vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 19 2020 16:12:31) complex executed on LinuxIFC date 2024.05.21 21:55:15 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORES_PER_BAND= 1 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Ni 02Aug2007 POTCAR: PAW_PBE Ni 02Aug2007 SHA256 = 0534bc51ca8003dfef23f56753fef9fdd3e22eac8d719fccacb59f3e6b7a69c7 Ni COPYR = (c) Copyright 02Aug2007 Georg Kresse COPYR = This file is part of the software VASP. Any use, copying, and all ot COPYR = If you do not have a valid VASP license, you may not use, copy or di VRHFIN =Ni: LEXCH = PE EATOM = 1077.6739 eV, 79.2068 Ry TITEL = PAW_PBE Ni 02Aug2007 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.000 partial core radius POMASS = 58.690; ZVAL = 10.000 mass and valenz RCORE = 2.300 outmost cutoff radius RWIGS = 2.430; RWIGS = 1.286 wigner-seitz radius (au A) ENMAX = 269.532; ENMIN = 202.149 eV RCLOC = 1.201 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 544.565 DEXC = 0.000 RMAX = 2.357 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.390 radius for radial grids RDEPT = 1.838 core radius for aug-charge Atomic configuration 9 entries n l j E occ. 1 0 0.50 -8206.4253 2.0000 2 0 0.50 -976.1748 2.0000 2 1 1.50 -839.0571 6.0000 3 0 0.50 -105.9991 2.0000 3 1 1.50 -66.4603 6.0000 3 2 2.50 -4.6458 9.0000 4 0 0.50 -4.4926 1.0000 4 1 1.50 -4.0817 0.0000 4 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -4.6457903 23 2.300 2 -6.0063729 23 2.300 0 -4.4925590 23 2.300 0 5.0102601 23 2.300 1 -2.7211652 23 2.300 1 16.5183231 23 2.300 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 PAW_PBE Ni 02Aug2007 : energy of atom 1 EATOM=-1077.6739 kinetic energy error for atom= 0.0382 (will be added to EATOM!!) POSCAR: Poscar file generated with pyiron positions in cartesian coordinates No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.000 0.000 0.000- 2 2.49 3 2.49 4 2.49 2 2.49 3 2.49 2 2.49 4 2.49 2 2.49 3 2.49 4 2.49 3 2.49 4 2.49 2 0.000 0.500 0.500- 1 2.49 3 2.49 4 2.49 1 2.49 4 2.49 1 2.49 3 2.49 1 2.49 3 2.49 4 2.49 4 2.49 3 2.49 3 0.500 0.000 0.500- 1 2.49 2 2.49 4 2.49 1 2.49 4 2.49 2 2.49 4 2.49 4 2.49 1 2.49 2 2.49 1 2.49 2 2.49 4 0.500 0.500 0.000- 1 2.49 2 2.49 3 2.49 2 2.49 3 2.49 1 2.49 3 2.49 3 2.49 1 2.49 2 2.49 2 2.49 1 2.49 LATTYP: Found a simple cubic cell. ALAT = 3.5200000000 Lattice vectors: A1 = ( 3.5200000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 3.5200000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 3.5200000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a face centered cubic cell. ALAT = 3.5200000000 Lattice vectors: A1 = ( 1.7600000000, 1.7600000000, -0.0000000000) A2 = ( 1.7600000000, 0.0000000000, -1.7600000000) A3 = ( 0.0000000000, 1.7600000000, -1.7600000000) 4 primitive cells build up your supercell. 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 following result: LATTYP: Found a face centered cubic cell. ALAT = 3.5200000000 Lattice vectors: A1 = ( 1.7600000000, 1.7600000000, -0.0000000000) A2 = ( 1.7600000000, 0.0000000000, -1.7600000000) A3 = ( 0.0000000000, 1.7600000000, -1.7600000000) 4 primitive cells build up your supercell. 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 structural, dynamic, and magnetic symmetry: ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a face centered cubic cell. ALAT = 3.5200000000 Lattice vectors: A1 = ( 1.7600000000, 1.7600000000, -0.0000000000) A2 = ( 1.7600000000, 0.0000000000, -1.7600000000) A3 = ( 0.0000000000, 1.7600000000, -1.7600000000) 4 primitive cells build up your supercell. 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 magnetic configuration has the point symmetry O_h . Subroutine INISYM returns: Found 48 space group operations (whereof 48 operations are pure point group operations), and found 4 'primitive' translations KPOINTS: Kpoints file generated with pyiron_atomi 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 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.250000 0.250000 0.250000 8.000000 Following cartesian coordinates: Coordinates Weight 0.071023 0.071023 0.071023 8.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 28 number of dos NEDOS = 301 number of ions NIONS = 4 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 8000 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 6145 dimension x,y,z NGX = 20 NGY = 20 NGZ = 20 dimension x,y,z NGXF= 40 NGYF= 40 NGZF= 40 support grid NGXF= 40 NGYF= 40 NGZF= 40 ions per type = 4 NGX,Y,Z is equivalent to a cutoff of 9.45, 9.45, 9.45 a.u. NGXF,Y,Z is equivalent to a cutoff of 18.89, 18.89, 18.89 a.u. SYSTEM = test_ni POSCAR = Poscar file generated with pyiron 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 = 2 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 = 269.5 eV 19.81 Ry 4.45 a.u. 4.71 4.71 4.71*2*pi/ulx,y,z ENINI = 269.5 initial cutoff ENAUG = 544.6 eV augmentation charge cutoff NELM = 400; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-03 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 0 Vosko Wilk Nusair interpolation ROPT = 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 100 number of steps for IOM NBLOCK = 1; KBLOCK = 100 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.283E-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 = 58.69 Ionic Valenz ZVAL = 10.00 Atomic Wigner-Seitz radii RWIGS = -1.00 virtual crystal weights VCA = 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 = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.89E-06 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 10.90 73.58 Fermi-wavevector in a.u.,A,eV,Ry = 1.590568 3.005737 34.421456 2.529906 Thomas-Fermi vector in A = 2.689243 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = T write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 0 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- 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 8 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 269.53 volume of cell : 43.61 direct lattice vectors reciprocal lattice vectors 3.520000000 0.000000000 0.000000000 0.284090909 0.000000000 0.000000000 0.000000000 3.520000000 0.000000000 0.000000000 0.284090909 0.000000000 0.000000000 0.000000000 3.520000000 0.000000000 0.000000000 0.284090909 length of vectors 3.520000000 3.520000000 3.520000000 0.284090909 0.284090909 0.284090909 k-points in units of 2pi/SCALE and weight: Kpoints file generated with pyiron_atomi 0.07102273 0.07102273 0.07102273 1.000 k-points in reciprocal lattice and weights: Kpoints file generated with pyiron_atomi 0.25000000 0.25000000 0.25000000 1.000 position of ions in fractional coordinates (direct lattice) 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.00000000 0.50000000 0.50000000 0.50000000 0.00000000 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 0.00000000 0.00000000 1.76000000 1.76000000 1.76000000 0.00000000 1.76000000 1.76000000 1.76000000 0.00000000 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.2500 0.2500 0.2500 plane waves: 443 maximum and minimum number of plane-waves per node : 443 443 maximum number of plane-waves: 443 maximum index in each direction: IXMAX= 4 IYMAX= 4 IZMAX= 4 IXMIN= -4 IYMIN= -4 IZMIN= -4 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 32775. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 92. kBytes fftplans : 595. kBytes grid : 1849. kBytes one-center: 124. kBytes wavefun : 115. kBytes INWAV: cpu time 0.0000: real time 0.0000 Broyden mixing: mesh for mixing (old mesh) NGX = 9 NGY = 9 NGZ = 9 (NGX = 40 NGY = 40 NGZ = 40) gives a total of 729 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 40.0000000 magnetization 4.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 1437 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.504 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 FEWALD: cpu time 0.0013: real time 0.0013 --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.0167: real time 0.0168 SETDIJ: cpu time 0.0054: real time 0.0054 EDDAV: cpu time 0.0221: real time 0.0222 DOS: cpu time 0.0002: real time 0.0002 -------------------------------------------- LOOP: cpu time 0.0445: real time 0.0446 eigenvalue-minimisations : 112 total energy-change (2. order) : 0.1784799E+03 (-0.1163110E+04) number of electron 40.0000000 magnetization 4.0000000 augmentation part 40.0000000 magnetization 4.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 187.09279692 Ewald energy TEWEN = -3751.19538393 -Hartree energ DENC = -981.30710494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 127.09027092 PAW double counting = 3851.33269441 -4118.68284910 entropy T*S EENTRO = -0.01537979 eigenvalues EBANDS = 553.62221185 atomic energy EATOM = 4310.54260494 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 178.47986128 eV energy without entropy = 178.49524107 energy(sigma->0) = 178.48498787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 0.0168: real time 0.0168 DOS: cpu time 0.0002: real time 0.0002 -------------------------------------------- LOOP: cpu time 0.0170: real time 0.0170 eigenvalue-minimisations : 112 total energy-change (2. order) :-0.1959474E+03 (-0.1860444E+03) number of electron 40.0000000 magnetization 4.0000000 augmentation part 40.0000000 magnetization 4.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 187.09279692 Ewald energy TEWEN = -3751.19538393 -Hartree energ DENC = -981.30710494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 127.09027092 PAW double counting = 3851.33269441 -4118.68284910 entropy T*S EENTRO = -0.03601631 eigenvalues EBANDS = 357.69548005 atomic energy EATOM = 4310.54260494 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -17.46750704 eV energy without entropy = -17.43149073 energy(sigma->0) = -17.45550161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 0.0171: real time 0.0171 DOS: cpu time 0.0002: real time 0.0002 -------------------------------------------- LOOP: cpu time 0.0173: real time 0.0173 eigenvalue-minimisations : 116 total energy-change (2. order) :-0.8551446E+01 (-0.8344837E+01) number of electron 40.0000000 magnetization 4.0000000 augmentation part 40.0000000 magnetization 4.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 187.09279692 Ewald energy TEWEN = -3751.19538393 -Hartree energ DENC = -981.30710494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 127.09027092 PAW double counting = 3851.33269441 -4118.68284910 entropy T*S EENTRO = -0.07464998 eigenvalues EBANDS = 349.18266776 atomic energy EATOM = 4310.54260494 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -26.01895300 eV energy without entropy = -25.94430302 energy(sigma->0) = -25.99406968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 0.0180: real time 0.0180 DOS: cpu time 0.0002: real time 0.0002 -------------------------------------------- LOOP: cpu time 0.0181: real time 0.0181 eigenvalue-minimisations : 124 total energy-change (2. order) :-0.9669233E-01 (-0.9663273E-01) number of electron 40.0000000 magnetization 4.0000000 augmentation part 40.0000000 magnetization 4.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 187.09279692 Ewald energy TEWEN = -3751.19538393 -Hartree energ DENC = -981.30710494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 127.09027092 PAW double counting = 3851.33269441 -4118.68284910 entropy T*S EENTRO = -0.07467126 eigenvalues EBANDS = 349.08599671 atomic energy EATOM = 4310.54260494 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -26.11564533 eV energy without entropy = -26.04097407 energy(sigma->0) = -26.09075491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 0.0181: real time 0.0181 DOS: cpu time 0.0002: real time 0.0002 CHARGE: cpu time 0.0080: real time 0.0080 MIXING: cpu time 0.0005: real time 0.0005 -------------------------------------------- LOOP: cpu time 0.0268: real time 0.0268 eigenvalue-minimisations : 128 total energy-change (2. order) :-0.2553963E-02 (-0.2553837E-02) number of electron 40.0000181 magnetization 1.5644159 augmentation part 22.6541821 magnetization 1.3795653 Broyden mixing: rms(total) = 0.19168E+01 rms(broyden)= 0.19158E+01 rms(prec ) = 0.38169E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 187.09279692 Ewald energy TEWEN = -3751.19538393 -Hartree energ DENC = -981.30710494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 127.09027092 PAW double counting = 3851.33269441 -4118.68284910 entropy T*S EENTRO = -0.07467128 eigenvalues EBANDS = 349.08344278 atomic energy EATOM = 4310.54260494 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -26.11819929 eV energy without entropy = -26.04352801 energy(sigma->0) = -26.09330886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.0147: real time 0.0147 SETDIJ: cpu time 0.0053: real time 0.0053 EDDIAG: cpu time 0.0050: real time 0.0050 RMM-DIIS: cpu time 0.0095: real time 0.0095 ORTHCH: cpu time 0.0006: real time 0.0006 DOS: cpu time 0.0002: real time 0.0002 CHARGE: cpu time 0.0077: real time 0.0077 MIXING: cpu time 0.0005: real time 0.0005 -------------------------------------------- LOOP: cpu time 0.0434: real time 0.0434 eigenvalue-minimisations : 112 total energy-change (2. order) : 0.2342217E+01 (-0.2807231E+01) number of electron 40.0000185 magnetization 1.9494187 augmentation part 25.9397493 magnetization 1.8645919 Broyden mixing: rms(total) = 0.10579E+01 rms(broyden)= 0.10573E+01 rms(prec ) = 0.18152E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7103 0.7103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 187.09279692 Ewald energy TEWEN = -3751.19538393 -Hartree energ DENC = -890.82760923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 122.08196434 PAW double counting = 4110.17606714 -4360.90618413 entropy T*S EENTRO = -0.06969485 eigenvalues EBANDS = 249.32945668 atomic energy EATOM = 4310.54260494 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -23.77598213 eV energy without entropy = -23.70628728 energy(sigma->0) = -23.75275051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.0153: real time 0.0153 SETDIJ: cpu time 0.0053: real time 0.0053 EDDIAG: cpu time 0.0049: real time 0.0049 RMM-DIIS: cpu time 0.0092: real time 0.0092 ORTHCH: cpu time 0.0005: real time 0.0005 DOS: cpu time 0.0002: real time 0.0002 CHARGE: cpu time 0.0077: real time 0.0077 MIXING: cpu time 0.0005: real time 0.0005 -------------------------------------------- LOOP: cpu time 0.0434: real time 0.0434 eigenvalue-minimisations : 112 total energy-change (2. order) : 0.1096822E+01 (-0.4439750E+00) number of electron 40.0000183 magnetization 2.0955949 augmentation part 24.5475624 magnetization 2.0742667 Broyden mixing: rms(total) = 0.34635E+00 rms(broyden)= 0.34606E+00 rms(prec ) = 0.52494E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9331 1.2514 0.6149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 187.09279692 Ewald energy TEWEN = -3751.19538393 -Hartree energ DENC = -918.51199021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 123.67122275 PAW double counting = 4268.23669506 -4533.13783810 entropy T*S EENTRO = -0.07406702 eigenvalues EBANDS = 290.69679911 atomic energy EATOM = 4310.54260494 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -22.67916049 eV energy without entropy = -22.60509347 energy(sigma->0) = -22.65447148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.0152: real time 0.0152 SETDIJ: cpu time 0.0054: real time 0.0054 EDDIAG: cpu time 0.0049: real time 0.0049 RMM-DIIS: cpu time 0.0092: real time 0.0092 ORTHCH: cpu time 0.0005: real time 0.0005 DOS: cpu time 0.0002: real time 0.0002 CHARGE: cpu time 0.0076: real time 0.0076 MIXING: cpu time 0.0005: real time 0.0005 -------------------------------------------- LOOP: cpu time 0.0435: real time 0.0435 eigenvalue-minimisations : 112 total energy-change (2. order) : 0.5611113E-01 (-0.2215116E-02) number of electron 40.0000183 magnetization 2.0302902 augmentation part 24.7083478 magnetization 2.0489141 Broyden mixing: rms(total) = 0.14981E+00 rms(broyden)= 0.14980E+00 rms(prec ) = 0.17455E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0353 1.8572 0.6484 0.6002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 187.09279692 Ewald energy TEWEN = -3751.19538393 -Hartree energ DENC = -908.71213758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 123.23846646 PAW double counting = 4446.92122080 -4716.48778232 entropy T*S EENTRO = -0.07455077 eigenvalues EBANDS = 286.05171613 atomic energy EATOM = 4310.54260494 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -22.62304936 eV energy without entropy = -22.54849859 energy(sigma->0) = -22.59819911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.0152: real time 0.0152 SETDIJ: cpu time 0.0053: real time 0.0053 EDDIAG: cpu time 0.0049: real time 0.0049 RMM-DIIS: cpu time 0.0086: real time 0.0086 ORTHCH: cpu time 0.0006: real time 0.0006 DOS: cpu time 0.0002: real time 0.0002 CHARGE: cpu time 0.0076: real time 0.0076 MIXING: cpu time 0.0006: real time 0.0006 -------------------------------------------- LOOP: cpu time 0.0429: real time 0.0429 eigenvalue-minimisations : 101 total energy-change (2. order) : 0.4855584E-02 (-0.1348940E-03) number of electron 40.0000183 magnetization 2.0007145 augmentation part 24.7242152 magnetization 2.0105131 Broyden mixing: rms(total) = 0.43950E-01 rms(broyden)= 0.43949E-01 rms(prec ) = 0.57253E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0042 2.0459 0.7003 0.7003 0.5705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 187.09279692 Ewald energy TEWEN = -3751.19538393 -Hartree energ DENC = -906.25977850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 123.11391271 PAW double counting = 4510.54064488 -4781.89408342 entropy T*S EENTRO = -0.07447670 eigenvalues EBANDS = 285.51556932 atomic energy EATOM = 4310.54260494 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -22.61819378 eV energy without entropy = -22.54371708 energy(sigma->0) = -22.59336821 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.0152: real time 0.0152 SETDIJ: cpu time 0.0053: real time 0.0053 EDDIAG: cpu time 0.0049: real time 0.0049 RMM-DIIS: cpu time 0.0073: real time 0.0073 ORTHCH: cpu time 0.0005: real time 0.0005 DOS: cpu time 0.0002: real time 0.0002 CHARGE: cpu time 0.0077: real time 0.0077 MIXING: cpu time 0.0006: real time 0.0006 -------------------------------------------- LOOP: cpu time 0.0416: real time 0.0416 eigenvalue-minimisations : 80 total energy-change (2. order) : 0.1110143E-02 (-0.3451650E-04) number of electron 40.0000183 magnetization 1.9991780 augmentation part 24.7276224 magnetization 2.0017325 Broyden mixing: rms(total) = 0.11776E-01 rms(broyden)= 0.11775E-01 rms(prec ) = 0.19454E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1125 2.3600 1.1639 0.8047 0.6171 0.6171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 187.09279692 Ewald energy TEWEN = -3751.19538393 -Hartree energ DENC = -905.10597702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 123.05582368 PAW double counting = 4543.63773180 -4815.94355708 entropy T*S EENTRO = -0.07441636 eigenvalues EBANDS = 285.37329342 atomic energy EATOM = 4310.54260494 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -22.61708363 eV energy without entropy = -22.54266728 energy(sigma->0) = -22.59227818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.0154: real time 0.0154 SETDIJ: cpu time 0.0053: real time 0.0053 EDDIAG: cpu time 0.0049: real time 0.0049 RMM-DIIS: cpu time 0.0059: real time 0.0059 ORTHCH: cpu time 0.0005: real time 0.0005 DOS: cpu time 0.0002: real time 0.0002 CHARGE: cpu time 0.0077: real time 0.0077 MIXING: cpu time 0.0006: real time 0.0006 -------------------------------------------- LOOP: cpu time 0.0404: real time 0.0404 eigenvalue-minimisations : 64 total energy-change (2. order) : 0.1444464E-03 (-0.7934175E-05) number of electron 40.0000184 magnetization 2.0000484 augmentation part 24.7321079 magnetization 1.9996330 Broyden mixing: rms(total) = 0.65153E-02 rms(broyden)= 0.65149E-02 rms(prec ) = 0.66387E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3139 2.3578 2.3578 1.1055 0.8214 0.6131 0.6274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 187.09279692 Ewald energy TEWEN = -3751.19538393 -Hartree energ DENC = -904.41537584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 123.02416743 PAW double counting = 4562.10429711 -4834.90253309 entropy T*S EENTRO = -0.07440294 eigenvalues EBANDS = 285.20689022 atomic energy EATOM = 4310.54260494 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -22.61693919 eV energy without entropy = -22.54253624 energy(sigma->0) = -22.59213821 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.0146: real time 0.0146 SETDIJ: cpu time 0.0052: real time 0.0052 EDDIAG: cpu time 0.0049: real time 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0.0022 MIXING: cpu time 0.0006: real time 0.0006 OFIELD: cpu time 0.0000: real time 0.0000 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 187.09280 187.09280 187.09280 Ewald -1250.39901 -1250.39901 -1250.39901 0.00000 0.00000 0.00000 Hartree 301.51065 301.51065 301.51065 -0.00000 -0.00000 -0.00000 E(xc) -220.43319 -220.43319 -220.43319 -0.00000 0.00000 0.00000 Local -1.42707 -1.42707 -1.42707 0.00000 0.00000 -0.00000 n-local -37.32376 -37.32240 -37.32278 8.08363 8.08331 8.08372 augment 704.68781 704.68781 704.68781 -0.00000 0.00000 0.00000 Kinetic 314.23445 314.23317 314.23350 0.46792 0.46812 0.46789 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.05728 -2.05728 -2.05728 0.00000 0.00000 -0.00000 in kB -75.57471 -75.57471 -75.57471 0.00000 0.00000 -0.00000 external pressure = -75.57 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 269.53 volume of cell : 43.61 direct lattice vectors reciprocal lattice vectors 3.520000000 0.000000000 0.000000000 0.284090909 0.000000000 0.000000000 0.000000000 3.520000000 0.000000000 0.000000000 0.284090909 0.000000000 0.000000000 0.000000000 3.520000000 0.000000000 0.000000000 0.284090909 length of vectors 3.520000000 3.520000000 3.520000000 0.284090909 0.284090909 0.284090909 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.578E-13 0.676E-13 0.421E-13 -.821E-17 -.162E-13 -.321E-14 0.291E-21 0.132E-22 0.106E-21 0.543E-13 0.150E-13 0.134E-12 0.569E-13 -.187E-12 -.394E-12 0.170E-14 0.142E-13 0.513E-14 0.199E-22 0.304E-21 0.000E+00 0.437E-13 0.767E-13 -.158E-12 -.260E-12 0.783E-13 0.111E-11 -.100E-14 -.151E-13 0.518E-14 0.132E-22 -.218E-21 -.106E-21 -.142E-12 0.133E-14 -.157E-12 -.261E-12 0.891E-13 -.783E-12 0.706E-15 0.153E-13 -.611E-14 0.344E-21 -.106E-21 0.251E-21 -.127E-12 0.545E-13 0.145E-12 ----------------------------------------------------------------------------------------------- -.406E-12 0.485E-13 -.216E-13 0.140E-14 -.186E-14 0.992E-15 0.668E-21 -.662E-23 0.251E-21 -.172E-12 0.148E-12 -.361E-13 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 0.00000 1.76000 1.76000 0.000000 0.000000 -0.000000 1.76000 0.00000 1.76000 -0.000000 -0.000000 -0.000000 1.76000 1.76000 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 = -22.61694171 eV energy without entropy= -22.54253610 energy(sigma->0) = -22.59213984 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0212: real time 0.0212 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation LOOP+: cpu time 0.6126: real time 0.6144 4ORBIT: cpu time 0.0000: real time 0.0000 total amount of memory used by VASP MPI-rank0 32775. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 92. kBytes fftplans : 595. kBytes grid : 1849. kBytes one-center: 124. kBytes wavefun : 115. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1.089 User time (sec): 0.992 System time (sec): 0.097 Elapsed time (sec): 1.215 Maximum memory used (kb): 155284. Average memory used (kb): 0. Minor page faults: 8300 Major page faults: 13815 Voluntary context switches: 1151