vasp.5.3.3 18Dez12 (build Mar 01 2018 17:15:27) complex executed on LinuxIFC date 2018.11.15 06:16:33 running on 24 total cores distrk: each k-point on 24 cores, 1 groups distr: one band on NCORES_PER_BAND= 1 cores, 24 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW Ba_sv 17Apr2000 POTCAR: PAW Ti_sv 07Sep2000 POTCAR: PAW O_s 06May1998 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend that you set | | NPAR = 4 - approx SQRT( number of cores) | | (number of cores/NPAR must be integer) | | This setting will greatly improve the performance of VASP for DFT. | | The default NPAR=number of cores might be grossly inefficient | | on modern multi-core architectures or massively parallel machines. | | Do your own testing. | | Unfortunately you need to use the default for hybrid, GW and RPA | | calculations. | | | ----------------------------------------------------------------------------- POTCAR: PAW Ba_sv 17Apr2000 VRHFIN =Ba: s2p6s2 LEXCH = CA EATOM = 704.0172 eV, 51.7438 Ry TITEL = PAW Ba_sv 17Apr2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.400 partial core radius POMASS = 137.327; ZVAL = 10.000 mass and valenz RCORE = 2.800 outmost cutoff radius RWIGS = 3.740; RWIGS = 1.979 wigner-seitz radius (au A) ENMAX = 186.981; ENMIN = 140.236 eV RCLOC = 2.516 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 351.165 DEXC = .000 RMAX = 3.372 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.976 core radius for depl-charge QCUT = -3.707; QGAM = 7.414 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 2.800 0 .000 23 2.800 1 .000 23 2.700 1 2.000 23 2.700 2 .000 23 2.700 2 .000 23 2.700 local pseudopotential read in partial core-charges 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 Ti_sv 07Sep2000 VRHFIN =Ti: 3s3p4s3d LEXCH = CA EATOM = 1588.8698 eV, 116.7786 Ry TITEL = PAW Ti_sv 07Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.000 partial core radius POMASS = 47.880; ZVAL = 12.000 mass and valenz RCORE = 2.300 outmost cutoff radius RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A) ENMAX = 274.719; ENMIN = 206.039 eV RCLOC = 1.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 482.848 DEXC = .000 RMAX = 2.782 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.381 radius for radial grids QCUT = -4.493; QGAM = 8.987 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 1.800 0 .000 23 2.300 0 .000 23 1.800 0 .000 23 2.300 1 .000 23 2.300 1 -.100 23 2.300 2 .000 23 2.300 2 .000 23 2.300 3 .000 7 .000 local pseudopotential read in partial core-charges 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 O_s 06May1998 VRHFIN =O: s2p4 LEXCH = CA EATOM = 431.4447 eV, 31.7103 Ry TITEL = PAW O_s 06May1998 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = .000 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.850 outmost cutoff radius RWIGS = 1.700; RWIGS = .900 wigner-seitz radius (au A) ENMAX = 282.604; ENMIN = 211.953 eV RCLOC = .804 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 412.352 DEXC = .000 RMAX = 2.743 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.878 core radius for depl-charge QCUT = -4.558; QGAM = 9.115 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 1.500 0 .000 23 1.500 1 .000 23 1.850 1 .000 23 1.850 2 .000 7 .000 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in 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 ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'small supercell' and for smaller cells | | it is recommended to use the reciprocal-space projection scheme! | | The real space optimization is not efficient for small cells and it | | is also less accurate ... | | Therefore set LREAL=.FALSE. in the INCAR file | | | ----------------------------------------------------------------------------- Optimization of the real space projectors (new method) maximal supplied QI-value = 13.42 optimisation between [QCUT,QGAM] = [ 11.67, 23.35] = [ 38.16,152.62] Ry Optimized for a Real-space Cutoff 1.68 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 12 11.673 7.180 0.16E-04 0.32E-05 0.25E-07 0 12 11.673 14.700 0.40E-04 0.92E-05 0.10E-06 1 11 11.673 3.780 0.16E-05 0.97E-05 0.11E-06 1 11 11.673 4.341 0.16E-04 0.58E-04 0.38E-06 2 11 11.673 5.806 0.43E-04 0.30E-04 0.19E-06 2 11 11.673 65.524 0.22E-03 0.15E-03 0.80E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 16.25 optimisation between [QCUT,QGAM] = [ 11.54, 23.24] = [ 37.28,151.24] Ry Optimized for a Real-space Cutoff 1.53 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 11 11.539 4.153 0.92E-05 0.69E-06 0.15E-07 0 11 11.539 13.322 0.34E-04 0.65E-05 0.40E-07 1 10 11.539 4.820 0.16E-05 0.33E-05 0.26E-07 1 10 11.539 4.841 0.80E-04 0.40E-04 0.18E-06 2 10 11.539 3.880 0.11E-04 0.16E-04 0.52E-07 2 10 11.539 47.442 0.13E-03 0.13E-03 0.26E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 20.41 optimisation between [QCUT,QGAM] = [ 11.63, 23.27] = [ 37.90,151.59] Ry Optimized for a Real-space Cutoff 1.25 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 11.633 3.250 0.70E-05 0.11E-04 0.40E-07 0 9 11.633 32.044 0.93E-04 0.19E-03 0.26E-06 1 8 11.633 3.912 0.30E-04 0.49E-04 0.75E-07 1 8 11.633 27.468 0.14E-03 0.20E-03 0.17E-06 PAW Ba_sv 17Apr2000 : energy of atom 1 EATOM= -704.0172 kinetic energy error for atom= 0.0005 (will be added to EATOM!!) PAW Ti_sv 07Sep2000 : energy of atom 2 EATOM=-1588.8698 kinetic energy error for atom= 0.0042 (will be added to EATOM!!) PAW O_s 06May1998 : energy of atom 3 EATOM= -431.4447 kinetic energy error for atom= 0.0050 (will be added to EATOM!!) POSCAR: Ba1 Ti1 O3 positions in direct lattice 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 0.500 0.500 0.500- 3 2.85 4 2.85 5 2.85 4 2.85 5 2.85 3 2.85 4 2.85 4 2.85 3 2.85 5 2.85 5 2.85 3 2.85 2 3.50 2 3.50 2 3.50 2 3.50 2 0.000 0.000 0.000- 3 2.02 4 2.02 5 2.02 3 2.02 5 2.02 4 2.02 1 3.50 1 3.50 1 3.50 1 3.50 1 3.50 1 3.50 1 3.50 1 3.50 3 0.000 0.000 0.500- 2 2.02 2 2.02 1 2.85 1 2.85 1 2.85 1 2.85 4 0.500 0.000 0.000- 2 2.02 2 2.02 1 2.85 1 2.85 1 2.85 1 2.85 5 0.000 0.500 0.000- 2 2.02 2 2.02 1 2.85 1 2.85 1 2.85 1 2.85 LATTYP: Found a simple cubic cell. ALAT = 4.0364640000 Lattice vectors: A1 = ( 4.0364640000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 4.0364640000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 4.0364640000) 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 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 simple 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 . Analysis of magnetic symmetry: ===================================================================== Subroutine MAGSYM returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial space group operations (whereof 48 operations were pure point group operations) and found also 1 'primitive' translations The magnetic 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) ( 2-> 2) ( 3-> 3) ( 4-> 4) ( 5-> 5) 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) ( 2-> 2) ( 3-> 3) ( 4-> 4) ( 5-> 5) 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) ( 2-> 2) ( 3-> 4) ( 4-> 5) ( 5-> 3) 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) ( 2-> 2) ( 3-> 4) ( 4-> 5) ( 5-> 3) 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) ( 2-> 2) ( 3-> 5) ( 4-> 3) ( 5-> 4) 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) ( 2-> 2) ( 3-> 5) ( 4-> 3) ( 5-> 4) irot : 7 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 3) ( 4-> 5) ( 5-> 4) irot : 8 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 3) ( 4-> 5) ( 5-> 4) irot : 9 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 5) ( 4-> 4) ( 5-> 3) irot : 10 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 5) ( 4-> 4) ( 5-> 3) irot : 11 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 4) ( 4-> 3) ( 5-> 5) irot : 12 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 4) ( 4-> 3) ( 5-> 5) irot : 13 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 3) ( 4-> 4) ( 5-> 5) irot : 14 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 3) ( 4-> 4) ( 5-> 5) irot : 15 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 4) ( 4-> 5) ( 5-> 3) irot : 16 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 4) ( 4-> 5) ( 5-> 3) irot : 17 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 5) ( 4-> 3) ( 5-> 4) irot : 18 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 5) ( 4-> 3) ( 5-> 4) irot : 19 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 3) ( 4-> 5) ( 5-> 4) irot : 20 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 3) ( 4-> 5) ( 5-> 4) irot : 21 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 5) ( 4-> 4) ( 5-> 3) irot : 22 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 5) ( 4-> 4) ( 5-> 3) irot : 23 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 4) ( 4-> 3) ( 5-> 5) irot : 24 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 4) ( 4-> 3) ( 5-> 5) irot : 25 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 4) ( 4-> 5) ( 5-> 3) irot : 26 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 4) ( 4-> 5) ( 5-> 3) irot : 27 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 5) ( 4-> 3) ( 5-> 4) irot : 28 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 5) ( 4-> 3) ( 5-> 4) irot : 29 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 3) ( 4-> 4) ( 5-> 5) irot : 30 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 3) ( 4-> 4) ( 5-> 5) irot : 31 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 4) ( 4-> 3) ( 5-> 5) irot : 32 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 4) ( 4-> 3) ( 5-> 5) irot : 33 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 3) ( 4-> 5) ( 5-> 4) irot : 34 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 3) ( 4-> 5) ( 5-> 4) irot : 35 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 5) ( 4-> 4) ( 5-> 3) irot : 36 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 5) ( 4-> 4) ( 5-> 3) irot : 37 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 5) ( 4-> 3) ( 5-> 4) irot : 38 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 5) ( 4-> 3) ( 5-> 4) irot : 39 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 3) ( 4-> 4) ( 5-> 5) irot : 40 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 3) ( 4-> 4) ( 5-> 5) irot : 41 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 4) ( 4-> 5) ( 5-> 3) irot : 42 -------------------------------------------------------------------- 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) ( 2-> 2) ( 3-> 4) ( 4-> 5) ( 5-> 3) 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) ( 2-> 2) ( 3-> 5) ( 4-> 4) ( 5-> 3) 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) ( 2-> 2) ( 3-> 5) ( 4-> 4) ( 5-> 3) 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) ( 2-> 2) ( 3-> 3) ( 4-> 5) ( 5-> 4) 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) ( 2-> 2) ( 3-> 3) ( 4-> 5) ( 5-> 4) 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) ( 2-> 2) ( 3-> 4) ( 4-> 3) ( 5-> 5) 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) ( 2-> 2) ( 3-> 4) ( 4-> 3) ( 5-> 5) KPOINTS: pymatgen 4.7.6+ generated KPOINTS with g 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 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 10 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.083333 0.083333 0.083333 8.000000 0.250000 0.083333 0.083333 24.000000 0.416667 0.083333 0.083333 24.000000 0.250000 0.250000 0.083333 24.000000 0.416667 0.250000 0.083333 48.000000 0.416667 0.416667 0.083333 24.000000 0.250000 0.250000 0.250000 8.000000 0.416667 0.250000 0.250000 24.000000 0.416667 0.416667 0.250000 24.000000 0.416667 0.416667 0.416667 8.000000 Following cartesian coordinates: Coordinates Weight 0.020645 0.020645 0.020645 8.000000 0.061935 0.020645 0.020645 24.000000 0.103226 0.020645 0.020645 24.000000 0.061935 0.061935 0.020645 24.000000 0.103226 0.061935 0.020645 48.000000 0.103226 0.103226 0.020645 24.000000 0.061935 0.061935 0.061935 8.000000 0.103226 0.061935 0.061935 24.000000 0.103226 0.103226 0.061935 24.000000 0.103226 0.103226 0.103226 8.000000 TETIRR: Found 88 inequivalent tetrahedra from 1296 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 10 k-points in BZ NKDIM = 10 number of bands NBANDS= 48 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 = 27000 max r-space proj IRMAX = 8146 max aug-charges IRDMAX= 25895 dimension x,y,z NGX = 30 NGY = 30 NGZ = 30 dimension x,y,z NGXF= 60 NGYF= 60 NGZF= 60 support grid NGXF= 60 NGYF= 60 NGZF= 60 ions per type = 1 1 3 NGX,Y,Z is equivalent to a cutoff of 12.36, 12.36, 12.36 a.u. NGXF,Y,Z is equivalent to a cutoff of 24.71, 24.71, 24.71 a.u. I would recommend the setting: dimension x,y,z NGX = 30 NGY = 30 NGZ = 30 SYSTEM = unknown system POSCAR = Ba1 Ti1 O3 Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 1 charge: 1-file 2-atom 10-const ISPIN = 2 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 = 520.0 eV 38.22 Ry 6.18 a.u. 7.51 7.51 7.51*2*pi/ulx,y,z ENINI = 520.0 initial cutoff ENAUG = 482.8 eV augmentation charge cutoff NELM = 100; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.3E-03 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 0 Vosko Wilk Nusair interpolation ROPT = -0.00025 -0.00025 -0.00025 Ionic relaxation EDIFFG = 0.3E-02 stopping-criterion for IOM NSW = 99 number of steps for IOM NBLOCK = 1; KBLOCK = 99 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.372E-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 = 137.33 47.88 16.00 Ionic Valenz ZVAL = 10.00 12.00 6.00 Atomic Wigner-Seitz radii RWIGS = -1.00 -1.00 -1.00 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 40.0000 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 = 0.05 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 = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.13E-05 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 13.15 88.76 Fermi-wavevector in a.u.,A,eV,Ry = 1.387055 2.621154 26.176550 1.923922 Thomas-Fermi vector in A = 2.511313 Write flags LWAVE = F 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 = 11 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 -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run 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 28 real space projection 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) Fermi weights with tetrahedron method with Bloechl corrections -------------------------------------------------------------------------------------------------------- energy-cutoff : 520.00 volume of cell : 65.77 direct lattice vectors reciprocal lattice vectors 4.036464000 0.000000000 0.000000000 0.247741588 0.000000000 0.000000000 0.000000000 4.036464000 0.000000000 0.000000000 0.247741588 0.000000000 0.000000000 0.000000000 4.036464000 0.000000000 0.000000000 0.247741588 length of vectors 4.036464000 4.036464000 4.036464000 0.247741588 0.247741588 0.247741588 k-points in units of 2pi/SCALE and weight: pymatgen 4.7.6+ generated KPOINTS with g 0.02064513 0.02064513 0.02064513 0.037 0.06193540 0.02064513 0.02064513 0.111 0.10322566 0.02064513 0.02064513 0.111 0.06193540 0.06193540 0.02064513 0.111 0.10322566 0.06193540 0.02064513 0.222 0.10322566 0.10322566 0.02064513 0.111 0.06193540 0.06193540 0.06193540 0.037 0.10322566 0.06193540 0.06193540 0.111 0.10322566 0.10322566 0.06193540 0.111 0.10322566 0.10322566 0.10322566 0.037 k-points in reciprocal lattice and weights: pymatgen 4.7.6+ generated KPOINTS with g 0.08333333 0.08333333 0.08333333 0.037 0.25000000 0.08333333 0.08333333 0.111 0.41666667 0.08333333 0.08333333 0.111 0.25000000 0.25000000 0.08333333 0.111 0.41666667 0.25000000 0.08333333 0.222 0.41666667 0.41666667 0.08333333 0.111 0.25000000 0.25000000 0.25000000 0.037 0.41666667 0.25000000 0.25000000 0.111 0.41666667 0.41666667 0.25000000 0.111 0.41666667 0.41666667 0.41666667 0.037 position of ions in fractional coordinates (direct lattice) 0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.50000000 0.00000000 position of ions in cartesian coordinates (Angst): 2.01823200 2.01823200 2.01823200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.01823200 2.01823200 0.00000000 0.00000000 0.00000000 2.01823200 0.00000000 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0833 0.0833 0.0833 plane waves: 1791 k-point 2 : 0.2500 0.0833 0.0833 plane waves: 1780 k-point 3 : 0.4167 0.0833 0.0833 plane waves: 1769 k-point 4 : 0.2500 0.2500 0.0833 plane waves: 1780 k-point 5 : 0.4167 0.2500 0.0833 plane waves: 1773 k-point 6 : 0.4167 0.4167 0.0833 plane waves: 1752 k-point 7 : 0.2500 0.2500 0.2500 plane waves: 1791 k-point 8 : 0.4167 0.2500 0.2500 plane waves: 1770 k-point 9 : 0.4167 0.4167 0.2500 plane waves: 1764 k-point 10 : 0.4167 0.4167 0.4167 plane waves: 1766 maximum and minimum number of plane-waves per node : 1791 1752 maximum number of plane-waves: 1791 maximum index in each direction: IXMAX= 7 IYMAX= 7 IZMAX= 7 IXMIN= -7 IYMIN= -7 IZMIN= -7 NGX is ok and might be reduce to 30 NGY is ok and might be reduce to 30 NGZ is ok and might be reduce to 30 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 39312. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 3580. kBytes fftplans : 923. kBytes grid : 3456. kBytes one-center: 155. kBytes wavefun : 1198. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 15 NGY = 15 NGZ = 15 (NGX = 60 NGY = 60 NGZ = 60) gives a total of 3375 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 40.0000000 magnetization 3.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 7881 Maximum index for augmentation-charges 1042 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.439 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 FEWALD executed in parallel FEWALD: cpu time 0.00: real time 0.00 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.01: real time 0.01 SETDIJ: cpu time 0.01: real time 0.01 EDDAV: cpu time 0.77: real time 0.78 BZINTS: Fermi energy: 13.202256; 40.000000 electrons Band energy:-127.335939; BLOECHL correction: -0.062807 DOS: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 0.80: real time 0.81 eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2549651E+03 (-0.2014860E+04) number of electron 40.0000000 magnetization 3.0000000 augmentation part 40.0000000 magnetization 3.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 269.53405010 Ewald energy TEWEN = -2797.16272432 -1/2 Hartree DENC = -854.66128940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 173.59764464 PAW double counting = 2379.09467441 -2375.30276327 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -127.33593892 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = 254.96512565 eV energy without entropy = 254.96512565 energy(sigma->0) = 254.96512565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 0.97: real time 0.98 BZINTS: Fermi energy: 0.797737; 40.000000 electrons Band energy:-427.761310; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.98: real time 0.98 eigenvalue-minimisations : 2472 total energy-change (2. order) :-0.3004254E+03 (-0.2842609E+03) number of electron 40.0000000 magnetization 3.0000000 augmentation part 40.0000000 magnetization 3.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 269.53405010 Ewald energy TEWEN = -2797.16272432 -1/2 Hartree DENC = -854.66128940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 173.59764464 PAW double counting = 2379.09467441 -2375.30276327 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -427.76130972 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = -45.46024515 eV energy without entropy = -45.46024515 energy(sigma->0) = -45.46024515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 0.89: real time 0.89 BZINTS: Fermi energy: 0.589257; 40.000000 electrons Band energy:-436.562324; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.89: real time 0.89 eigenvalue-minimisations : 2280 total energy-change (2. order) :-0.8801014E+01 (-0.8781723E+01) number of electron 40.0000000 magnetization 3.0000000 augmentation part 40.0000000 magnetization 3.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 269.53405010 Ewald energy TEWEN = -2797.16272432 -1/2 Hartree DENC = -854.66128940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 173.59764464 PAW double counting = 2379.09467441 -2375.30276327 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -436.56232414 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = -54.26125957 eV energy without entropy = -54.26125957 energy(sigma->0) = -54.26125957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 0.98: real time 0.99 BZINTS: Fermi energy: 0.541238; 40.000000 electrons Band energy:-436.680391; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.98: real time 0.99 eigenvalue-minimisations : 2472 total energy-change (2. order) :-0.1180669E+00 (-0.1180557E+00) number of electron 40.0000000 magnetization 3.0000000 augmentation part 40.0000000 magnetization 3.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 269.53405010 Ewald energy TEWEN = -2797.16272432 -1/2 Hartree DENC = -854.66128940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 173.59764464 PAW double counting = 2379.09467441 -2375.30276327 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -436.68039104 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = -54.37932648 eV energy without entropy = -54.37932648 energy(sigma->0) = -54.37932648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 0.94: real time 0.95 BZINTS: Fermi energy: 0.538178; 40.000000 electrons Band energy:-436.682050; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.02: real time 0.02 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.97: real time 0.97 eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.1658770E-02 (-0.1658749E-02) number of electron 40.0000004 magnetization -0.3977308 augmentation part 6.5935955 magnetization -0.3180378 Broyden mixing: rms(total) = 0.19154E+01 rms(broyden)= 0.19154E+01 rms(prec ) = 0.47469E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 269.53405010 Ewald energy TEWEN = -2797.16272432 -1/2 Hartree DENC = -854.66128940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 173.59764464 PAW double counting = 2379.09467441 -2375.30276327 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -436.68204981 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = -54.38098525 eV energy without entropy = -54.38098525 energy(sigma->0) = -54.38098525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.01: real time 0.01 SETDIJ: cpu time 0.00: real time 0.00 EDDIAG: cpu time 0.14: real time 0.14 RMM-DIIS: cpu time 0.34: real time 0.34 ORTHCH: cpu time 0.01: real time 0.01 BZINTS: Fermi energy: 3.862699; 40.000000 electrons Band energy:-423.435092; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.02: real time 0.02 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.53: real time 0.53 eigenvalue-minimisations : 1942 total energy-change (2. order) : 0.9111037E+01 (-0.1542606E+01) number of electron 40.0000002 magnetization -0.0768392 augmentation part 5.6478068 magnetization -0.1144246 Broyden mixing: rms(total) = 0.98824E+00 rms(broyden)= 0.98814E+00 rms(prec ) = 0.20185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6953 0.6953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 269.53405010 Ewald energy TEWEN = -2797.16272432 -1/2 Hartree DENC = -852.69692949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.20561992 PAW double counting = 2455.88941581 -2459.80576012 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -423.43509233 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = -45.26994804 eV energy without entropy = -45.26994804 energy(sigma->0) = -45.26994804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.01: real time 0.01 SETDIJ: cpu time 0.00: real time 0.00 EDDIAG: cpu time 0.14: real time 0.14 RMM-DIIS: cpu time 0.34: real time 0.34 ORTHCH: cpu time 0.01: real time 0.01 BZINTS: Fermi energy: 2.746752; 40.000000 electrons Band energy:-429.304491; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.02: real time 0.02 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.52: real time 0.53 eigenvalue-minimisations : 1953 total energy-change (2. order) : 0.1011073E+01 (-0.1572211E+00) number of electron 40.0000003 magnetization 0.0703520 augmentation part 5.8234789 magnetization 0.0627849 Broyden mixing: rms(total) = 0.33252E+00 rms(broyden)= 0.33251E+00 rms(prec ) = 0.86199E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8144 0.9758 0.6530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 269.53405010 Ewald energy TEWEN = -2797.16272432 -1/2 Hartree DENC = -847.42824082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 174.35497886 PAW double counting = 2490.35042129 -2491.80434153 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -429.30449053 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = -44.25887455 eV energy without entropy = -44.25887455 energy(sigma->0) = -44.25887455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.01: real time 0.01 SETDIJ: cpu time 0.00: real time 0.00 EDDIAG: cpu time 0.14: real time 0.14 RMM-DIIS: cpu time 0.38: real time 0.38 ORTHCH: cpu time 0.01: real time 0.01 BZINTS: Fermi energy: 2.950167; 40.000000 electrons Band energy:-437.325243; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.02: real time 0.02 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.56: real time 0.56 eigenvalue-minimisations : 1990 total energy-change (2. order) : 0.2346865E+00 (-0.2889895E-01) number of electron 40.0000002 magnetization 0.0431293 augmentation part 5.8169596 magnetization 0.0476653 Broyden mixing: rms(total) = 0.25517E+00 rms(broyden)= 0.25517E+00 rms(prec ) = 0.50849E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0752 1.9270 0.8244 0.4741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 269.53405010 Ewald energy TEWEN = -2797.16272432 -1/2 Hartree DENC = -839.40412993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 174.15596577 PAW double counting = 2527.92006125 -2528.94364076 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -437.32524253 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = -44.02418803 eV energy without entropy = -44.02418803 energy(sigma->0) = -44.02418803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.01: real time 0.01 SETDIJ: cpu time 0.00: real time 0.00 EDDIAG: cpu time 0.14: real time 0.14 RMM-DIIS: cpu time 0.40: real time 0.40 ORTHCH: cpu time 0.01: real time 0.01 BZINTS: Fermi energy: 2.890135; 40.000000 electrons Band energy:-439.230278; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.02: real time 0.02 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.58: real time 0.58 eigenvalue-minimisations : 2039 total energy-change (2. order) :-0.2583899E-01 (-0.7152496E-02) number of electron 40.0000002 magnetization 0.0081890 augmentation part 5.8065087 magnetization 0.0099537 Broyden mixing: rms(total) = 0.21596E+00 rms(broyden)= 0.21596E+00 rms(prec ) = 0.56165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1198 2.1197 0.9461 0.8729 0.5405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 269.53405010 Ewald energy TEWEN = -2797.16272432 -1/2 Hartree DENC = -838.75963782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 174.15467062 PAW double counting = 2572.29610228 -2572.08368210 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -439.23027818 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = -44.05002702 eV energy without entropy = -44.05002702 energy(sigma->0) = -44.05002702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.01: real time 0.01 SETDIJ: cpu time 0.00: real time 0.00 EDDIAG: cpu time 0.14: real time 0.14 RMM-DIIS: cpu time 0.34: real time 0.34 ORTHCH: cpu time 0.01: real time 0.01 BZINTS: Fermi energy: 2.843706; 40.000000 electrons Band energy:-434.028311; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.02: real time 0.02 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.53: real time 0.53 eigenvalue-minimisations : 1945 total energy-change (2. order) : 0.7418113E-01 (-0.5767688E-02) number of electron 40.0000002 magnetization -0.0063532 augmentation part 5.7659855 magnetization -0.0046343 Broyden mixing: rms(total) = 0.47455E-01 rms(broyden)= 0.47441E-01 rms(prec ) = 0.11716E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2433 2.4940 1.5831 0.5437 0.8365 0.7591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 269.53405010 Ewald energy TEWEN = -2797.16272432 -1/2 Hartree DENC = -844.99129816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 174.37514127 PAW double counting = 2581.37860409 -2580.28278012 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -434.02831114 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = -43.97584589 eV energy without entropy = -43.97584589 energy(sigma->0) = -43.97584589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.01: real time 0.01 SETDIJ: cpu time 0.00: real time 0.00 EDDIAG: cpu time 0.14: real time 0.14 RMM-DIIS: cpu time 0.32: real time 0.32 ORTHCH: cpu time 0.01: real time 0.01 BZINTS: Fermi energy: 2.836498; 40.000000 electrons Band energy:-434.039765; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.02: real time 0.02 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.51: real time 0.51 eigenvalue-minimisations : 1835 total energy-change (2. order) : 0.1681734E-02 (-0.2493702E-03) number of electron 40.0000002 magnetization -0.0020620 augmentation part 5.7647799 magnetization -0.0023733 Broyden mixing: rms(total) = 0.30803E-01 rms(broyden)= 0.30802E-01 rms(prec ) = 0.88418E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2001 2.6133 1.4469 0.5376 0.9450 0.9450 0.7129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 269.53405010 Ewald energy TEWEN = -2797.16272432 -1/2 Hartree DENC = -845.42200217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 174.40482593 PAW double counting = 2585.06711982 -2583.55714093 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -434.03976497 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = -43.97416416 eV energy without entropy = -43.97416416 energy(sigma->0) = -43.97416416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.01: real time 0.01 SETDIJ: cpu time 0.00: real time 0.00 EDDIAG: cpu time 0.14: real time 0.14 RMM-DIIS: cpu time 0.36: real time 0.36 ORTHCH: cpu time 0.01: real time 0.01 BZINTS: Fermi energy: 2.789271; 40.000000 electrons Band energy:-434.986751; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.02: real time 0.02 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.54: real time 0.55 eigenvalue-minimisations : 1795 total energy-change (2. order) : 0.2572894E-02 (-0.1727652E-03) number of electron 40.0000002 magnetization -0.0000499 augmentation part 5.7688512 magnetization -0.0003669 Broyden mixing: rms(total) = 0.77731E-02 rms(broyden)= 0.77722E-02 rms(prec ) = 0.17643E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2536 2.5207 2.1113 1.2487 0.8777 0.8431 0.5340 0.6400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 269.53405010 Ewald energy TEWEN = -2797.16272432 -1/2 Hartree DENC = -844.65235741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 174.38140890 PAW double counting = 2584.93523611 -2583.22192562 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -434.98675142 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = -43.97159126 eV energy without entropy = -43.97159126 energy(sigma->0) = -43.97159126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.01: real time 0.01 SETDIJ: cpu time 0.00: real time 0.00 EDDIAG: cpu time 0.14: real time 0.14 RMM-DIIS: cpu time 0.27: real time 0.27 ORTHCH: cpu time 0.01: real time 0.01 BZINTS: Fermi energy: 2.792015; 40.000000 electrons Band energy:-434.954119; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.44: real time 0.44 eigenvalue-minimisations : 1296 total energy-change (2. order) : 0.6532655E-04 (-0.7487732E-05) number of electron 40.0000002 magnetization -0.0000499 augmentation part 5.7688512 magnetization -0.0003669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 269.53405010 Ewald energy TEWEN = -2797.16272432 -1/2 Hartree 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ion s p d tot ---------------------------------------- 1 2.003 5.631 0.321 7.955 2 2.202 6.282 1.660 10.145 3 1.754 4.377 0.000 6.132 4 1.787 3.914 0.000 5.702 5 1.775 4.100 0.000 5.875 ------------------------------------------------ tot 9.521 24.305 1.981 35.807 magnetization (x) # of ion s p d tot ---------------------------------------- 1 0.000 0.000 0.000 0.000 2 0.000 -0.000 0.000 0.000 3 0.000 0.000 0.000 0.000 4 0.000 -0.000 0.000 -0.000 5 0.000 -0.000 0.000 -0.000 ------------------------------------------------ tot 0.000 -0.000 0.000 0.000 CHARGE: cpu time 0.02: real time 0.02 FORLOC: cpu time 0.00: real time 0.00 FORNL : cpu time 0.18: real time 0.18 STRESS: cpu time 0.52: real time 0.53 FORCOR: cpu time 0.01: real time 0.01 FORHAR: cpu time 0.00: real time 0.00 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 269.53405 269.53405 269.53405 Ewald -932.38837 -932.38837 -932.38837 -0.00000 -0.00000 -0.00000 Hartree 281.67139 281.67139 281.67139 -0.00000 -0.00000 -0.00000 E(xc) -181.10645 -181.10645 -181.10645 -0.00000 0.00000 0.00000 Local -149.12169 -149.12169 -149.12169 0.00000 0.00000 0.00000 n-local -68.54008 -58.48077 -48.12223 -0.21318 0.39230 0.05431 augment 157.32381 157.32381 157.32381 0.00000 0.00000 0.00000 Kinetic 605.29256 610.86788 608.32283 -3.08584 -4.59734 -2.98144 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.30720 -4.30720 -4.30720 0.00000 -0.00000 0.00000 in kB -104.93076 -104.93076 -104.93076 0.00000 -0.00000 0.00000 external pressure = -104.93 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 520.00 volume of cell : 65.77 direct lattice vectors reciprocal lattice vectors 4.036464000 0.000000000 0.000000000 0.247741588 0.000000000 0.000000000 0.000000000 4.036464000 0.000000000 0.000000000 0.247741588 0.000000000 0.000000000 0.000000000 4.036464000 0.000000000 0.000000000 0.247741588 length of vectors 4.036464000 4.036464000 4.036464000 0.247741588 0.247741588 0.247741588 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.203E-14 -.468E-12 -.467E-12 0.598E-14 0.742E-14 0.463E-14 0.000E+00 0.000E+00 0.000E+00 0.105E-13 0.526E-14 0.530E-14 0.239E-13 0.239E-13 0.254E-13 0.174E-15 0.951E-15 0.427E-14 0.000E+00 0.000E+00 0.000E+00 -.128E-12 -.134E-12 -.118E-12 0.140E-13 0.137E-13 0.909E-13 0.315E-14 -.808E-14 -.590E-14 0.000E+00 0.000E+00 0.000E+00 -.683E-13 -.687E-13 0.604E-13 0.887E-13 0.142E-13 0.143E-13 -.111E-13 -.345E-14 -.241E-14 0.000E+00 0.000E+00 0.000E+00 0.675E-13 -.657E-13 -.674E-13 0.114E-13 0.890E-13 0.133E-13 0.191E-14 0.385E-14 -.242E-14 0.000E+00 0.000E+00 0.000E+00 -.636E-13 0.610E-13 -.643E-13 ----------------------------------------------------------------------------------------------- 0.140E-12 -.327E-12 -.323E-12 0.152E-15 0.691E-15 -.183E-14 0.000E+00 0.000E+00 0.000E+00 -.182E-12 -.202E-12 -.184E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.01823 2.01823 2.01823 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 0.00000 0.00000 2.01823 0.000000 0.000000 0.000000 2.01823 0.00000 0.00000 0.000000 0.000000 0.000000 0.00000 2.01823 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 = -43.97152593 eV energy without entropy= -43.97152593 energy(sigma->0) = -43.97152593 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.01: real time 0.01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.00: real time 0.00 FEWALD executed in parallel FEWALD: cpu time 0.00: real time 0.00 GENKIN: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.06: real time 0.06 LOOP+: cpu time 10.03: real time 10.13 ----------------------------------------- Iteration 2( 1) --------------------------------------- POTLOK: cpu time 0.01: real time 0.01 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 1.03: real time 1.04 BZINTS: Fermi energy: 5.125497; 40.000000 electrons Band energy:-325.578998; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.02: real time 0.02 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 1.07: real time 1.07 eigenvalue-minimisations : 2544 total energy-change (2. order) :-0.4660290E+01 (-0.8622753E+01) number of electron 40.0000007 magnetization 0.0000176 augmentation part 5.7613676 magnetization -0.0000926 Broyden mixing: rms(total) = 0.14683E+01 rms(broyden)= 0.14683E+01 rms(prec ) = 0.28922E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 306.13740136 Ewald energy TEWEN = -2918.44816062 -1/2 Hartree DENC = -881.56770108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 181.73779186 PAW double counting = 2585.01220068 -2583.12588766 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -325.57899821 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = -48.63188127 eV energy without entropy = -48.63188127 energy(sigma->0) = -48.63188127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- POTLOK: cpu time 0.01: real time 0.01 SETDIJ: cpu time 0.00: real time 0.00 EDDIAG: cpu time 0.14: real time 0.14 RMM-DIIS: cpu time 0.33: real time 0.33 ORTHCH: cpu time 0.01: real time 0.01 BZINTS: Fermi energy: 4.018038; 40.000000 electrons Band energy:-376.143169; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.02: real time 0.02 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.51: real time 0.52 eigenvalue-minimisations : 1948 total energy-change (2. order) : 0.4180027E+01 (-0.4753948E+00) number of electron 40.0000007 magnetization -0.0000121 augmentation part 6.1415954 magnetization -0.0000258 Broyden mixing: rms(total) = 0.56248E+00 rms(broyden)= 0.56247E+00 rms(prec ) = 0.10626E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5485 1.5485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 306.13740136 Ewald energy TEWEN = -2918.44816062 -1/2 Hartree DENC = -820.29143159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 177.88517662 PAW double counting = 2575.62010494 -2576.41324825 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -376.14316938 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = -44.45185453 eV energy without entropy = -44.45185453 energy(sigma->0) = -44.45185453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- POTLOK: cpu time 0.01: real time 0.01 SETDIJ: cpu time 0.00: real time 0.00 EDDIAG: cpu time 0.14: real time 0.14 RMM-DIIS: cpu time 0.44: real time 0.44 ORTHCH: cpu time 0.01: real time 0.01 BZINTS: Fermi energy: 3.969913; 40.000000 electrons Band energy:-395.368804; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.02: real time 0.02 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.62: real time 0.63 eigenvalue-minimisations : 2069 total energy-change (2. order) : 0.6184061E+00 (-0.2087460E+00) number of electron 40.0000007 magnetization -0.0000002 augmentation part 6.1113862 magnetization -0.0003096 Broyden mixing: rms(total) = 0.12376E+00 rms(broyden)= 0.12375E+00 rms(prec ) = 0.33665E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1665 0.7724 1.5606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 306.13740136 Ewald energy TEWEN = -2918.44816062 -1/2 Hartree DENC = -796.33818689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 176.27634007 PAW double counting = 2613.48425262 -2616.77776372 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -395.36880361 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = -43.83344838 eV energy without entropy = -43.83344838 energy(sigma->0) = -43.83344838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- POTLOK: cpu time 0.01: real time 0.01 SETDIJ: cpu time 0.00: real time 0.00 EDDIAG: cpu time 0.14: real time 0.14 RMM-DIIS: cpu time 0.42: real time 0.43 ORTHCH: cpu time 0.01: real time 0.01 BZINTS: Fermi energy: 3.830860; 40.000000 electrons Band energy:-394.018408; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.02: real time 0.02 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.61: real time 0.61 eigenvalue-minimisations : 2138 total energy-change (2. order) :-0.3470507E-01 (-0.4294834E-01) number of electron 40.0000007 magnetization 0.0000019 augmentation part 5.9561921 magnetization 0.0000474 Broyden mixing: rms(total) = 0.69496E-01 rms(broyden)= 0.69495E-01 rms(prec ) = 0.13319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0244 1.3053 1.0644 0.7034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 306.13740136 Ewald energy TEWEN = -2918.44816062 -1/2 Hartree DENC = -798.16213424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 176.24854591 PAW double counting = 2634.48361598 -2637.31048666 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -394.01840758 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = -43.86815345 eV energy without entropy = -43.86815345 energy(sigma->0) = -43.86815345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- POTLOK: cpu time 0.01: real time 0.01 SETDIJ: cpu time 0.00: real time 0.00 EDDIAG: cpu time 0.14: real time 0.14 RMM-DIIS: cpu time 0.44: real time 0.44 ORTHCH: cpu time 0.01: real time 0.01 BZINTS: Fermi energy: 3.787232; 40.000000 electrons Band energy:-393.479656; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.02: real time 0.02 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.63: real time 0.63 eigenvalue-minimisations : 2226 total energy-change (2. order) :-0.3290771E-01 (-0.1258243E-01) number of electron 40.0000007 magnetization -0.0000023 augmentation part 5.8467089 magnetization 0.0002557 Broyden mixing: rms(total) = 0.89917E-01 rms(broyden)= 0.89916E-01 rms(prec ) = 0.14865E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3827 1.8225 1.8225 1.3708 0.5149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 306.13740136 Ewald energy TEWEN = -2918.44816062 -1/2 Hartree DENC = -799.86920159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 176.34412591 PAW double counting = 2649.31527033 -2651.10231287 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -393.47965608 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = -43.90106115 eV energy without entropy = -43.90106115 energy(sigma->0) = -43.90106115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- POTLOK: cpu time 0.01: real time 0.01 SETDIJ: cpu time 0.00: real time 0.00 EDDIAG: cpu time 0.14: real time 0.14 RMM-DIIS: cpu time 0.41: real time 0.41 ORTHCH: cpu time 0.01: real time 0.01 BZINTS: Fermi energy: 3.774344; 40.000000 electrons Band energy:-393.910687; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.02: real time 0.02 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.60: real time 0.60 eigenvalue-minimisations : 2026 total energy-change (2. order) :-0.1854136E-01 (-0.2634963E-02) number of electron 40.0000007 magnetization 0.0000052 augmentation part 5.8055431 magnetization 0.0002445 Broyden mixing: rms(total) = 0.75598E-01 rms(broyden)= 0.75598E-01 rms(prec ) = 0.13816E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7300 3.5998 2.0930 1.2052 1.2052 0.5470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 306.13740136 Ewald energy TEWEN = -2918.44816062 -1/2 Hartree DENC = -801.01880977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 176.39705073 PAW double counting = 2655.49247916 -2655.77034880 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -393.91068698 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = -43.91960252 eV energy without entropy = -43.91960252 energy(sigma->0) = -43.91960252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- POTLOK: cpu time 0.01: real time 0.01 SETDIJ: cpu time 0.00: real time 0.00 EDDIAG: cpu time 0.14: real time 0.14 RMM-DIIS: cpu time 0.42: real time 0.42 ORTHCH: cpu time 0.01: real time 0.01 BZINTS: Fermi energy: 3.784940; 40.000000 electrons Band energy:-394.341476; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.02: real time 0.02 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.60: real time 0.61 eigenvalue-minimisations : 2134 total energy-change (2. order) :-0.1577885E-01 (-0.5325596E-02) number of electron 40.0000007 magnetization -0.0000000 augmentation part 5.7498233 magnetization 0.0000715 Broyden mixing: rms(total) = 0.97487E-01 rms(broyden)= 0.97482E-01 rms(prec ) = 0.15801E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3381 2.3230 1.6282 1.4377 1.0448 1.0448 0.5501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 306.13740136 Ewald energy TEWEN = -2918.44816062 -1/2 Hartree DENC = -807.34080433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 176.65436056 PAW double counting = 2684.89552917 -2678.69370360 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -394.34147630 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = -43.93538137 eV energy without entropy = -43.93538137 energy(sigma->0) = -43.93538137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- POTLOK: cpu time 0.01: real time 0.01 SETDIJ: cpu time 0.00: real time 0.00 EDDIAG: cpu time 0.14: real time 0.14 RMM-DIIS: cpu time 0.41: real time 0.41 ORTHCH: cpu time 0.01: real time 0.01 BZINTS: Fermi energy: 3.768116; 40.000000 electrons Band energy:-394.515179; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.02: real time 0.02 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.60: real time 0.60 eigenvalue-minimisations : 2031 total energy-change (2. order) :-0.1791239E-02 (-0.1091577E-02) number of electron 40.0000007 magnetization 0.0000008 augmentation part 5.7453078 magnetization 0.0001298 Broyden mixing: rms(total) = 0.55163E-02 rms(broyden)= 0.55148E-02 rms(prec ) = 0.93380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4880 2.6180 1.9604 1.9604 1.3518 0.9864 0.9864 0.5522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 306.13740136 Ewald energy TEWEN = -2918.44816062 -1/2 Hartree DENC = -804.23729384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 176.50482548 PAW double counting = 2675.81878643 -2672.39902458 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -394.51517923 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = -43.93717261 eV energy without entropy = -43.93717261 energy(sigma->0) = -43.93717261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- POTLOK: cpu time 0.01: real time 0.01 SETDIJ: cpu time 0.00: real time 0.00 EDDIAG: cpu time 0.14: real time 0.14 RMM-DIIS: cpu time 0.38: real time 0.38 ORTHCH: cpu time 0.01: real time 0.01 BZINTS: Fermi energy: 3.766615; 40.000000 electrons Band energy:-394.595249; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.54: real time 0.54 eigenvalue-minimisations : 1556 total energy-change (2. order) :-0.9875045E-04 (-0.1299555E-03) number of electron 40.0000007 magnetization 0.0000008 augmentation part 5.7453078 magnetization 0.0001298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 306.13740136 Ewald energy TEWEN = -2918.44816062 -1/2 Hartree DENC = -804.28823586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 176.50303339 PAW double counting = 2676.24284511 -2672.69037787 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -394.59524927 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = -43.93727136 eV energy without entropy = -43.93727136 energy(sigma->0) = -43.93727136 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2192 1.0397 0.8742 (the norm of the test charge is 1.0000) 1 -31.4444 2 -52.3436 3 -78.9837 4 -78.9837 5 -78.9837 E-fermi : 3.7666 XC(G=0): -12.2729 alpha+bet :-15.3828 spin component 1 k-point 1 : 0.0833 0.0833 0.0833 band No. band energies occupation 1 -51.6036 1.00000 2 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FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 306.13740 306.13740 306.13740 Ewald -972.81689 -972.81689 -972.81689 -0.00000 0.00000 0.00000 Hartree 268.11526 268.11526 268.11526 -0.00000 -0.00000 -0.00000 E(xc) -183.24450 -183.24450 -183.24450 -0.00000 0.00000 0.00000 Local -128.82907 -128.82907 -128.82907 -0.00000 0.00000 -0.00000 n-local -74.10956 -62.71889 -51.19464 -0.40778 0.27914 -0.07791 augment 157.05733 157.05733 157.05733 -0.00000 0.00000 0.00000 Kinetic 617.19384 624.57828 622.62346 -3.41882 -5.27135 -3.33105 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 5.21037 5.21037 5.21037 0.00000 0.00000 0.00000 in kB 144.17117 144.17117 144.17117 0.00000 0.00000 0.00000 external pressure = 144.17 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : 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0.000E+00 -.598E-13 -.675E-13 0.711E-13 0.823E-13 0.148E-13 0.132E-13 -.124E-13 0.184E-14 -.578E-15 0.126E-24 0.130E-24 0.000E+00 0.613E-13 -.710E-13 -.695E-13 0.128E-13 0.838E-13 0.126E-13 -.671E-15 -.693E-14 -.623E-15 0.228E-24 0.115E-24 0.000E+00 -.709E-13 0.646E-13 -.695E-13 ----------------------------------------------------------------------------------------------- 0.131E-12 -.369E-12 -.372E-12 -.113E-14 0.166E-14 0.195E-14 0.346E-23 0.329E-23 0.000E+00 -.197E-12 -.185E-12 -.194E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.93436 1.93436 1.93436 -0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 -0.00000 -0.00000 1.93436 -0.000000 -0.000000 0.000000 1.93436 0.00000 0.00000 0.000000 0.000000 0.000000 0.00000 1.93436 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 = -43.93727136 eV energy without entropy= -43.93727136 energy(sigma->0) = -43.93727136 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy =-0.3425458E-01 0.343E-01 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.1212854E+03-0.121E+03 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.01: real time 0.01 -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 0.034255 1 .order 0.056301 -0.536999 0.649600 (g-gl).g = 0.537E+00 g.g = 0.537E+00 gl.gl = 0.000E+00 g(Force) = 0.000E+00 g(Stress)= 0.537E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.48038 (harmonic = 0.45255) maximal distance =0.00000000 next E = -44.102951 (d E = -0.13143) -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.00: real time 0.00 FEWALD executed in parallel FEWALD: cpu time 0.00: real time 0.00 GENKIN: cpu time 0.00: real time 0.00 ORTHCH: cpu time 0.06: real time 0.06 LOOP+: cpu time 6.66: real time 6.70 ----------------------------------------- Iteration 3( 1) --------------------------------------- POTLOK: cpu time 0.01: real time 0.01 SETDIJ: cpu time 0.00: real time 0.00 EDDAV: cpu time 1.10: real time 1.11 BZINTS: Fermi energy: 2.530449; 40.000000 electrons Band energy:-454.557633; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.02: real time 0.02 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 1.14: real time 1.14 eigenvalue-minimisations : 2736 total energy-change (2. order) :-0.1477933E+01 (-0.2327616E+01) number of electron 40.0000006 magnetization 0.0000001 augmentation part 5.5996656 magnetization 0.0000624 Broyden mixing: rms(total) = 0.86775E+00 rms(broyden)= 0.86771E+00 rms(prec ) = 0.16757E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.34336366 Ewald energy TEWEN = -2854.14189495 -1/2 Hartree DENC = -786.66370169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 172.73007962 PAW double counting = 2676.46515129 -2672.79194309 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -454.55763291 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = -45.41510567 eV energy without entropy = -45.41510567 energy(sigma->0) = -45.41510567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- POTLOK: cpu time 0.01: real time 0.01 SETDIJ: cpu time 0.00: real time 0.00 EDDIAG: cpu time 0.14: real time 0.14 RMM-DIIS: cpu time 0.33: real time 0.33 ORTHCH: cpu time 0.01: real time 0.01 BZINTS: Fermi energy: 3.027296; 40.000000 electrons Band energy:-424.586536; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.02: real time 0.02 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.51: real time 0.51 eigenvalue-minimisations : 1940 total energy-change (2. order) : 0.1199458E+01 (-0.2259374E+00) number of electron 40.0000006 magnetization -0.0000000 augmentation part 5.5176817 magnetization 0.0000082 Broyden mixing: rms(total) = 0.26588E+00 rms(broyden)= 0.26585E+00 rms(prec ) = 0.55744E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2649 1.2649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.34336366 Ewald energy TEWEN = -2854.14189495 -1/2 Hartree DENC = -820.41782510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 174.73797783 PAW double counting = 2685.63781055 -2678.99001548 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -424.58653646 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = -44.21564755 eV energy without entropy = -44.21564755 energy(sigma->0) = -44.21564755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- POTLOK: cpu time 0.01: real time 0.01 SETDIJ: cpu time 0.00: real time 0.00 EDDIAG: cpu time 0.16: real time 0.17 RMM-DIIS: cpu time 0.36: real time 0.36 ORTHCH: cpu time 0.01: real time 0.01 BZINTS: Fermi energy: 3.577520; 40.000000 electrons Band energy:-418.321175; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.02: real time 0.02 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.57: real time 0.58 eigenvalue-minimisations : 2034 total energy-change (2. order) : 0.1106410E+00 (-0.5018968E-01) number of electron 40.0000005 magnetization -0.0000000 augmentation part 5.5397476 magnetization 0.0000117 Broyden mixing: rms(total) = 0.12116E+00 rms(broyden)= 0.12116E+00 rms(prec ) = 0.31092E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9684 1.3487 0.5882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.34336366 Ewald energy TEWEN = -2854.14189495 -1/2 Hartree DENC = -827.33906123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.39954461 PAW double counting = 2663.74618661 -2656.99344292 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -418.32117471 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = -44.10500654 eV energy without entropy = -44.10500654 energy(sigma->0) = -44.10500654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- POTLOK: cpu time 0.01: real time 0.01 SETDIJ: cpu time 0.00: real time 0.00 EDDIAG: cpu time 0.14: real time 0.14 RMM-DIIS: cpu time 0.41: real time 0.41 ORTHCH: cpu time 0.01: real time 0.01 BZINTS: Fermi energy: 3.405366; 40.000000 electrons Band energy:-416.744195; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.02: real time 0.02 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.59: real time 0.60 eigenvalue-minimisations : 2086 total energy-change (2. order) : 0.2030080E-01 (-0.1339347E-01) number of electron 40.0000005 magnetization 0.0000000 augmentation part 5.6378077 magnetization 0.0000046 Broyden mixing: rms(total) = 0.70939E-01 rms(broyden)= 0.70931E-01 rms(prec ) = 0.13683E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9619 1.2088 1.2088 0.4682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.34336366 Ewald energy TEWEN = -2854.14189495 -1/2 Hartree DENC = -829.00815563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.46195053 PAW double counting = 2653.81429005 -2647.01153685 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -416.74419496 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = -44.08470574 eV energy without entropy = -44.08470574 energy(sigma->0) = -44.08470574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- POTLOK: cpu time 0.01: real time 0.01 SETDIJ: cpu time 0.00: real time 0.00 EDDIAG: cpu time 0.14: real time 0.14 RMM-DIIS: cpu time 0.39: real time 0.39 ORTHCH: cpu time 0.01: real time 0.01 BZINTS: Fermi energy: 3.399368; 40.000000 electrons Band energy:-416.995891; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.02: real time 0.02 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.58: real time 0.58 eigenvalue-minimisations : 2084 total energy-change (2. order) :-0.1278708E-01 (-0.2598468E-02) number of electron 40.0000005 magnetization -0.0000000 augmentation part 5.7003834 magnetization -0.0000008 Broyden mixing: rms(total) = 0.63871E-01 rms(broyden)= 0.63871E-01 rms(prec ) = 0.11000E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7928 3.5006 0.5376 1.3096 1.8231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.34336366 Ewald energy TEWEN = -2854.14189495 -1/2 Hartree DENC = -827.70410266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.42706964 PAW double counting = 2641.70903423 -2635.93654418 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -416.99589097 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = -44.09749282 eV energy without entropy = -44.09749282 energy(sigma->0) = -44.09749282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- POTLOK: cpu time 0.01: real time 0.01 SETDIJ: cpu time 0.00: real time 0.00 EDDIAG: cpu time 0.14: real time 0.14 RMM-DIIS: cpu time 0.39: real time 0.39 ORTHCH: cpu time 0.01: real time 0.01 BZINTS: Fermi energy: 3.412536; 40.000000 electrons Band energy:-415.861316; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.02: real time 0.02 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.58: real time 0.58 eigenvalue-minimisations : 2086 total energy-change (2. order) :-0.9583405E-02 (-0.2292889E-02) number of electron 40.0000005 magnetization 0.0000000 augmentation part 5.7367839 magnetization 0.0000120 Broyden mixing: rms(total) = 0.25727E-01 rms(broyden)= 0.25722E-01 rms(prec ) = 0.42793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4142 2.3258 2.0281 0.5392 1.0889 1.0889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.34336366 Ewald energy TEWEN = -2854.14189495 -1/2 Hartree DENC = -825.25419258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.36139152 PAW double counting = 2622.91099442 -2620.66689478 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -415.86131591 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = -44.10707623 eV energy without entropy = -44.10707623 energy(sigma->0) = -44.10707623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- POTLOK: cpu time 0.01: real time 0.01 SETDIJ: cpu time 0.00: real time 0.00 EDDIAG: cpu time 0.14: real time 0.14 RMM-DIIS: cpu time 0.37: real time 0.37 ORTHCH: cpu time 0.01: real time 0.01 BZINTS: Fermi energy: 3.406104; 40.000000 electrons Band energy:-416.336275; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 0.02: real time 0.02 MIXING: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.55: real time 0.56 eigenvalue-minimisations : 1732 total energy-change (2. order) :-0.2852803E-03 (-0.1980606E-03) number of electron 40.0000005 magnetization -0.0000000 augmentation part 5.7486267 magnetization -0.0000014 Broyden mixing: rms(total) = 0.51210E-02 rms(broyden)= 0.51205E-02 rms(prec ) = 0.98628E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5834 2.9500 2.2697 0.5399 1.5228 1.1091 1.1091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.34336366 Ewald energy TEWEN = -2854.14189495 -1/2 Hartree DENC = -825.58118142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.36634609 PAW double counting = 2625.87698155 -2622.83617383 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -416.33627501 atomic energy EATOM = 3587.20147240 --------------------------------------------------- free energy TOTEN = -44.10736151 eV energy without entropy = -44.10736151 energy(sigma->0) = -44.10736151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- POTLOK: cpu time 0.01: real time 0.01 SETDIJ: cpu time 0.00: real time 0.00 EDDIAG: cpu time 0.14: real time 0.14 RMM-DIIS: cpu time 0.31: real time 0.31 ORTHCH: cpu time 0.01: real time 0.01 BZINTS: Fermi energy: 3.405344; 40.000000 electrons Band energy:-416.311285; BLOECHL correction: 0.000000 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 0.47: real time 0.48 eigenvalue-minimisations : 1320 total energy-change (2. order) :-0.2794045E-04 (-0.1997807E-04) number of electron 40.0000005 magnetization -0.0000000 augmentation part 5.7486267 magnetization -0.0000014 Free energy of the 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-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 2.008 5.643 0.364 8.014 2 2.219 6.326 1.720 10.264 3 1.756 4.423 0.000 6.179 4 1.792 3.962 0.000 5.754 5 1.779 4.143 0.000 5.922 ------------------------------------------------ tot 9.554 24.497 2.083 36.134 magnetization (x) # of ion s p d tot ---------------------------------------- 1 -0.000 -0.000 0.000 -0.000 2 -0.000 -0.000 -0.000 -0.000 3 -0.000 -0.000 0.000 -0.000 4 -0.000 0.000 0.000 0.000 5 -0.000 0.000 0.000 0.000 ------------------------------------------------ tot -0.000 0.000 -0.000 -0.000 CHARGE: cpu time 0.02: real time 0.02 FORLOC: cpu time 0.00: real time 0.00 FORNL : cpu time 0.18: real time 0.18 STRESS: cpu time 0.54: real time 0.54 FORCOR: cpu time 0.00: real time 0.00 FORHAR: cpu time 0.00: real time 0.00 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 286.34336 286.34336 286.34336 Ewald -951.38145 -951.38145 -951.38145 -0.00000 -0.00000 -0.00000 Hartree 275.09293 275.09293 275.09293 -0.00000 -0.00000 -0.00000 E(xc) -182.08918 -182.08918 -182.08918 -0.00000 -0.00000 -0.00000 Local -139.14517 -139.14517 -139.14517 0.00000 -0.00000 -0.00000 n-local -71.00945 -60.35705 -49.47641 -0.30027 0.33648 -0.00562 augment 157.17288 157.17288 157.17288 0.00000 -0.00000 0.00000 Kinetic 610.76088 617.16854 614.89285 -3.24099 -4.89615 -3.14156 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.01351 -0.01351 -0.01351 0.00000 0.00000 -0.00000 in kB -0.34957 -0.34957 -0.34957 0.00000 0.00000 -0.00000 external pressure = -0.35 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 520.00 volume of cell : 61.91 direct lattice vectors reciprocal lattice vectors 3.955881331 0.000000000 0.000000000 0.252788169 -0.000000000 0.000000000 0.000000000 3.955881331 0.000000000 -0.000000000 0.252788169 0.000000000 -0.000000000 -0.000000000 3.955881331 -0.000000000 -0.000000000 0.252788169 length of vectors 3.955881331 3.955881331 3.955881331 0.252788169 0.252788169 0.252788169 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.234E-14 -.486E-12 -.485E-12 0.770E-14 0.257E-14 0.294E-14 0.819E-26 0.129E-25 0.000E+00 -.370E-14 0.938E-14 0.915E-14 0.237E-13 0.242E-13 0.255E-13 -.145E-13 -.132E-13 0.706E-14 -.849E-25 -.864E-25 0.000E+00 -.155E-12 -.122E-12 -.134E-12 0.106E-13 0.137E-13 0.846E-13 -.195E-14 -.239E-14 -.513E-14 0.517E-26 0.781E-26 0.000E+00 -.828E-13 -.684E-13 0.723E-13 0.893E-13 0.121E-13 0.144E-13 0.115E-13 0.484E-15 -.231E-14 0.242E-25 0.283E-25 0.000E+00 0.489E-13 -.626E-13 -.668E-13 0.970E-14 0.841E-13 0.144E-13 -.260E-14 0.135E-13 -.228E-14 -.187E-25 -.154E-25 0.000E+00 -.641E-13 0.702E-13 -.717E-13 ----------------------------------------------------------------------------------------------- 0.136E-12 -.352E-12 -.347E-12 0.116E-15 0.892E-15 0.285E-15 -.660E-25 -.528E-25 0.000E+00 -.256E-12 -.174E-12 -.191E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.97794 1.97794 1.97794 -0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 -0.00000 -0.00000 1.97794 -0.000000 -0.000000 -0.000000 1.97794 0.00000 0.00000 0.000000 0.000000 -0.000000 0.00000 1.97794 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 = -44.10738945 eV energy without entropy= -44.10738945 energy(sigma->0) = -44.10738945 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.1701181E+00-0.170E+00 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald =-0.6430627E+02 0.643E+02 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.01: real time 0.01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation LOOP+: cpu time 5.77: real time 5.81 4ORBIT: cpu time 0.00: real time 0.00 total charge # of ion s p d tot ---------------------------------------- 1 2.008 5.643 0.364 8.014 2 2.219 6.326 1.720 10.264 3 1.756 4.423 0.000 6.179 4 1.792 3.962 0.000 5.754 5 1.779 4.143 0.000 5.922 ------------------------------------------------ tot 9.554 24.497 2.083 36.134 magnetization (x) # of ion s p d tot ---------------------------------------- 1 -0.000 -0.000 0.000 -0.000 2 -0.000 -0.000 -0.000 -0.000 3 -0.000 -0.000 0.000 -0.000 4 -0.000 0.000 0.000 0.000 5 -0.000 0.000 0.000 0.000 ------------------------------------------------ tot -0.000 0.000 -0.000 -0.000 BZINTS: Fermi energy: 3.405344; 40.000000 electrons Band energy:-416.311285; BLOECHL correction: 0.000000 total amount of memory used by VASP on root node 39807. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 4075. kBytes fftplans : 923. kBytes grid : 3456. kBytes one-center: 155. kBytes wavefun : 1198. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 23.740 User time (sec): 22.896 System time (sec): 0.843 Elapsed time (sec): 24.032 Maximum memory used (kb): 69864. Average memory used (kb): 0. Minor page faults: 36572 Major page faults: 11 Voluntary context switches: 1590