vasp.5.3.3 18Dez12 (build Jan 22 2015 14:01:41) complex executed on gfortran date 2015.02.19 13:40:40 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORES_PER_BAND= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW V_pv 07Sep2000 POTCAR: PAW V_pv 07Sep2000 VRHFIN =V: p6 d4 s1 LEXCH = CA EATOM = 1323.7742 eV, 97.2947 Ry TITEL = PAW V_pv 07Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.700 partial core radius POMASS = 50.941; ZVAL = 11.000 mass and valenz RCORE = 2.300 outmost cutoff radius RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A) ENMAX = 263.722; ENMIN = 197.791 eV RCLOC = 1.779 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 598.473 DEXC = 0.000 RMAX = 2.359 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.430 radius for radial grids RDEPT = 1.700 core radius for aug-charge Atomic configuration 8 entries n l j E occ. 1 0 0.50 -5334.6266 2.0000 2 0 0.50 -595.8619 2.0000 2 1 1.50 -498.2253 6.0000 3 0 0.50 -66.0397 2.0000 3 1 1.50 -40.3980 6.0000 3 2 2.50 -2.6339 4.0000 4 0 0.50 -4.0393 1.0000 4 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 1 -40.3979618 23 2.000 1 5.4423304 23 2.000 2 -2.6338670 23 2.300 2 -1.2520253 23 2.300 0 -4.0392529 23 2.300 0 27.2116520 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= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 PAW V_pv 07Sep2000 : energy of atom 1 EATOM=-1323.7742 kinetic energy error for atom= 0.0058 (will be added to EATOM!!) POSCAR: V SF test positions in direct lattice velocities in cartesian coordinates No initial velocities read in exchange correlation table for LEXCH = 2 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- LATTYP: Found a body centered cubic cell. ALAT = 2.9878000000 Lattice vectors: A1 = ( -1.4939000000, 1.4939000000, 1.4939000000) A2 = ( 1.4939000000, -1.4939000000, 1.4939000000) A3 = ( 1.4939000000, 1.4939000000, -1.4939000000) 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 body centered cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry O_h . 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 body centered cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry O_h . irot : 1 -------------------------------------------------------------------- isymop: 1 0 0 0 1 0 0 0 1 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 2 -------------------------------------------------------------------- isymop: -1 0 0 0 -1 0 0 0 -1 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 3 -------------------------------------------------------------------- isymop: 0 0 1 1 0 0 0 1 0 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 4 -------------------------------------------------------------------- isymop: 0 0 -1 -1 0 0 0 -1 0 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 5 -------------------------------------------------------------------- isymop: 0 1 0 0 0 1 1 0 0 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 6 -------------------------------------------------------------------- isymop: 0 -1 0 0 0 -1 -1 0 0 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 7 -------------------------------------------------------------------- isymop: 0 1 0 0 1 -1 -1 1 0 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 8 -------------------------------------------------------------------- isymop: 0 -1 0 0 -1 1 1 -1 0 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 9 -------------------------------------------------------------------- isymop: 1 0 0 1 -1 0 1 0 -1 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 10 -------------------------------------------------------------------- isymop: -1 0 0 -1 1 0 -1 0 1 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 11 -------------------------------------------------------------------- isymop: 0 0 1 -1 0 1 0 -1 1 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 12 -------------------------------------------------------------------- isymop: 0 0 -1 1 0 -1 0 1 -1 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 13 -------------------------------------------------------------------- isymop: 0 1 -1 1 0 -1 0 0 -1 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 14 -------------------------------------------------------------------- isymop: 0 -1 1 -1 0 1 0 0 1 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 15 -------------------------------------------------------------------- isymop: 1 -1 0 0 -1 1 0 -1 0 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 16 -------------------------------------------------------------------- isymop: -1 1 0 0 1 -1 0 1 0 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 17 -------------------------------------------------------------------- isymop: -1 0 1 -1 1 0 -1 0 0 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 18 -------------------------------------------------------------------- isymop: 1 0 -1 1 -1 0 1 0 0 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 19 -------------------------------------------------------------------- isymop: 1 0 -1 1 0 0 1 -1 0 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 20 -------------------------------------------------------------------- isymop: -1 0 1 -1 0 0 -1 1 0 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 21 -------------------------------------------------------------------- isymop: 0 -1 1 0 0 1 -1 0 1 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 22 -------------------------------------------------------------------- isymop: 0 1 -1 0 0 -1 1 0 -1 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 23 -------------------------------------------------------------------- isymop: -1 1 0 0 1 0 0 1 -1 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 24 -------------------------------------------------------------------- isymop: 1 -1 0 0 -1 0 0 -1 1 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 25 -------------------------------------------------------------------- isymop: 0 0 -1 0 1 -1 1 0 -1 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 26 -------------------------------------------------------------------- isymop: 0 0 1 0 -1 1 -1 0 1 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 27 -------------------------------------------------------------------- isymop: 0 -1 0 1 -1 0 0 -1 1 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 28 -------------------------------------------------------------------- isymop: 0 1 0 -1 1 0 0 1 -1 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 29 -------------------------------------------------------------------- isymop: -1 0 0 -1 0 1 -1 1 0 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 30 -------------------------------------------------------------------- isymop: 1 0 0 1 0 -1 1 -1 0 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 31 -------------------------------------------------------------------- isymop: 1 -1 0 1 0 -1 1 0 0 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 32 -------------------------------------------------------------------- isymop: -1 1 0 -1 0 1 -1 0 0 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 33 -------------------------------------------------------------------- isymop: -1 0 1 0 -1 1 0 0 1 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 34 -------------------------------------------------------------------- isymop: 1 0 -1 0 1 -1 0 0 -1 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 35 -------------------------------------------------------------------- isymop: 0 1 -1 -1 1 0 0 1 0 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 36 -------------------------------------------------------------------- isymop: 0 -1 1 1 -1 0 0 -1 0 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 37 -------------------------------------------------------------------- isymop: 1 0 -1 0 0 -1 0 1 -1 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 38 -------------------------------------------------------------------- isymop: -1 0 1 0 0 1 0 -1 1 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 39 -------------------------------------------------------------------- isymop: 0 -1 1 0 -1 0 1 -1 0 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 40 -------------------------------------------------------------------- isymop: 0 1 -1 0 1 0 -1 1 0 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 41 -------------------------------------------------------------------- isymop: -1 1 0 -1 0 0 -1 0 1 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 42 -------------------------------------------------------------------- isymop: 1 -1 0 1 0 0 1 0 -1 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 43 -------------------------------------------------------------------- isymop: -1 0 0 0 0 -1 0 -1 0 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 44 -------------------------------------------------------------------- isymop: 1 0 0 0 0 1 0 1 0 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 45 -------------------------------------------------------------------- isymop: 0 -1 0 -1 0 0 0 0 -1 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 46 -------------------------------------------------------------------- isymop: 0 1 0 1 0 0 0 0 1 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 47 -------------------------------------------------------------------- isymop: 0 0 -1 0 -1 0 -1 0 0 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) irot : 48 -------------------------------------------------------------------- isymop: 0 0 1 0 1 0 1 0 0 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 1) KPOINTS: k-points 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 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 -1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000 4 -1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000 5 1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000 6 -1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000 7 1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 8 -1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 9 1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000 10 -1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000 11 1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 12 -1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 13 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 14 -1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 15 1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000 16 -1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000 17 1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000 18 -1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000 19 1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 20 -1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 21 1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 -1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 24 -1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 25 1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000 26 -1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000 27 1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000 28 -1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000 29 1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 -1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 32 -1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 33 1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000 34 -1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000 35 1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 -1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000 38 -1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000 39 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 40 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 41 1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000 42 -1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000 43 1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000 44 -1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000 45 1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000 46 -1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000 47 1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 48 -1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 12.000000 0.333333 0.333333 0.000000 8.000000 -0.333333 0.333333 0.333333 6.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.333333 0.333333 12.000000 0.333333 0.333333 0.666667 8.000000 0.666667 -0.000000 -0.000000 6.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 9 number of dos NEDOS = 301 number of ions NIONS = 1 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 8000 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 135207 dimension x,y,z NGX = 20 NGY = 20 NGZ = 20 dimension x,y,z NGXF= 40 NGYF= 40 NGZF= 40 support grid NGXF= 80 NGYF= 80 NGZF= 80 ions per type = 1 NGX,Y,Z is equivalent to a cutoff of 12.85, 12.85, 12.85 a.u. NGXF,Y,Z is equivalent to a cutoff of 25.70, 25.70, 25.70 a.u. I would recommend the setting: dimension x,y,z NGX = 19 NGY = 19 NGZ = 19 SYSTEM = V POSCAR = V SF test 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 = 1 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 = 500.0 eV 36.75 Ry 6.06 a.u. 4.72 4.72 4.72*2*pi/ulx,y,z ENINI = 500.0 initial cutoff ENAUG = 598.5 eV augmentation charge cutoff NELM = 100; NELMIN= 5; NELMDL= -5 # of ELM steps EDIFF = 0.1E-05 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 = 2 max onsite mixed and CHGCAR VOSKOWN= 0 Vosko Wilk Nusair interpolation ROPT = 0.00000 Ionic relaxation EDIFFG = 0.1E-04 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= -0.153E-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 = 50.94 Ionic Valenz ZVAL = 11.00 Atomic Wigner-Seitz radii RWIGS = -1.00 virtual crystal weights VCA = 1.00 NELECT = 11.0000 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 = 2; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 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; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.28E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 13.34 90.00 Fermi-wavevector in a.u.,A,eV,Ry = 1.535315 2.901325 32.071552 2.357193 Thomas-Fermi vector in A = 2.642121 Write flags LWAVE = T write 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 = 10 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 = -- GGA type LEXCH = 2 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 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 -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before 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 3 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 2 SIGMA = 0.10 -------------------------------------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 13.34 direct lattice vectors reciprocal lattice vectors -1.493900000 1.493900000 1.493900000 0.000000000 0.334694424 0.334694424 1.493900000 -1.493900000 1.493900000 0.334694424 0.000000000 0.334694424 1.493900000 1.493900000 -1.493900000 0.334694424 0.334694424 0.000000000 length of vectors 2.587510701 2.587510701 2.587510701 0.473329394 0.473329394 0.473329394 old parameters found on file WAVECAR: energy-cutoff : 500.00 volume of cell : 13.34 direct lattice vectors reciprocal lattice vectors -1.493900000 1.493900000 1.493900000 0.000000000 0.334694424 0.334694424 1.493900000 -1.493900000 1.493900000 0.334694424 0.000000000 0.334694424 1.493900000 1.493900000 -1.493900000 0.334694424 0.334694424 0.000000000 length of vectors k-points in units of 2pi/SCALE and weight: k-points 0.00000000 0.00000000 0.00000000 0.037 0.00000000 0.33333333 0.33333333 0.444 0.33333333 0.33333333 0.66666667 0.296 0.66666667 -0.00000000 -0.00000000 0.222 k-points in reciprocal lattice and weights: k-points 0.00000000 0.00000000 0.00000000 0.037 0.33333333 0.00000000 0.00000000 0.444 0.33333333 0.33333333 0.00000000 0.296 -0.33333333 0.33333333 0.33333333 0.222 position of ions in fractional coordinates (direct lattice) 0.00000000 0.00000000 0.00000000 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 0.00000000 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 321 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 350 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 333 k-point 4 : -0.3333 0.3333 0.3333 plane waves: 334 maximum and minimum number of plane-waves per node : 350 321 maximum number of plane-waves: 350 maximum index in each direction: IXMAX= 5 IYMAX= 4 IZMAX= 4 IXMIN= -5 IYMIN= -5 IZMIN= -5 WARNING: aliasing errors must be expected set NGX to 22 to avoid them NGY is ok and might be reduce to 20 NGZ is ok and might be reduce to 20 aliasing errors are usually negligible using standard VASP settings and one can safely disregard these warnings 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 on root node 43541. kBytes ======================================================================== base : 30000. kBytes nonl-proj : 207. kBytes fftplans : 9608. kBytes grid : 3500. kBytes one-center: 15. kBytes wavefun : 211. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 9 NGY = 9 NGZ = 9 (NGX = 40 NGY = 40 NGZ = 40) gives a total of 729 points initial charge density was supplied: number of electron 11.0000001 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 131019 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.747 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 FEWALD executed in parallel FEWALD: cpu time 0.02: real time 0.00 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.08: real time 0.01 SETDIJ: cpu time 0.43: real time 0.05 EDDAV: cpu time 0.28: real time 0.04 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.80: real time 0.10 eigenvalue-minimisations : 72 total energy-change (2. order) :-0.3607050E+01 (-0.1329591E+03) number of electron 11.0000001 magnetization augmentation part 11.0000001 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.92704955 Ewald energy TEWEN = -1061.13304792 -1/2 Hartree DENC = -255.69199547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 28.52081228 PAW double counting = 1565.45123275 -1547.56812874 entropy T*S EENTRO = -0.00527157 eigenvalues EBANDS = -158.87611961 atomic energy EATOM = 1323.76841912 --------------------------------------------------- free energy TOTEN = -3.60704961 eV energy without entropy = -3.60177804 energy(sigma->0) = -3.60573172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 0.28: real time 0.03 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.28: real time 0.04 eigenvalue-minimisations : 73 total energy-change (2. order) :-0.6251543E+01 (-0.5022761E+01) number of electron 11.0000001 magnetization augmentation part 11.0000001 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.92704955 Ewald energy TEWEN = -1061.13304792 -1/2 Hartree DENC = -255.69199547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 28.52081228 PAW double counting = 1565.45123275 -1547.56812874 entropy T*S EENTRO = -0.00933688 eigenvalues EBANDS = -165.12359716 atomic energy EATOM = 1323.76841912 --------------------------------------------------- free energy TOTEN = -9.85859248 eV energy without entropy = -9.84925560 energy(sigma->0) = -9.85625826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 0.24: real time 0.03 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.25: real time 0.03 eigenvalue-minimisations : 63 total energy-change (2. order) :-0.1916239E+00 (-0.1867081E+00) number of electron 11.0000001 magnetization augmentation part 11.0000001 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.92704955 Ewald energy TEWEN = -1061.13304792 -1/2 Hartree DENC = -255.69199547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 28.52081228 PAW double counting = 1565.45123275 -1547.56812874 entropy T*S EENTRO = -0.00933676 eigenvalues EBANDS = -165.31522114 atomic energy EATOM = 1323.76841912 --------------------------------------------------- free energy TOTEN = -10.05021634 eV energy without entropy = -10.04087958 energy(sigma->0) = -10.04788215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 0.22: real time 0.03 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.22: real time 0.03 eigenvalue-minimisations : 63 total energy-change (2. order) :-0.6464665E-03 (-0.6462300E-03) number of electron 11.0000001 magnetization augmentation part 11.0000001 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.92704955 Ewald energy TEWEN = -1061.13304792 -1/2 Hartree DENC = -255.69199547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 28.52081228 PAW double counting = 1565.45123275 -1547.56812874 entropy T*S EENTRO = -0.00933676 eigenvalues EBANDS = -165.31586761 atomic energy EATOM = 1323.76841912 --------------------------------------------------- free energy TOTEN = -10.05086281 eV energy without entropy = -10.04152605 energy(sigma->0) = -10.04852862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 0.19: real time 0.02 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.33: real time 0.04 MIXING: cpu time 0.01: real time 0.00 -------------------------------------------- LOOP: cpu time 0.54: real time 0.07 eigenvalue-minimisations : 62 total energy-change (2. order) :-0.4900846E-05 (-0.4901315E-05) number of electron 11.0000001 magnetization augmentation part 4.5843479 magnetization Broyden mixing: rms(total) = 0.38931E+00 rms(broyden)= 0.38713E+00 rms(prec ) = 0.77935E+00 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.92704955 Ewald energy TEWEN = -1061.13304792 -1/2 Hartree DENC = -255.69199547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 28.52081228 PAW double counting = 1565.45123275 -1547.56812874 entropy T*S EENTRO = -0.00933676 eigenvalues EBANDS = -165.31587251 atomic energy EATOM = 1323.76841912 --------------------------------------------------- free energy TOTEN = -10.05086771 eV energy without entropy = -10.04153095 energy(sigma->0) = -10.04853352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.06: real time 0.01 SETDIJ: cpu time 0.30: real time 0.04 EDDIAG: cpu time 0.06: real time 0.01 RMM-DIIS: cpu time 0.25: real time 0.03 ORTHCH: cpu time 0.00: real time 0.00 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.32: real time 0.04 MIXING: cpu time 0.01: real time 0.00 -------------------------------------------- LOOP: cpu time 1.00: real time 0.13 eigenvalue-minimisations : 72 total energy-change (2. order) : 0.4542073E-01 (-0.1028885E-01) number of electron 11.0000001 magnetization augmentation part 4.6333393 magnetization Broyden mixing: rms(total) = 0.32511E+00 rms(broyden)= 0.32500E+00 rms(prec ) = 0.44839E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8427 1.8427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.92704955 Ewald energy TEWEN = -1061.13304792 -1/2 Hartree DENC = -251.49903640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 28.31112760 PAW double counting = 1512.01533700 -1494.93514383 entropy T*S EENTRO = -0.00953603 eigenvalues EBANDS = -168.45061607 atomic energy EATOM = 1323.76841912 --------------------------------------------------- free energy TOTEN = -10.00544698 eV energy without entropy = -9.99591095 energy(sigma->0) = -10.00306297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.06: real time 0.01 SETDIJ: cpu time 0.30: real time 0.04 EDDIAG: cpu time 0.06: real time 0.01 RMM-DIIS: cpu time 0.20: real time 0.03 ORTHCH: cpu time 0.00: real time 0.00 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.32: real time 0.04 MIXING: cpu time 0.01: real time 0.00 -------------------------------------------- LOOP: cpu time 0.96: real time 0.12 eigenvalue-minimisations : 73 total energy-change (2. order) : 0.7787893E-02 (-0.2217404E-02) number of electron 11.0000001 magnetization augmentation part 4.6454380 magnetization Broyden mixing: rms(total) = 0.13806E+00 rms(broyden)= 0.13805E+00 rms(prec ) = 0.17948E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7677 1.1386 2.3968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.92704955 Ewald energy TEWEN = -1061.13304792 -1/2 Hartree DENC = -250.12922671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 28.24893659 PAW double counting = 1442.02679998 -1425.54475140 entropy T*S EENTRO = -0.00854256 eigenvalues EBANDS = -169.15329574 atomic energy EATOM = 1323.76841912 --------------------------------------------------- free energy TOTEN = -9.99765908 eV energy without entropy = -9.98911652 energy(sigma->0) = -9.99552344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.06: real time 0.01 SETDIJ: cpu time 0.30: real time 0.04 EDDIAG: cpu time 0.06: real time 0.01 RMM-DIIS: cpu time 0.20: real time 0.03 ORTHCH: cpu time 0.00: real time 0.00 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.32: real time 0.04 MIXING: cpu time 0.01: real time 0.00 -------------------------------------------- LOOP: cpu time 0.96: real time 0.12 eigenvalue-minimisations : 72 total energy-change (2. order) : 0.1892672E-02 (-0.1258810E-03) number of electron 11.0000001 magnetization augmentation part 4.6417685 magnetization Broyden mixing: rms(total) = 0.59290E-02 rms(broyden)= 0.59288E-02 rms(prec ) = 0.11437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5800 2.4981 1.1209 1.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.92704955 Ewald energy TEWEN = -1061.13304792 -1/2 Hartree DENC = -250.12072559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 28.25453040 PAW double counting = 1402.39780367 -1386.19164756 entropy T*S EENTRO = -0.00851326 eigenvalues EBANDS = -168.88963481 atomic energy EATOM = 1323.76841912 --------------------------------------------------- free energy TOTEN = -9.99576641 eV energy without entropy = -9.98725315 energy(sigma->0) = -9.99363810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.06: real time 0.01 SETDIJ: cpu time 0.30: real time 0.04 EDDIAG: cpu time 0.06: real time 0.01 RMM-DIIS: cpu time 0.22: real time 0.03 ORTHCH: cpu time 0.00: real time 0.00 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.32: real time 0.04 MIXING: cpu time 0.01: real time 0.00 -------------------------------------------- LOOP: cpu time 0.97: real time 0.12 eigenvalue-minimisations : 77 total energy-change (2. order) : 0.6248862E-05 (-0.4989408E-05) number of electron 11.0000001 magnetization augmentation part 4.6422488 magnetization Broyden mixing: rms(total) = 0.20071E-02 rms(broyden)= 0.20069E-02 rms(prec ) = 0.30073E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8246 1.0381 1.1221 2.5086 2.6297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.92704955 Ewald energy TEWEN = -1061.13304792 -1/2 Hartree DENC = -250.07203143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 28.25270327 PAW double counting = 1400.68328469 -1384.48861981 entropy T*S EENTRO = -0.00844601 eigenvalues EBANDS = -168.92507162 atomic energy EATOM = 1323.76841912 --------------------------------------------------- free energy TOTEN = -9.99576016 eV energy without entropy = -9.98731415 energy(sigma->0) = -9.99364866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.06: real time 0.01 SETDIJ: cpu time 0.30: real time 0.04 EDDIAG: cpu time 0.06: real time 0.01 RMM-DIIS: cpu time 0.16: real time 0.02 ORTHCH: cpu time 0.00: real time 0.00 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.32: real time 0.04 MIXING: cpu time 0.01: real time 0.00 -------------------------------------------- LOOP: cpu time 0.91: real time 0.11 eigenvalue-minimisations : 55 total energy-change (2. order) :-0.2638173E-05 (-0.5987658E-06) number of electron 11.0000001 magnetization augmentation part 4.6424864 magnetization Broyden mixing: rms(total) = 0.97890E-03 rms(broyden)= 0.97843E-03 rms(prec ) = 0.15974E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6894 2.6464 2.5149 0.9584 1.1635 1.1635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.92704955 Ewald energy TEWEN = -1061.13304792 -1/2 Hartree DENC = -250.08760088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 28.25330069 PAW double counting = 1402.75339521 -1386.53753650 entropy T*S EENTRO = -0.00844322 eigenvalues EBANDS = -168.93129885 atomic energy EATOM = 1323.76841912 --------------------------------------------------- free energy TOTEN = -9.99576280 eV energy without entropy = -9.98731958 energy(sigma->0) = -9.99365200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.06: real time 0.01 SETDIJ: cpu time 0.30: real time 0.04 EDDIAG: cpu time 0.06: real time 0.01 RMM-DIIS: cpu time 0.12: real time 0.01 ORTHCH: cpu time 0.00: real time 0.00 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.54: real time 0.07 eigenvalue-minimisations : 38 total energy-change (2. order) : 0.3651744E-06 (-0.1644459E-06) number of electron 11.0000001 magnetization augmentation part 4.6424864 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.92704955 Ewald energy TEWEN = -1061.13304792 -1/2 Hartree DENC = -250.10153291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 28.25398425 PAW double counting = 1402.64345375 -1386.42726146 entropy T*S EENTRO = -0.00845882 eigenvalues EBANDS = -168.91836799 atomic energy EATOM = 1323.76841912 --------------------------------------------------- free energy TOTEN = -9.99576244 eV energy without entropy = -9.98730362 energy(sigma->0) = -9.99364773 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9339 (the norm of the test charge is 1.0000) 1 -46.7799 E-fermi : 5.8440 XC(G=0): -13.1912 alpha+bet :-14.7286 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.1000 2.00000 2 -31.1000 2.00000 3 -31.1000 2.00000 4 -0.8135 2.00000 5 5.9740 -0.05634 6 5.9740 -0.05634 7 5.9740 -0.05634 8 7.9863 0.00000 9 7.9863 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -31.8193 2.00000 2 -31.3230 2.00000 3 -31.1057 2.00000 4 2.1931 2.00000 5 4.7849 2.00000 6 5.8393 1.09742 7 7.8334 0.00000 8 8.2028 0.00000 9 8.5896 0.00000 k-point 3 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -31.7500 2.00000 2 -31.7500 2.00000 3 -31.2176 2.00000 4 3.9783 2.00000 5 4.7083 2.00000 6 4.7083 2.00000 7 8.2625 0.00000 8 8.2625 0.00000 9 14.7714 0.00000 k-point 4 : -0.3333 0.3333 0.3333 band No. band energies occupation 1 -31.7199 2.00000 2 -31.5773 2.00000 3 -31.5773 2.00000 4 3.3837 2.00000 5 3.7563 2.00000 6 7.3550 0.00000 7 7.3550 0.00000 8 8.4115 0.00000 9 11.0541 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -38.486 -0.000 -0.000 8.461 0.000 0.000 -0.000 0.000 -0.000 -38.486 -0.000 0.000 8.461 0.000 0.000 -0.000 -0.000 -0.000 -38.486 0.000 0.000 8.461 -0.000 0.000 8.461 0.000 0.000 4.876 -0.000 -0.000 0.000 -0.000 0.000 8.461 0.000 -0.000 4.876 -0.000 -0.000 0.000 0.000 0.000 8.461 -0.000 -0.000 4.876 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -5.396 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -5.396 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -5.672 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -5.672 0.000 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0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- total charge # of ion s p d tot ---------------------------------------- 1 0.363 6.264 3.055 9.683 CHARGE: cpu time 0.32: real time 0.04 FORLOC: cpu time 0.01: real time 0.00 FORNL : cpu time 1.73: real time 0.22 STRESS: cpu time 0.63: real time 0.63 FORCOR: cpu time 0.01: real time 0.01 FORHAR: cpu time 0.01: real time 0.01 MIXING: cpu time 0.00: real time 0.00 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 101.92705 101.92705 101.92705 Ewald -353.71100 -353.71100 -353.71100 0.00000 0.00000 -0.00000 Hartree 83.36698 83.36698 83.36698 -0.00000 -0.00000 -0.00000 E(xc) -58.96320 -58.96320 -58.96320 -0.00000 -0.00000 -0.00000 Local 115.39901 115.39901 115.39901 -0.00000 -0.00000 -0.00000 n-local -71.87875 -72.73245 -72.73242 1.40721 -1.99586 -1.40717 augment 35.01424 35.01424 35.01424 0.00000 0.00000 0.00000 Kinetic 153.23946 146.10857 146.10852 -1.47409 2.71298 1.47403 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.92928 -0.92928 -0.92928 -0.00000 0.00000 -0.00000 in kB -111.64272 -111.64272 -111.64272 -0.00000 0.00000 -0.00000 external pressure = -111.64 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 13.34 direct lattice vectors reciprocal lattice vectors -1.493900000 1.493900000 1.493900000 0.000000000 0.334694424 0.334694424 1.493900000 -1.493900000 1.493900000 0.334694424 0.000000000 0.334694424 1.493900000 1.493900000 -1.493900000 0.334694424 0.334694424 0.000000000 length of vectors 2.587510701 2.587510701 2.587510701 0.473329394 0.473329394 0.473329394 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.107E-13 -.450E-14 -.881E-15 0.113E-14 -.213E-14 -.237E-14 -.258E-25 0.388E-25 -.517E-25 -.206E-13 -.136E-13 0.301E-13 ----------------------------------------------------------------------------------------------- -.107E-13 -.450E-14 -.881E-15 0.113E-14 -.213E-14 -.237E-14 -.258E-25 0.388E-25 -.517E-25 -.206E-13 -.136E-13 0.301E-13 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -9.99576244 eV energy without entropy= -9.98730362 energy(sigma->0) = -9.99364773 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.04: real time 0.04 -------------------------------------------------------------------------------------------------------- writing wavefunctions LOOP+: cpu time 10.33: real time 1.98 4ORBIT: cpu time 0.00: real time 0.00 Writing non-normalized projected localized orbitals... # of ions: 1 # of spin-components 1 # of k-points: 4 # of bands: 9 total charge # of ion s p d tot ---------------------------------------- 1 0.363 6.264 3.055 9.683 total amount of memory used by VASP on root node 43541. kBytes ======================================================================== base : 30000. kBytes nonl-proj : 207. kBytes fftplans : 9608. kBytes grid : 3500. kBytes one-center: 15. kBytes wavefun : 211. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 10.817 User time (sec): 10.433 System time (sec): 0.384 Elapsed time (sec): 2.459 Maximum memory used (kb): 73516. Average memory used (kb): 0. Minor page faults: 26599 Major page faults: 0 Voluntary context switches: 156