00137174 4 t-inv F -0.444444 -0.000000 -0.000000 0.00137174 5 t-inv F -0.000000 -0.111111 -0.000000 0.00137174 6 t-inv F -0.111111 -0.111111 -0.000000 0.00137174 7 t-inv F -0.111111 0.111111 -0.000000 0.00137174 7 t-inv F 0.111111 -0.111111 0.000000 0.00137174 7 t-inv F -0.222222 -0.111111 -0.000000 0.00137174 8 t-inv F -0.222222 0.111111 -0.000000 0.00137174 8 t-inv F 0.222222 -0.111111 0.000000 0.00137174 8 t-inv F -0.333333 -0.111111 -0.000000 0.00137174 9 t-inv F -0.333333 0.111111 -0.000000 0.00137174 9 t-inv F 0.333333 -0.111111 0.000000 0.00137174 9 t-inv F -0.444444 -0.111111 -0.000000 0.00137174 10 t-inv F -0.444444 0.111111 -0.000000 0.00137174 10 t-inv F 0.444444 -0.111111 0.000000 0.00137174 10 t-inv F -0.000000 -0.222222 -0.000000 0.00137174 11 t-inv F -0.111111 -0.222222 -0.000000 0.00137174 12 t-inv F -0.111111 0.222222 -0.000000 0.00137174 12 t-inv F 0.111111 -0.222222 0.000000 0.00137174 12 t-inv F -0.222222 -0.222222 -0.000000 0.00137174 13 t-inv F -0.222222 0.222222 -0.000000 0.00137174 13 t-inv F 0.222222 -0.222222 0.000000 0.00137174 13 t-inv F -0.333333 -0.222222 -0.000000 0.00137174 14 t-inv F -0.333333 0.222222 -0.000000 0.00137174 14 t-inv F 0.333333 -0.222222 0.000000 0.00137174 14 t-inv F -0.444444 -0.222222 -0.000000 0.00137174 15 t-inv F -0.444444 0.222222 -0.000000 0.00137174 15 t-inv F 0.444444 -0.222222 0.000000 0.00137174 15 t-inv F -0.000000 -0.333333 -0.000000 0.00137174 16 t-inv F -0.111111 -0.333333 -0.000000 0.00137174 17 t-inv F -0.111111 0.333333 -0.000000 0.00137174 17 t-inv F 0.111111 -0.333333 0.000000 0.00137174 17 t-inv F -0.222222 -0.333333 -0.000000 0.00137174 18 t-inv F -0.222222 0.333333 -0.000000 0.00137174 18 t-inv F 0.222222 -0.333333 0.000000 0.00137174 18 t-inv F -0.333333 -0.333333 -0.000000 0.00137174 19 t-inv F -0.333333 0.333333 -0.000000 0.00137174 19 t-inv F 0.333333 -0.333333 0.000000 0.00137174 19 t-inv F -0.444444 -0.333333 -0.000000 0.00137174 20 t-inv F -0.444444 0.333333 -0.000000 0.00137174 20 t-inv F 0.444444 -0.333333 0.000000 0.00137174 20 t-inv F -0.000000 -0.444444 -0.000000 0.00137174 21 t-inv F -0.111111 -0.444444 -0.000000 0.00137174 22 t-inv F -0.111111 0.444444 -0.000000 0.00137174 22 t-inv F 0.111111 -0.444444 0.000000 0.00137174 22 t-inv F -0.222222 -0.444444 -0.000000 0.00137174 23 t-inv F -0.222222 0.444444 -0.000000 0.00137174 23 t-inv F 0.222222 -0.444444 0.000000 0.00137174 23 t-inv F -0.333333 -0.444444 -0.000000 0.00137174 24 t-inv F -0.333333 0.444444 -0.000000 0.00137174 24 t-inv F 0.333333 -0.444444 0.000000 0.00137174 24 t-inv F -0.444444 -0.444444 -0.000000 0.00137174 25 t-inv F -0.444444 0.444444 -0.000000 0.00137174 25 t-inv F 0.444444 -0.444444 0.000000 0.00137174 25 t-inv F -0.000000 -0.000000 -0.111111 0.00137174 26 t-inv F -0.111111 -0.000000 -0.111111 0.00137174 27 t-inv F -0.111111 -0.000000 0.111111 0.00137174 27 t-inv F 0.111111 0.000000 -0.111111 0.00137174 27 t-inv F -0.222222 -0.000000 -0.111111 0.00137174 28 t-inv F -0.222222 -0.000000 0.111111 0.00137174 28 t-inv F 0.222222 0.000000 -0.111111 0.00137174 28 t-inv F -0.333333 -0.000000 -0.111111 0.00137174 29 t-inv F -0.333333 -0.000000 0.111111 0.00137174 29 t-inv F 0.333333 0.000000 -0.111111 0.00137174 29 t-inv F -0.444444 -0.000000 -0.111111 0.00137174 30 t-inv F -0.444444 -0.000000 0.111111 0.00137174 30 t-inv F 0.444444 0.000000 -0.111111 0.00137174 30 t-inv F -0.000000 -0.111111 -0.111111 0.00137174 31 t-inv F -0.000000 -0.111111 0.111111 0.00137174 31 t-inv F 0.000000 0.111111 -0.111111 0.00137174 31 t-inv F -0.111111 -0.111111 -0.111111 0.00137174 32 t-inv F -0.111111 -0.111111 0.111111 0.00137174 32 t-inv F 0.111111 0.111111 -0.111111 0.00137174 32 t-inv F -0.111111 0.111111 -0.111111 0.00137174 32 t-inv F 0.111111 -0.111111 0.111111 0.00137174 32 t-inv F 0.111111 -0.111111 -0.111111 0.00137174 32 t-inv F -0.111111 0.111111 0.111111 0.00137174 32 t-inv F -0.222222 -0.111111 -0.111111 0.00137174 33 t-inv F -0.222222 -0.111111 0.111111 0.00137174 33 t-inv F 0.222222 0.111111 -0.111111 0.00137174 33 t-inv F -0.222222 0.111111 -0.111111 0.00137174 33 t-inv F 0.222222 -0.111111 0.111111 0.00137174 33 t-inv F 0.222222 -0.111111 -0.111111 0.00137174 33 t-inv F -0.222222 0.111111 0.111111 0.00137174 33 t-inv F -0.333333 -0.111111 -0.111111 0.00137174 34 t-inv F -0.333333 -0.111111 0.111111 0.00137174 34 t-inv F 0.333333 0.111111 -0.111111 0.00137174 34 t-inv F -0.333333 0.111111 -0.111111 0.00137174 34 t-inv F 0.333333 -0.111111 0.111111 0.00137174 34 t-inv F 0.333333 -0.111111 -0.111111 0.00137174 34 t-inv F -0.333333 0.111111 0.111111 0.00137174 34 t-inv F -0.444444 -0.111111 -0.111111 0.00137174 35 t-inv F -0.444444 -0.111111 0.111111 0.00137174 35 t-inv F 0.444444 0.111111 -0.111111 0.00137174 35 t-inv F -0.444444 0.111111 -0.111111 0.00137174 35 t-inv F 0.444444 -0.111111 0.111111 0.00137174 35 t-inv F 0.444444 -0.111111 -0.111111 0.00137174 35 t-inv F -0.444444 0.111111 0.111111 0.00137174 35 t-inv F -0.000000 -0.222222 -0.111111 0.00137174 36 t-inv F -0.000000 -0.222222 0.111111 0.00137174 36 t-inv F 0.000000 0.222222 -0.111111 0.00137174 36 t-inv F -0.111111 -0.222222 -0.111111 0.00137174 37 t-inv F -0.111111 -0.222222 0.111111 0.00137174 37 t-inv F 0.111111 0.222222 -0.111111 0.00137174 37 t-inv F -0.111111 0.222222 -0.111111 0.00137174 37 t-inv F 0.111111 -0.222222 0.111111 0.00137174 37 t-inv F 0.111111 -0.222222 -0.111111 0.00137174 37 t-inv F -0.111111 0.222222 0.111111 0.00137174 37 t-inv F -0.222222 -0.222222 -0.111111 0.00137174 38 t-inv F -0.222222 -0.222222 0.111111 0.00137174 38 t-inv F 0.222222 0.222222 -0.111111 0.00137174 38 t-inv F -0.222222 0.222222 -0.111111 0.00137174 38 t-inv F 0.222222 -0.222222 0.111111 0.00137174 38 t-inv F 0.222222 -0.222222 -0.111111 0.00137174 38 t-inv F -0.222222 0.222222 0.111111 0.00137174 38 t-inv F -0.333333 -0.222222 -0.111111 0.00137174 39 t-inv F -0.333333 -0.222222 0.111111 0.00137174 39 t-inv F 0.333333 0.222222 -0.111111 0.00137174 39 t-inv F -0.333333 0.222222 -0.111111 0.00137174 39 t-inv F 0.333333 -0.222222 0.111111 0.00137174 39 t-inv F 0.333333 -0.222222 -0.111111 0.00137174 39 t-inv F -0.333333 0.222222 0.111111 0.00137174 39 t-inv F -0.444444 -0.222222 -0.111111 0.00137174 40 t-inv F -0.444444 -0.222222 0.111111 0.00137174 40 t-inv F 0.444444 0.222222 -0.111111 0.00137174 40 t-inv F -0.444444 0.222222 -0.111111 0.00137174 40 t-inv F 0.444444 -0.222222 0.111111 0.00137174 40 t-inv F 0.444444 -0.222222 -0.111111 0.00137174 40 t-inv F -0.444444 0.222222 0.111111 0.00137174 40 t-inv F -0.000000 -0.333333 -0.111111 0.00137174 41 t-inv F -0.000000 -0.333333 0.111111 0.00137174 41 t-inv F 0.000000 0.333333 -0.111111 0.00137174 41 t-inv F -0.111111 -0.333333 -0.111111 0.00137174 42 t-inv F -0.111111 -0.333333 0.111111 0.00137174 42 t-inv F 0.111111 0.333333 -0.111111 0.00137174 42 t-inv F -0.111111 0.333333 -0.111111 0.00137174 42 t-inv F 0.111111 -0.333333 0.111111 0.00137174 42 t-inv F 0.111111 -0.333333 -0.111111 0.00137174 42 t-inv F -0.111111 0.333333 0.111111 0.00137174 42 t-inv F -0.222222 -0.333333 -0.111111 0.00137174 43 t-inv F -0.222222 -0.333333 0.111111 0.00137174 43 t-inv F 0.222222 0.333333 -0.111111 0.00137174 43 t-inv F -0.222222 0.333333 -0.111111 0.00137174 43 t-inv F 0.222222 -0.333333 0.111111 0.00137174 43 t-inv F 0.222222 -0.333333 -0.111111 0.00137174 43 t-inv F -0.222222 0.333333 0.111111 0.00137174 43 t-inv F -0.333333 -0.333333 -0.111111 0.00137174 44 t-inv F -0.333333 -0.333333 0.111111 0.00137174 44 t-inv F 0.333333 0.333333 -0.111111 0.00137174 44 t-inv F -0.333333 0.333333 -0.111111 0.00137174 44 t-inv F 0.333333 -0.333333 0.111111 0.00137174 44 t-inv F 0.333333 -0.333333 -0.111111 0.00137174 44 t-inv F -0.333333 0.333333 0.111111 0.00137174 44 t-inv F -0.444444 -0.333333 -0.111111 0.00137174 45 t-inv F -0.444444 -0.333333 0.111111 0.00137174 45 t-inv F 0.444444 0.333333 -0.111111 0.00137174 45 t-inv F -0.444444 0.333333 -0.111111 0.00137174 45 t-inv F 0.444444 -0.333333 0.111111 0.00137174 45 t-inv F 0.444444 -0.333333 -0.111111 0.00137174 45 t-inv F -0.444444 0.333333 0.111111 0.00137174 45 t-inv F -0.000000 -0.444444 -0.111111 0.00137174 46 t-inv F -0.000000 -0.444444 0.111111 0.00137174 46 t-inv F 0.000000 0.444444 -0.111111 0.00137174 46 t-inv F -0.111111 -0.444444 -0.111111 0.00137174 47 t-inv F -0.111111 -0.444444 0.111111 0.00137174 47 t-inv F 0.111111 0.444444 -0.111111 0.00137174 47 t-inv F -0.111111 0.444444 -0.111111 0.00137174 47 t-inv F 0.111111 -0.444444 0.111111 0.00137174 47 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0.00137174 109 t-inv F -0.333333 0.111111 0.444444 0.00137174 109 t-inv F -0.444444 -0.111111 -0.444444 0.00137174 110 t-inv F -0.444444 -0.111111 0.444444 0.00137174 110 t-inv F 0.444444 0.111111 -0.444444 0.00137174 110 t-inv F -0.444444 0.111111 -0.444444 0.00137174 110 t-inv F 0.444444 -0.111111 0.444444 0.00137174 110 t-inv F 0.444444 -0.111111 -0.444444 0.00137174 110 t-inv F -0.444444 0.111111 0.444444 0.00137174 110 t-inv F -0.000000 -0.222222 -0.444444 0.00137174 111 t-inv F -0.000000 -0.222222 0.444444 0.00137174 111 t-inv F 0.000000 0.222222 -0.444444 0.00137174 111 t-inv F -0.111111 -0.222222 -0.444444 0.00137174 112 t-inv F -0.111111 -0.222222 0.444444 0.00137174 112 t-inv F 0.111111 0.222222 -0.444444 0.00137174 112 t-inv F -0.111111 0.222222 -0.444444 0.00137174 112 t-inv F 0.111111 -0.222222 0.444444 0.00137174 112 t-inv F 0.111111 -0.222222 -0.444444 0.00137174 112 t-inv F -0.111111 0.222222 0.444444 0.00137174 112 t-inv F -0.222222 -0.222222 -0.444444 0.00137174 113 t-inv F -0.222222 -0.222222 0.444444 0.00137174 113 t-inv F 0.222222 0.222222 -0.444444 0.00137174 113 t-inv F -0.222222 0.222222 -0.444444 0.00137174 113 t-inv F 0.222222 -0.222222 0.444444 0.00137174 113 t-inv F 0.222222 -0.222222 -0.444444 0.00137174 113 t-inv F -0.222222 0.222222 0.444444 0.00137174 113 t-inv F -0.333333 -0.222222 -0.444444 0.00137174 114 t-inv F -0.333333 -0.222222 0.444444 0.00137174 114 t-inv F 0.333333 0.222222 -0.444444 0.00137174 114 t-inv F -0.333333 0.222222 -0.444444 0.00137174 114 t-inv F 0.333333 -0.222222 0.444444 0.00137174 114 t-inv F 0.333333 -0.222222 -0.444444 0.00137174 114 t-inv F -0.333333 0.222222 0.444444 0.00137174 114 t-inv F -0.444444 -0.222222 -0.444444 0.00137174 115 t-inv F -0.444444 -0.222222 0.444444 0.00137174 115 t-inv F 0.444444 0.222222 -0.444444 0.00137174 115 t-inv F -0.444444 0.222222 -0.444444 0.00137174 115 t-inv F 0.444444 -0.222222 0.444444 0.00137174 115 t-inv F 0.444444 -0.222222 -0.444444 0.00137174 115 t-inv F -0.444444 0.222222 0.444444 0.00137174 115 t-inv F -0.000000 -0.333333 -0.444444 0.00137174 116 t-inv F -0.000000 -0.333333 0.444444 0.00137174 116 t-inv F 0.000000 0.333333 -0.444444 0.00137174 116 t-inv F -0.111111 -0.333333 -0.444444 0.00137174 117 t-inv F -0.111111 -0.333333 0.444444 0.00137174 117 t-inv F 0.111111 0.333333 -0.444444 0.00137174 117 t-inv F -0.111111 0.333333 -0.444444 0.00137174 117 t-inv F 0.111111 -0.333333 0.444444 0.00137174 117 t-inv F 0.111111 -0.333333 -0.444444 0.00137174 117 t-inv F -0.111111 0.333333 0.444444 0.00137174 117 t-inv F -0.222222 -0.333333 -0.444444 0.00137174 118 t-inv F -0.222222 -0.333333 0.444444 0.00137174 118 t-inv F 0.222222 0.333333 -0.444444 0.00137174 118 t-inv F -0.222222 0.333333 -0.444444 0.00137174 118 t-inv F 0.222222 -0.333333 0.444444 0.00137174 118 t-inv F 0.222222 -0.333333 -0.444444 0.00137174 118 t-inv F -0.222222 0.333333 0.444444 0.00137174 118 t-inv F -0.333333 -0.333333 -0.444444 0.00137174 119 t-inv F -0.333333 -0.333333 0.444444 0.00137174 119 t-inv F 0.333333 0.333333 -0.444444 0.00137174 119 t-inv F -0.333333 0.333333 -0.444444 0.00137174 119 t-inv F 0.333333 -0.333333 0.444444 0.00137174 119 t-inv F 0.333333 -0.333333 -0.444444 0.00137174 119 t-inv F -0.333333 0.333333 0.444444 0.00137174 119 t-inv F -0.444444 -0.333333 -0.444444 0.00137174 120 t-inv F -0.444444 -0.333333 0.444444 0.00137174 120 t-inv F 0.444444 0.333333 -0.444444 0.00137174 120 t-inv F -0.444444 0.333333 -0.444444 0.00137174 120 t-inv F 0.444444 -0.333333 0.444444 0.00137174 120 t-inv F 0.444444 -0.333333 -0.444444 0.00137174 120 t-inv F -0.444444 0.333333 0.444444 0.00137174 120 t-inv F -0.000000 -0.444444 -0.444444 0.00137174 121 t-inv F -0.000000 -0.444444 0.444444 0.00137174 121 t-inv F 0.000000 0.444444 -0.444444 0.00137174 121 t-inv F -0.111111 -0.444444 -0.444444 0.00137174 122 t-inv F -0.111111 -0.444444 0.444444 0.00137174 122 t-inv F 0.111111 0.444444 -0.444444 0.00137174 122 t-inv F -0.111111 0.444444 -0.444444 0.00137174 122 t-inv F 0.111111 -0.444444 0.444444 0.00137174 122 t-inv F 0.111111 -0.444444 -0.444444 0.00137174 122 t-inv F -0.111111 0.444444 0.444444 0.00137174 122 t-inv F -0.222222 -0.444444 -0.444444 0.00137174 123 t-inv F -0.222222 -0.444444 0.444444 0.00137174 123 t-inv F 0.222222 0.444444 -0.444444 0.00137174 123 t-inv F -0.222222 0.444444 -0.444444 0.00137174 123 t-inv F 0.222222 -0.444444 0.444444 0.00137174 123 t-inv F 0.222222 -0.444444 -0.444444 0.00137174 123 t-inv F -0.222222 0.444444 0.444444 0.00137174 123 t-inv F -0.333333 -0.444444 -0.444444 0.00137174 124 t-inv F -0.333333 -0.444444 0.444444 0.00137174 124 t-inv F 0.333333 0.444444 -0.444444 0.00137174 124 t-inv F -0.333333 0.444444 -0.444444 0.00137174 124 t-inv F 0.333333 -0.444444 0.444444 0.00137174 124 t-inv F 0.333333 -0.444444 -0.444444 0.00137174 124 t-inv F -0.333333 0.444444 0.444444 0.00137174 124 t-inv F -0.444444 -0.444444 -0.444444 0.00137174 125 t-inv F -0.444444 -0.444444 0.444444 0.00137174 125 t-inv F 0.444444 0.444444 -0.444444 0.00137174 125 t-inv F -0.444444 0.444444 -0.444444 0.00137174 125 t-inv F 0.444444 -0.444444 0.444444 0.00137174 125 t-inv F 0.444444 -0.444444 -0.444444 0.00137174 125 t-inv F -0.444444 0.444444 0.444444 0.00137174 125 t-inv F -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 125 k-points in BZ NKDIM = 125 number of bands NBANDS= 32 number of dos NEDOS = 301 number of ions NIONS = 5 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 7200 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 7811 dimension x,y,z NGX = 18 NGY = 20 NGZ = 20 dimension x,y,z NGXF= 36 NGYF= 40 NGZF= 40 support grid NGXF= 36 NGYF= 40 NGZF= 40 ions per type = 1 1 3 NGX,Y,Z is equivalent to a cutoff of 7.94, 8.65, 8.40 a.u. NGXF,Y,Z is equivalent to a cutoff of 15.87, 17.31, 16.79 a.u. SYSTEM = SrVO3 POSCAR = SrVO3 Startparameter for this run: NWRITE = 2 write-flag & timer PREC = normal 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. 6.15 6.27 6.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps EDIFF = 0.1E-07 stopping-criterion for ELM LREAL = F 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 = 4 max onsite mixed and CHGCAR VOSKOWN= 0 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = 0.1E-06 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.325E-27a.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 = 87.62 50.94 16.00 Ionic Valenz ZVAL = 10.00 5.00 6.00 Atomic Wigner-Seitz radii RWIGS = -1.00 -1.00 -1.00 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 33.0000 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 = -5; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.78E-10 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 11.47 77.42 Fermi-wavevector in a.u.,A,eV,Ry = 1.361585 2.573023 25.224031 1.853914 Thomas-Fermi vector in A = 2.488148 Write flags LWAVE = T write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = T write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 11 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 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 Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 15 reciprocal 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) Fermi weights with tetrahedron method with Bloechl corrections -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 57.36 direct lattice vectors reciprocal lattice vectors 3.770000000 0.000000000 0.000000000 0.265251989 0.000000000 0.000000000 0.000000000 3.842090000 0.000000000 0.000000000 0.260275007 0.000000000 0.000000000 0.000000000 3.960000000 0.000000000 0.000000000 0.252525253 length of vectors 3.770000000 3.842090000 3.960000000 0.265251989 0.260275007 0.252525253 old parameters found on file WAVECAR: energy-cutoff : 400.00 volume of cell : 57.36 direct lattice vectors reciprocal lattice vectors 3.770000000 0.000000000 0.000000000 0.265251989 0.000000000 0.000000000 0.000000000 3.842090000 0.000000000 0.000000000 0.260275007 0.000000000 0.000000000 0.000000000 3.960000000 0.000000000 0.000000000 0.252525253 length of vectors k-points in units of 2pi/SCALE and weight: Automatic Mesh 0.00000000 0.00000000 0.00000000 0.001 0.02947244 0.00000000 0.00000000 0.003 0.05894489 0.00000000 0.00000000 0.003 0.08841733 0.00000000 0.00000000 0.003 0.11788977 0.00000000 0.00000000 0.003 0.00000000 0.02891945 0.00000000 0.003 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0.44444444 0.11111111 0.44444444 0.011 0.00000000 0.22222222 0.44444444 0.005 0.11111111 0.22222222 0.44444444 0.011 0.22222222 0.22222222 0.44444444 0.011 0.33333333 0.22222222 0.44444444 0.011 0.44444444 0.22222222 0.44444444 0.011 0.00000000 0.33333333 0.44444444 0.005 0.11111111 0.33333333 0.44444444 0.011 0.22222222 0.33333333 0.44444444 0.011 0.33333333 0.33333333 0.44444444 0.011 0.44444444 0.33333333 0.44444444 0.011 0.00000000 0.44444444 0.44444444 0.005 0.11111111 0.44444444 0.44444444 0.011 0.22222222 0.44444444 0.44444444 0.011 0.33333333 0.44444444 0.44444444 0.011 0.44444444 0.44444444 0.44444444 0.011 position of ions in fractional coordinates (direct lattice) 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.00000000 0.50000000 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 0.00000000 1.88500000 1.92104500 1.98000000 1.88500000 1.92104500 0.00000000 0.00000000 1.92104500 1.98000000 1.88500000 0.00000000 1.98000000 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 1037 k-point 2 : 0.1111 0.0000 0.0000 plane waves: 1027 k-point 3 : 0.2222 0.0000 0.0000 plane waves: 1032 k-point 4 : 0.3333 0.0000 0.0000 plane waves: 1048 k-point 5 : 0.4444 0.0000 0.0000 plane waves: 1040 k-point 6 : 0.0000 0.1111 0.0000 plane waves: 1033 k-point 7 : 0.1111 0.1111 0.0000 plane waves: 1036 k-point 8 : 0.2222 0.1111 0.0000 plane waves: 1049 k-point 9 : 0.3333 0.1111 0.0000 plane waves: 1057 k-point 10 : 0.4444 0.1111 0.0000 plane waves: 1047 k-point 11 : 0.0000 0.2222 0.0000 plane waves: 1037 k-point 12 : 0.1111 0.2222 0.0000 plane waves: 1044 k-point 13 : 0.2222 0.2222 0.0000 plane waves: 1047 k-point 14 : 0.3333 0.2222 0.0000 plane waves: 1052 k-point 15 : 0.4444 0.2222 0.0000 plane waves: 1042 k-point 16 : 0.0000 0.3333 0.0000 plane waves: 1044 k-point 17 : 0.1111 0.3333 0.0000 plane waves: 1040 k-point 18 : 0.2222 0.3333 0.0000 plane waves: 1049 k-point 19 : 0.3333 0.3333 0.0000 plane waves: 1043 k-point 20 : 0.4444 0.3333 0.0000 plane waves: 1046 k-point 21 : 0.0000 0.4444 0.0000 plane waves: 1044 k-point 22 : 0.1111 0.4444 0.0000 plane waves: 1040 k-point 23 : 0.2222 0.4444 0.0000 plane waves: 1047 k-point 24 : 0.3333 0.4444 0.0000 plane waves: 1047 k-point 25 : 0.4444 0.4444 0.0000 plane waves: 1052 k-point 26 : 0.0000 0.0000 0.1111 plane waves: 1037 k-point 27 : 0.1111 0.0000 0.1111 plane waves: 1034 k-point 28 : 0.2222 0.0000 0.1111 plane waves: 1037 k-point 29 : 0.3333 0.0000 0.1111 plane waves: 1041 k-point 30 : 0.4444 0.0000 0.1111 plane waves: 1046 k-point 31 : 0.0000 0.1111 0.1111 plane waves: 1036 k-point 32 : 0.1111 0.1111 0.1111 plane waves: 1031 k-point 33 : 0.2222 0.1111 0.1111 plane waves: 1045 k-point 34 : 0.3333 0.1111 0.1111 plane waves: 1051 k-point 35 : 0.4444 0.1111 0.1111 plane waves: 1050 k-point 36 : 0.0000 0.2222 0.1111 plane waves: 1036 k-point 37 : 0.1111 0.2222 0.1111 plane waves: 1037 k-point 38 : 0.2222 0.2222 0.1111 plane waves: 1043 k-point 39 : 0.3333 0.2222 0.1111 plane waves: 1048 k-point 40 : 0.4444 0.2222 0.1111 plane waves: 1050 k-point 41 : 0.0000 0.3333 0.1111 plane waves: 1045 k-point 42 : 0.1111 0.3333 0.1111 plane waves: 1042 k-point 43 : 0.2222 0.3333 0.1111 plane waves: 1046 k-point 44 : 0.3333 0.3333 0.1111 plane waves: 1051 k-point 45 : 0.4444 0.3333 0.1111 plane waves: 1050 k-point 46 : 0.0000 0.4444 0.1111 plane waves: 1047 k-point 47 : 0.1111 0.4444 0.1111 plane waves: 1046 k-point 48 : 0.2222 0.4444 0.1111 plane waves: 1046 k-point 49 : 0.3333 0.4444 0.1111 plane waves: 1047 k-point 50 : 0.4444 0.4444 0.1111 plane waves: 1051 k-point 51 : 0.0000 0.0000 0.2222 plane waves: 1045 k-point 52 : 0.1111 0.0000 0.2222 plane waves: 1041 k-point 53 : 0.2222 0.0000 0.2222 plane waves: 1041 k-point 54 : 0.3333 0.0000 0.2222 plane waves: 1044 k-point 55 : 0.4444 0.0000 0.2222 plane waves: 1055 k-point 56 : 0.0000 0.1111 0.2222 plane waves: 1039 k-point 57 : 0.1111 0.1111 0.2222 plane waves: 1039 k-point 58 : 0.2222 0.1111 0.2222 plane waves: 1041 k-point 59 : 0.3333 0.1111 0.2222 plane waves: 1043 k-point 60 : 0.4444 0.1111 0.2222 plane waves: 1048 k-point 61 : 0.0000 0.2222 0.2222 plane waves: 1036 k-point 62 : 0.1111 0.2222 0.2222 plane waves: 1036 k-point 63 : 0.2222 0.2222 0.2222 plane waves: 1037 k-point 64 : 0.3333 0.2222 0.2222 plane waves: 1044 k-point 65 : 0.4444 0.2222 0.2222 plane waves: 1044 k-point 66 : 0.0000 0.3333 0.2222 plane waves: 1040 k-point 67 : 0.1111 0.3333 0.2222 plane waves: 1041 k-point 68 : 0.2222 0.3333 0.2222 plane waves: 1040 k-point 69 : 0.3333 0.3333 0.2222 plane waves: 1044 k-point 70 : 0.4444 0.3333 0.2222 plane waves: 1046 k-point 71 : 0.0000 0.4444 0.2222 plane waves: 1048 k-point 72 : 0.1111 0.4444 0.2222 plane waves: 1047 k-point 73 : 0.2222 0.4444 0.2222 plane waves: 1044 k-point 74 : 0.3333 0.4444 0.2222 plane waves: 1042 k-point 75 : 0.4444 0.4444 0.2222 plane waves: 1047 k-point 76 : 0.0000 0.0000 0.3333 plane waves: 1041 k-point 77 : 0.1111 0.0000 0.3333 plane waves: 1047 k-point 78 : 0.2222 0.0000 0.3333 plane waves: 1042 k-point 79 : 0.3333 0.0000 0.3333 plane waves: 1047 k-point 80 : 0.4444 0.0000 0.3333 plane waves: 1053 k-point 81 : 0.0000 0.1111 0.3333 plane waves: 1045 k-point 82 : 0.1111 0.1111 0.3333 plane waves: 1040 k-point 83 : 0.2222 0.1111 0.3333 plane waves: 1043 k-point 84 : 0.3333 0.1111 0.3333 plane waves: 1040 k-point 85 : 0.4444 0.1111 0.3333 plane waves: 1046 k-point 86 : 0.0000 0.2222 0.3333 plane waves: 1040 k-point 87 : 0.1111 0.2222 0.3333 plane waves: 1046 k-point 88 : 0.2222 0.2222 0.3333 plane waves: 1041 k-point 89 : 0.3333 0.2222 0.3333 plane waves: 1039 k-point 90 : 0.4444 0.2222 0.3333 plane waves: 1039 k-point 91 : 0.0000 0.3333 0.3333 plane waves: 1039 k-point 92 : 0.1111 0.3333 0.3333 plane waves: 1038 k-point 93 : 0.2222 0.3333 0.3333 plane waves: 1039 k-point 94 : 0.3333 0.3333 0.3333 plane waves: 1037 k-point 95 : 0.4444 0.3333 0.3333 plane waves: 1041 k-point 96 : 0.0000 0.4444 0.3333 plane waves: 1039 k-point 97 : 0.1111 0.4444 0.3333 plane waves: 1039 k-point 98 : 0.2222 0.4444 0.3333 plane waves: 1037 k-point 99 : 0.3333 0.4444 0.3333 plane waves: 1041 k-point ** : 0.4444 0.4444 0.3333 plane waves: 1041 k-point ** : 0.0000 0.0000 0.4444 plane waves: 1049 k-point ** : 0.1111 0.0000 0.4444 plane waves: 1047 k-point ** : 0.2222 0.0000 0.4444 plane waves: 1042 k-point ** : 0.3333 0.0000 0.4444 plane waves: 1050 k-point ** : 0.4444 0.0000 0.4444 plane waves: 1041 k-point ** : 0.0000 0.1111 0.4444 plane waves: 1051 k-point ** : 0.1111 0.1111 0.4444 plane waves: 1046 k-point ** : 0.2222 0.1111 0.4444 plane waves: 1043 k-point ** : 0.3333 0.1111 0.4444 plane waves: 1035 k-point ** : 0.4444 0.1111 0.4444 plane waves: 1036 k-point ** : 0.0000 0.2222 0.4444 plane waves: 1039 k-point ** : 0.1111 0.2222 0.4444 plane waves: 1040 k-point ** : 0.2222 0.2222 0.4444 plane waves: 1039 k-point ** : 0.3333 0.2222 0.4444 plane waves: 1034 k-point ** : 0.4444 0.2222 0.4444 plane waves: 1031 k-point ** : 0.0000 0.3333 0.4444 plane waves: 1036 k-point ** : 0.1111 0.3333 0.4444 plane waves: 1039 k-point ** : 0.2222 0.3333 0.4444 plane waves: 1031 k-point ** : 0.3333 0.3333 0.4444 plane waves: 1035 k-point ** : 0.4444 0.3333 0.4444 plane waves: 1033 k-point ** : 0.0000 0.4444 0.4444 plane waves: 1023 k-point ** : 0.1111 0.4444 0.4444 plane waves: 1028 k-point ** : 0.2222 0.4444 0.4444 plane waves: 1030 k-point ** : 0.3333 0.4444 0.4444 plane waves: 1032 k-point ** : 0.4444 0.4444 0.4444 plane waves: 1042 maximum and minimum number of plane-waves per node : 1057 1023 maximum number of plane-waves: 1057 maximum index in each direction: IXMAX= 6 IYMAX= 6 IZMAX= 6 IXMIN= -6 IYMIN= -6 IZMIN= -6 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 91863. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 58839. kBytes fftplans : 137. kBytes grid : 506. kBytes one-center: 77. kBytes wavefun : 2304. kBytes INWAV: cpu time 0.5560: real time 0.5587 Broyden mixing: mesh for mixing (old mesh) NGX = 13 NGY = 13 NGZ = 13 (NGX = 36 NGY = 40 NGZ = 40) gives a total of 2197 points charge density for first step will be calculated from the start-wavefunctions -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 894 (set IRDMAX) -------------------------------------------------------------------------------------------------------- initial charge from wavefunction First call to EWALD: gamma= 0.460 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 FEWALD: cpu time 0.0080: real time 0.0054 --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.0160: real time 0.0229 SETDIJ: cpu time 0.0040: real time 0.0055 EDDAV: cpu time 70.9880: real time 84.1709 BZINTS: Fermi energy: 5.261061; 33.000000 electrons Band energy:-188.154906; BLOECHL correction: -0.038486 DOS: cpu time 0.3320: real time 0.3313 CHARGE: cpu time 0.4120: real time 0.4460 MIXING: cpu time 0.1920: real time 0.3706 -------------------------------------------- LOOP: cpu time 71.9440: real time 85.3472 eigenvalue-minimisations : 4064 total energy-change (2. order) :-0.3905207E+02 (-0.4690636E-12) number of electron 33.0000030 magnetization augmentation part 4.1387764 magnetization Broyden mixing: rms(total) = 0.86362E-08 rms(broyden)= 0.86344E-08 rms(prec ) = 0.13474E-07 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 183.49449753 Ewald energy TEWEN = -2042.11782376 -Hartree energ DENC = -430.38794078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 76.33925203 PAW double counting = 3745.73341853 -3694.64378034 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -188.15490605 atomic energy EATOM = 2310.68521368 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05206917 eV energy without entropy = -39.05206917 energy(sigma->0) = -39.05206917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- POTLOK: cpu time 0.1320: real time 0.1648 SETDIJ: cpu time 0.0040: real time 0.0038 EDDAV: cpu time 56.5560: real time 68.7315 BZINTS: Fermi energy: 5.261061; 33.000000 electrons Band energy:-188.154906; BLOECHL correction: -0.038486 DOS: cpu time 0.3040: real time 0.3054 -------------------------------------------- LOOP: cpu time 56.9960: real time 69.2055 eigenvalue-minimisations : 4096 total energy-change (2. order) :-0.5138645E-10 (-0.1910174E-13) number of electron 33.0000030 magnetization augmentation part 4.1387764 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 183.49449753 Ewald energy TEWEN = -2042.11782376 -Hartree energ DENC = -430.38794095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 76.33925205 PAW double counting = 3745.73341663 -3694.64377845 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -188.15490590 atomic energy EATOM = 2310.68521368 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05206917 eV energy without entropy = -39.05206917 energy(sigma->0) = -39.05206917 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1929 1.2064 0.7215 (the norm of the test charge is 1.0000) 1 -35.1506 2 -42.3222 3 -70.4184 4 -70.7675 5 -70.6241 E-fermi : 5.2611 XC(G=0): -11.4073 alpha+bet :-13.3736 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -29.2435 2.00000 2 -14.4213 2.00000 3 -13.3086 2.00000 4 -13.0696 2.00000 5 -11.2852 2.00000 6 -11.2352 2.00000 7 -11.2038 2.00000 8 0.0758 2.00000 9 0.1606 2.00000 10 0.2426 2.00000 11 2.0188 2.00000 12 2.1503 2.00000 13 2.2191 2.00000 14 2.9402 2.00000 15 2.9464 2.00000 16 2.9481 2.00000 17 4.2836 2.00000 18 4.2944 2.00000 19 4.3071 2.00000 20 6.2504 0.00000 21 6.5250 0.00000 22 8.7271 0.00000 23 9.1270 0.00000 24 10.0157 0.00000 25 11.7474 0.00000 26 11.8335 0.00000 27 11.9520 0.00000 28 18.5040 0.00000 29 20.4625 0.00000 30 20.9143 0.00000 31 21.2255 0.00000 32 24.4419 0.00000 k-point 2 : 0.1111 0.0000 0.0000 band No. band energies occupation 1 -29.2394 2.00000 2 -14.3977 2.00000 3 -13.3405 2.00000 4 -13.0782 2.00000 5 -11.2769 2.00000 6 -11.2268 2.00000 7 -11.1154 2.00000 8 0.0185 2.00000 9 0.0669 2.00000 10 0.1571 2.00000 11 1.7947 2.00000 12 1.9101 2.00000 13 2.0925 2.00000 14 2.5493 2.00000 15 2.8281 2.00000 16 2.8351 2.00000 17 4.2990 2.00000 18 4.6536 2.14890 19 4.6645 2.16507 20 6.2711 0.00000 21 6.9260 0.00000 22 8.9661 0.00000 23 9.3738 0.00000 24 10.3275 0.00000 25 11.7264 0.00000 26 11.9724 0.00000 27 12.1128 0.00000 28 18.5538 0.00000 29 20.4362 0.00000 30 20.8991 0.00000 31 21.1517 0.00000 32 23.5363 0.00000 k-point 3 : 0.2222 0.0000 0.0000 band No. band energies occupation 1 -29.2290 2.00000 2 -14.3733 2.00000 3 -13.3772 2.00000 4 -13.0809 2.00000 5 -11.2556 2.00000 6 -11.2052 2.00000 7 -10.9188 2.00000 8 -0.5440 2.00000 9 0.0504 2.00000 10 0.1540 2.00000 11 1.3113 2.00000 12 1.4111 2.00000 13 1.7607 2.00000 14 1.8476 2.00000 15 2.6742 2.00000 16 2.6849 2.00000 17 4.3386 2.00000 18 5.3313 0.61417 19 5.3379 0.55613 20 6.2825 0.00000 21 7.7071 0.00000 22 9.6177 0.00000 23 9.9898 0.00000 24 11.1693 0.00000 25 11.6722 0.00000 26 12.3267 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0.0047 OFIELD: cpu time 0.0000: real time 0.0000 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 183.49450 183.49450 183.49450 Ewald -664.48188 -677.49512 -700.14273 0.00000 -0.00000 -0.00000 Hartree 147.61251 144.64573 138.12970 -0.00000 -0.00000 -0.00000 E(xc) -151.35146 -151.19019 -151.00179 -0.00000 0.00000 -0.00000 Local -9.58924 5.69972 34.45300 -0.00000 -0.00000 0.00000 n-local -117.49893 -118.41494 -119.53019 -0.68941 -0.48054 -0.55049 augment 42.28486 42.48290 42.72356 0.00000 0.00000 -0.00000 Kinetic 569.93723 569.57297 568.74877 -2.19085 -1.98362 -2.06201 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.40759 -1.20443 -3.12519 0.00000 0.00000 0.00000 in kB 11.38487 -33.64242 -87.29361 0.00000 0.00000 0.00000 external pressure = -36.52 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 57.36 direct lattice vectors reciprocal lattice vectors 3.770000000 0.000000000 0.000000000 0.265251989 0.000000000 0.000000000 0.000000000 3.842090000 0.000000000 0.000000000 0.260275007 0.000000000 0.000000000 0.000000000 3.960000000 0.000000000 0.000000000 0.252525253 length of vectors 3.770000000 3.842090000 3.960000000 0.265251989 0.260275007 0.252525253 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.676E-14 0.656E-14 0.453E-14 0.436E-14 -.578E-14 -.388E-14 0.000E+00 0.000E+00 0.000E+00 0.312E-13 -.203E-14 -.161E-13 0.378E-13 0.634E-12 -.281E-12 -.530E-14 -.186E-14 -.105E-14 0.000E+00 0.000E+00 0.000E+00 -.122E-13 0.370E-14 0.504E-14 0.171E-12 0.668E-13 0.161E-12 -.128E-13 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drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.05206917 eV energy without entropy= -39.05206917 energy(sigma->0) = -39.05206917 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0120: real time 0.0094 -------------------------------------------------------------------------------------------------------- writing wavefunctions LOOP+: cpu time 689.8280: real time 809.9814 4ORBIT: cpu time 0.0000: real time 0.0000 total charge # of ion s p d tot ------------------------------------------ 1 1.999 5.793 0.213 8.005 2 0.541 1.074 3.604 5.219 3 1.586 3.470 0.000 5.056 4 1.593 3.491 0.000 5.084 5 1.590 3.482 0.000 5.072 -------------------------------------------------- tot 7.308 17.309 3.817 28.434 BZINTS: Fermi energy: 5.261061; 33.000000 electrons Band energy:-188.154906; BLOECHL correction: -0.038486 total amount of memory used by VASP MPI-rank0 91863. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 58839. kBytes fftplans : 137. kBytes grid : 506. kBytes one-center: 77. kBytes wavefun : 2304. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 696.876 User time (sec): 678.260 System time (sec): 18.616 Elapsed time (sec): 818.243 Maximum memory used (kb): 200176. Average memory used (kb): 0. Minor page faults: 1170471 Major page faults: 36 Voluntary context switches: 1836