vasp.6.1.1 19Jun20 (build Oct 31 2020 19:54:28) complex executed on LinuxGNU date 2021.02.16 09:57:48 running on 6 total cores distrk: each k-point on 6 cores, 1 groups distr: one band on NCORE= 1 cores, 6 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Zn 06Sep2000 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 4 - approx SQRT(number of cores). | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing!!!! | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Zn 06Sep2000 VRHFIN =Zn: d10 p2 LEXCH = PE EATOM = 1748.8345 eV, 128.5357 Ry TITEL = PAW_PBE Zn 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.000 partial core radius POMASS = 65.390; ZVAL = 12.000 mass and valenz RCORE = 2.300 outmost cutoff radius RWIGS = 2.400; RWIGS = 1.270 wigner-seitz radius (au A) ENMAX = 276.723; ENMIN = 207.542 eV RCLOC = 1.828 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 575.892 DEXC = 0.000 RMAX = 2.347 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.324 radius for radial grids RDEPT = 1.788 core radius for aug-charge Atomic configuration 9 entries n l j E occ. 1 0 0.50 -9524.6913 2.0000 2 0 0.50 -1158.1882 2.0000 2 1 1.50 -1003.8506 6.0000 3 0 0.50 -129.2194 2.0000 3 1 1.50 -83.3890 6.0000 3 2 2.50 -10.1410 10.0000 4 0 0.50 -5.9785 2.0000 4 1 0.50 -4.0817 0.0000 4 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -10.1410010 23 2.300 2 -11.5015836 23 2.300 0 -5.9785163 23 2.300 0 1.1858015 23 2.300 1 -2.7211652 23 2.300 1 13.2444212 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 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 PAW_PBE Zn 06Sep2000 : energy of atom 1 EATOM=-1748.8345 kinetic energy error for atom= 0.0338 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 2 EATOM= -276.8230 kinetic energy error for atom= 0.0137 (will be added to EATOM!!) POSCAR: Zn S 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 2.36 2 2.36 2 2.36 2 2.36 2 0.750 0.750 0.750- 1 2.36 1 2.36 1 2.36 1 2.36 LATTYP: Found a face centered cubic cell. ALAT = 5.4502700052 Lattice vectors: A1 = ( 3.8539228800, 0.0000000000, 0.0000000000) A2 = ( 1.9269614400, 3.3375951183, 0.0000000000) A3 = ( 1.9269614400, 1.1125317061, 3.1467148547) 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 face centered cubic supercell. Subroutine GETGRP returns: Found 24 space group operations (whereof 24 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry T_d . 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 face centered cubic supercell. Subroutine GETGRP returns: Found 24 space group operations (whereof 24 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry T_d . Subroutine INISYM returns: Found 24 space group operations (whereof 24 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 40.4757 direct lattice vectors reciprocal lattice vectors 3.853922880 0.000000000 0.000000000 0.259475872 -0.149808465 -0.105930581 1.926961440 3.337595118 0.000000000 0.000000000 0.299616929 -0.105930581 1.926961440 1.112531706 3.146714855 0.000000000 0.000000000 0.317791744 length of vectors 3.853922880 3.853922880 3.853922880 0.317791744 0.317791744 0.317791744 position of ions in fractional coordinates (direct lattice) 0.000000000 0.000000000 0.000000000 0.750000000 0.750000000 0.750000000 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 ---------------------------------------------------------------------------------------- KPOINTS: KPOINTS created by Atomic Simulation Env 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 120.000000 -0.816497 -0.471405 -0.333333 0.000000 0.000000 0.000000 3 1.000000 120.000000 0.816497 0.471405 0.333333 0.000000 0.000000 0.000000 4 -1.000000 90.000000 -0.707107 -0.408248 0.577350 0.000000 0.000000 0.000000 5 -1.000000 179.999999 1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 6 -1.000000 90.000000 0.707107 -0.408248 0.577350 0.000000 0.000000 0.000000 7 1.000000 180.000000 0.707107 0.408248 -0.577350 0.000000 0.000000 0.000000 8 1.000000 120.000000 0.816497 -0.471405 -0.333333 0.000000 0.000000 0.000000 9 1.000000 120.000000 0.000000 -0.942809 0.333333 0.000000 0.000000 0.000000 10 -1.000000 90.000000 0.707107 0.408248 -0.577350 0.000000 0.000000 0.000000 11 -1.000000 90.000000 -0.000000 -0.816497 -0.577350 0.000000 0.000000 0.000000 12 -1.000000 180.000000 0.500000 0.866025 -0.000000 0.000000 0.000000 0.000000 13 1.000000 120.000000 0.000000 0.942809 -0.333333 0.000000 0.000000 0.000000 14 1.000000 120.000000 0.000000 -0.000000 -1.000000 0.000000 0.000000 0.000000 15 1.000000 180.000000 0.000000 -0.816497 -0.577350 0.000000 0.000000 0.000000 16 -1.000000 90.000000 -0.707107 0.408248 -0.577350 0.000000 0.000000 0.000000 17 -1.000000 180.000000 0.500000 0.288675 0.816497 0.000000 0.000000 0.000000 18 -1.000000 90.000000 -0.000000 0.816497 0.577350 0.000000 0.000000 0.000000 19 1.000000 120.000000 -0.816497 0.471405 0.333333 0.000000 0.000000 0.000000 20 1.000000 180.000000 0.707107 -0.408248 0.577350 0.000000 0.000000 0.000000 21 1.000000 120.000000 0.000000 -0.000000 1.000000 0.000000 0.000000 0.000000 22 -1.000000 180.000000 0.000000 -0.577350 0.816497 0.000000 0.000000 0.000000 23 -1.000000 180.000000 -0.500000 0.866025 -0.000000 0.000000 0.000000 0.000000 24 -1.000000 180.000000 -0.500000 0.288675 0.816497 0.000000 0.000000 0.000000 Subroutine IBZKPT returns following result: =========================================== Found 2 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.129738 -0.074904 -0.052965 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 18 number of dos NEDOS = 301 number of ions NIONS = 2 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 4096 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 3387 dimension x,y,z NGX = 16 NGY = 16 NGZ = 16 dimension x,y,z NGXF= 32 NGYF= 32 NGZF= 32 support grid NGXF= 32 NGYF= 32 NGZF= 32 ions per type = 1 1 NGX,Y,Z is equivalent to a cutoff of 6.90, 6.90, 6.90 a.u. NGXF,Y,Z is equivalent to a cutoff of 13.80, 13.80, 13.80 a.u. SYSTEM = unknown system POSCAR = Zn S Startparameter for this run: NWRITE = 2 write-flag & timer PREC = normal 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 = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW METAGGA= F non-selfconsistent MetaGGA calc. Electronic Relaxation 1 ENCUT = 276.7 eV 20.34 Ry 4.51 a.u. 5.23 5.23 5.23*2*pi/ulx,y,z ENINI = 276.7 initial cutoff ENAUG = 575.9 eV augmentation charge cutoff NELM = 60; 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 0.00000 Ionic relaxation EDIFFG = 0.1E-02 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.339E-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 = 65.39 32.07 Ionic Valenz ZVAL = 12.00 6.00 Atomic Wigner-Seitz radii RWIGS = -1.00 -1.00 virtual crystal weights VCA = 1.00 1.00 NELECT = 18.0000 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 = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.14E-05 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 20.24 136.57 Fermi-wavevector in a.u.,A,eV,Ry = 1.249590 2.361383 21.245170 1.561476 Thomas-Fermi vector in A = 2.383624 Write flags LWAVE = T write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = T write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = T 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 = PE GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 0 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 9 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) Gauss-broadening in eV SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 276.72 volume of cell : 40.48 direct lattice vectors reciprocal lattice vectors 3.853922880 0.000000000 0.000000000 0.259475872 -0.149808465 -0.105930581 1.926961440 3.337595118 0.000000000 0.000000000 0.299616929 -0.105930581 1.926961440 1.112531706 3.146714855 0.000000000 0.000000000 0.317791744 length of vectors 3.853922880 3.853922880 3.853922880 0.317791744 0.317791744 0.317791744 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env 0.00000000 0.00000000 0.00000000 0.500 0.12973794 -0.07490423 -0.05296529 0.500 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env 0.00000000 0.00000000 0.00000000 0.500 0.50000000 0.00000000 0.00000000 0.500 position of ions in fractional coordinates (direct lattice) 0.00000000 0.00000000 0.00000000 0.75000000 0.75000000 0.75000000 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 0.00000000 5.78088432 3.33759512 2.36003614 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 411 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 410 maximum and minimum number of plane-waves per node : 411 410 maximum number of plane-waves: 411 maximum index in each direction: IXMAX= 5 IYMAX= 5 IZMAX= 5 IXMIN= -5 IYMIN= -5 IZMIN= -5 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 31080. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 251. kBytes fftplans : 229. kBytes grid : 527. kBytes one-center: 31. kBytes wavefun : 42. kBytes INWAV: cpu time 0.0000: real time 0.0002 Broyden mixing: mesh for mixing (old mesh) NGX = 11 NGY = 11 NGZ = 11 (NGX = 32 NGY = 32 NGZ = 32) gives a total of 1331 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 18.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 650 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.516 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 FEWALD: cpu time 0.0004: real time 0.0004 --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.0056: real time 0.0140 SETDIJ: cpu time 0.0023: real time 0.0023 EDDAV: cpu time 0.0122: real time 0.0663 DOS: cpu time 0.0001: real time 0.0001 -------------------------------------------- LOOP: cpu time 0.0202: real time 0.0827 eigenvalue-minimisations : 72 total energy-change (2. order) : 0.5562637E+02 (-0.6630870E+03) number of electron 18.0000000 magnetization augmentation part 18.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.84436924 Ewald energy TEWEN = -1242.75098480 -Hartree energ DENC = -696.54384445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 69.24017609 PAW double counting = 1672.71328386 -1847.08808610 entropy T*S EENTRO = -0.00000011 eigenvalues EBANDS = 4.60139804 atomic energy EATOM = 2025.61005804 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 55.62636980 eV energy without entropy = 55.62636992 energy(sigma->0) = 55.62636986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 0.0106: real time 0.0109 DOS: cpu time 0.0001: real time 0.0001 -------------------------------------------- LOOP: cpu time 0.0106: real time 0.0110 eigenvalue-minimisations : 78 total energy-change (2. order) :-0.5484378E+02 (-0.5193214E+02) number of electron 18.0000000 magnetization augmentation part 18.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.84436924 Ewald energy TEWEN = -1242.75098480 -Hartree energ DENC = -696.54384445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 69.24017609 PAW double counting = 1672.71328386 -1847.08808610 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -50.24238233 atomic energy EATOM = 2025.61005804 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.78258954 eV energy without entropy = 0.78258954 energy(sigma->0) = 0.78258954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 0.0102: real time 0.0104 DOS: cpu time 0.0001: real time 0.0001 -------------------------------------------- LOOP: cpu time 0.0102: real time 0.0105 eigenvalue-minimisations : 84 total energy-change (2. order) :-0.2567762E+01 (-0.2553791E+01) number of electron 18.0000000 magnetization augmentation part 18.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.84436924 Ewald energy TEWEN = -1242.75098480 -Hartree energ DENC = -696.54384445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 69.24017609 PAW double counting = 1672.71328386 -1847.08808610 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -52.81014450 atomic energy EATOM = 2025.61005804 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1.78517263 eV energy without entropy = -1.78517263 energy(sigma->0) = -1.78517263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 0.0310: real time 0.0316 DOS: cpu time 0.0001: real time 0.0001 -------------------------------------------- LOOP: cpu time 0.0311: real time 0.0317 eigenvalue-minimisations : 84 total energy-change (2. order) :-0.1415433E-01 (-0.1415281E-01) number of electron 18.0000000 magnetization augmentation part 18.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.84436924 Ewald energy TEWEN = -1242.75098480 -Hartree energ DENC = -696.54384445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 69.24017609 PAW double counting = 1672.71328386 -1847.08808610 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -52.82429883 atomic energy EATOM = 2025.61005804 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1.79932696 eV energy without entropy = -1.79932696 energy(sigma->0) = -1.79932696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 0.0091: real time 0.0094 DOS: cpu time 0.0001: real time 0.0001 CHARGE: cpu time 0.0016: real time 0.0016 MIXING: cpu time 0.0001: real time 0.0001 -------------------------------------------- LOOP: cpu time 0.0109: real time 0.0113 eigenvalue-minimisations : 72 total energy-change (2. order) :-0.6888360E-04 (-0.6888366E-04) number of electron 17.9999812 magnetization augmentation part 7.2646694 magnetization Broyden mixing: rms(total) = 0.97545E+00 rms(broyden)= 0.97540E+00 rms(prec ) = 0.21320E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.84436924 Ewald energy TEWEN = -1242.75098480 -Hartree energ DENC = -696.54384445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 69.24017609 PAW double counting = 1672.71328386 -1847.08808610 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -52.82436772 atomic energy EATOM = 2025.61005804 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1.79939584 eV energy without entropy = -1.79939584 energy(sigma->0) = -1.79939584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.0033: real time 0.0035 SETDIJ: cpu time 0.0015: real time 0.0015 EDDAV: cpu time 0.0134: real time 0.0134 DOS: cpu time 0.0001: real time 0.0001 CHARGE: cpu time 0.0012: real time 0.0012 MIXING: cpu time 0.0003: real time 0.0238 -------------------------------------------- LOOP: cpu time 0.0197: real time 0.0435 eigenvalue-minimisations : 108 total energy-change (2. order) : 0.1430647E+01 (-0.2921038E+00) number of electron 17.9999810 magnetization augmentation part 7.4062131 magnetization Broyden mixing: rms(total) = 0.87856E+00 rms(broyden)= 0.87855E+00 rms(prec ) = 0.11398E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9478 0.9478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.84436924 Ewald energy TEWEN = -1242.75098480 -Hartree energ DENC = -693.76706370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 69.66144658 PAW double counting = 1797.01255352 -1969.08928288 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -56.88984497 atomic energy EATOM = 2025.61005804 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -0.36874898 eV energy without entropy = -0.36874898 energy(sigma->0) = -0.36874898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.0113: real time 0.0116 SETDIJ: cpu time 0.0015: real time 0.0015 EDDAV: cpu time 0.0094: real time 0.0094 DOS: cpu time 0.0001: real time 0.0001 CHARGE: cpu time 0.0011: real time 0.0011 MIXING: cpu time 0.0048: real time 0.0048 -------------------------------------------- LOOP: cpu time 0.0283: real time 0.0285 eigenvalue-minimisations : 84 total energy-change (2. order) : 0.1433734E+00 (-0.7346058E-01) number of electron 17.9999810 magnetization augmentation part 7.4116791 magnetization Broyden mixing: rms(total) = 0.52193E+00 rms(broyden)= 0.52193E+00 rms(prec ) = 0.57416E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7372 1.7372 1.7372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.84436924 Ewald energy TEWEN = -1242.75098480 -Hartree energ DENC = -697.42335436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.17483843 PAW double counting = 2070.82307204 -2245.06831677 entropy T*S EENTRO = -0.00000033 eigenvalues EBANDS = -51.43505702 atomic energy EATOM = 2025.61005804 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -0.22537553 eV energy without entropy = -0.22537520 energy(sigma->0) = -0.22537537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.0032: real time 0.0036 SETDIJ: cpu time 0.0015: real time 0.0015 EDDAV: cpu time 0.0083: real time 0.0083 DOS: cpu time 0.0001: real time 0.0001 CHARGE: cpu time 0.0013: real time 0.0013 MIXING: cpu time 0.0002: real time 0.0002 -------------------------------------------- LOOP: cpu time 0.0146: real time 0.0149 eigenvalue-minimisations : 72 total energy-change (2. order) :-0.1095867E-01 (-0.2967779E-02) number of electron 17.9999810 magnetization augmentation part 7.4096856 magnetization Broyden mixing: rms(total) = 0.12734E+00 rms(broyden)= 0.12734E+00 rms(prec ) = 0.14393E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6797 2.5077 1.0341 1.4975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.84436924 Ewald energy TEWEN = -1242.75098480 -Hartree energ DENC = -697.88956406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.33013988 PAW double counting = 2381.91495935 -2556.89476360 entropy T*S EENTRO = -0.00000023 eigenvalues EBANDS = -50.40054802 atomic energy EATOM = 2025.61005804 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -0.23633420 eV energy without entropy = -0.23633397 energy(sigma->0) = -0.23633409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.0033: real time 0.0034 SETDIJ: cpu time 0.0015: real time 0.0015 EDDAV: cpu time 0.0086: real time 0.0086 DOS: cpu time 0.0001: real time 0.0001 CHARGE: cpu time 0.0012: real time 0.0012 MIXING: cpu time 0.0002: real time 0.0002 -------------------------------------------- LOOP: cpu time 0.0149: real time 0.0151 eigenvalue-minimisations : 72 total energy-change (2. order) :-0.2475812E-02 (-0.1831019E-03) number of electron 17.9999810 magnetization augmentation part 7.4102431 magnetization Broyden mixing: rms(total) = 0.15118E-01 rms(broyden)= 0.15118E-01 rms(prec ) = 0.20318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5678 2.4351 1.0197 1.4082 1.4082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.84436924 Ewald energy TEWEN = -1242.75098480 -Hartree energ DENC = -697.95529735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.37515749 PAW double counting = 2488.66196924 -2663.75228063 entropy T*S EENTRO = -0.00000015 eigenvalues EBANDS = -50.27180109 atomic energy EATOM = 2025.61005804 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -0.23881001 eV energy without entropy = -0.23880986 energy(sigma->0) = -0.23880994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.0032: real time 0.0034 SETDIJ: cpu time 0.0014: real time 0.0014 EDDAV: cpu time 0.0097: real time 0.0097 DOS: cpu time 0.0001: real time 0.0001 CHARGE: cpu time 0.0013: real time 0.0013 MIXING: cpu time 0.0002: real time 0.0002 -------------------------------------------- LOOP: cpu time 0.0159: real time 0.0161 eigenvalue-minimisations : 84 total energy-change (2. order) :-0.2837442E-03 (-0.1885874E-04) number of electron 17.9999810 magnetization augmentation part 7.4099030 magnetization Broyden mixing: rms(total) = 0.38353E-02 rms(broyden)= 0.38351E-02 rms(prec ) = 0.98455E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6268 2.2508 2.2508 1.0351 1.2458 1.3513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.84436924 Ewald energy TEWEN = -1242.75098480 -Hartree energ DENC = -698.05693822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.37872186 PAW double counting = 2472.30018539 -2647.37028955 entropy T*S EENTRO = -0.00000013 eigenvalues EBANDS = -50.19421559 atomic energy EATOM = 2025.61005804 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -0.23909376 eV energy without entropy = -0.23909362 energy(sigma->0) = -0.23909369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.0032: real time 0.0035 SETDIJ: cpu time 0.0015: real time 0.0015 EDDAV: cpu time 0.0086: real time 0.0086 DOS: cpu time 0.0001: real time 0.0001 CHARGE: cpu time 0.0013: real time 0.0013 MIXING: cpu time 0.0002: real time 0.0002 -------------------------------------------- LOOP: cpu time 0.0149: real time 0.0151 eigenvalue-minimisations : 72 total energy-change (2. order) :-0.1671912E-03 (-0.1245674E-04) number of electron 17.9999810 magnetization augmentation part 7.4101413 magnetization Broyden mixing: rms(total) = 0.16835E-02 rms(broyden)= 0.16835E-02 rms(prec ) = 0.22182E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7028 2.9209 2.4655 1.4650 1.4650 0.9146 0.9858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.84436924 Ewald energy TEWEN = -1242.75098480 -Hartree energ DENC = -698.14422050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.38562982 PAW double counting = 2468.31715137 -2643.36692191 entropy T*S EENTRO = -0.00000012 eigenvalues EBANDS = -50.13434209 atomic energy EATOM = 2025.61005804 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -0.23926095 eV energy without entropy = -0.23926083 energy(sigma->0) = -0.23926089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.0031: real time 0.0035 SETDIJ: cpu time 0.0014: real time 0.0014 EDDAV: cpu time 0.0056: real time 0.0056 DOS: cpu time 0.0001: real time 0.0001 -------------------------------------------- LOOP: cpu time 0.0102: real time 0.0106 eigenvalue-minimisations : 42 total energy-change (2. order) :-0.4387579E-05 (-0.7235862E-06) number of electron 17.9999810 magnetization augmentation part 7.4101413 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 69.84436924 Ewald energy TEWEN = -1242.75098480 -Hartree energ DENC = -698.17197503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.38712164 PAW double counting = 2468.45551826 -2643.51262638 entropy T*S EENTRO = -0.00000011 eigenvalues EBANDS = -50.10074619 atomic energy EATOM = 2025.61005804 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -0.23926534 eV energy without entropy = -0.23926522 energy(sigma->0) = -0.23926528 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9521 0.9698 (the norm of the test charge is 1.0000) 1 -36.5533 2 -86.4088 E-fermi : 3.6671 XC(G=0): -9.1958 alpha+bet : -7.8535 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -10.0577 2.00000 2 -4.3229 2.00000 3 -4.3228 2.00000 4 -4.3228 2.00000 5 -3.9649 2.00000 6 -3.9649 2.00000 7 2.8951 2.00000 8 2.8952 2.00000 9 2.8952 2.00000 10 4.4110 0.00000 11 8.6058 0.00000 12 8.6058 0.00000 13 8.6063 0.00000 14 13.7692 0.00000 15 14.1906 0.00000 16 14.1906 0.00000 17 16.5668 0.00000 18 16.5670 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -9.0439 2.00000 2 -4.2327 2.00000 3 -4.2326 2.00000 4 -3.9314 2.00000 5 -3.9311 2.00000 6 -3.7073 2.00000 7 -2.7021 2.00000 8 1.9754 2.00000 9 1.9754 2.00000 10 5.5537 0.00000 11 9.1575 0.00000 12 9.1578 0.00000 13 11.2388 0.00000 14 14.3795 0.00000 15 15.8353 0.00000 16 15.8357 0.00000 17 17.5667 0.00000 18 17.9495 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -9.933 -0.000 0.000 0.010 0.000 -10.293 -0.000 0.000 -0.000 -9.940 -0.000 -0.000 0.010 -0.000 -10.300 -0.000 0.000 -0.000 -9.925 -0.000 0.000 0.000 -0.000 -10.287 0.010 -0.000 -0.000 -9.940 -0.000 0.010 -0.000 -0.000 0.000 0.010 0.000 -0.000 -9.933 0.000 0.010 0.000 -10.293 -0.000 0.000 0.010 0.000 -10.579 -0.000 0.000 -0.000 -10.300 -0.000 -0.000 0.010 -0.000 -10.585 -0.000 0.000 -0.000 -10.287 -0.000 0.000 0.000 -0.000 -10.572 0.010 -0.000 -0.000 -10.300 -0.000 0.009 -0.000 -0.000 0.000 0.010 0.000 -0.000 -10.294 0.000 0.009 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 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-0.000 0.031 -0.000 0.000 0.044 0.000 0.000 -0.026 -0.000 -0.000 0.005 -0.000 0.000 0.031 0.000 -0.000 0.000 -0.000 -0.054 -0.000 0.000 -0.000 0.000 -0.000 -0.026 -0.000 0.000 -0.025 -0.000 0.000 -0.018 -0.000 0.044 0.000 -0.000 0.031 0.000 0.000 0.000 -0.000 -0.000 -0.026 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 0.0084: real time 0.0084 FORLOC: cpu time 0.0002: real time 0.0002 FORNL : cpu time 0.0017: real time 0.0017 STRESS: cpu time 0.0107: real time 0.0107 FORCOR: cpu time 0.0030: real time 0.0030 FORHAR: cpu time 0.0011: real time 0.0011 MIXING: cpu time 0.0002: real time 0.0002 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 69.84437 69.84437 69.84437 Ewald -414.25048 -414.25048 -414.25048 -0.00000 -0.00000 0.00000 Hartree 232.72478 232.72478 232.72478 0.00000 0.00000 0.00000 E(xc) -94.65562 -94.65579 -94.65583 0.00015 0.00006 0.00010 Local -8.91496 -8.91828 -8.91911 0.00288 0.00117 0.00203 n-local 36.33905 38.40920 38.92676 1.79433 -0.73192 1.26880 augment 23.32641 23.32883 23.32943 -0.00210 -0.00085 -0.00148 Kinetic 156.51870 161.70281 162.99879 4.49186 -1.83281 3.17621 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 6.37213 6.37213 6.37213 0.00000 0.00000 0.00000 in kB 252.23248 252.23248 252.23248 0.00000 0.00000 0.00000 external pressure = 252.23 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 276.72 volume of cell : 40.48 direct lattice vectors reciprocal lattice vectors 3.853922880 0.000000000 0.000000000 0.259475872 -0.149808465 -0.105930581 1.926961440 3.337595118 0.000000000 0.000000000 0.299616929 -0.105930581 1.926961440 1.112531706 3.146714855 0.000000000 0.000000000 0.317791744 length of vectors 3.853922880 3.853922880 3.853922880 0.317791744 0.317791744 0.317791744 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.915E-04 0.528E-04 0.360E-04 -.951E-14 -.134E-12 -.269E-13 0.555E-16 0.243E-16 0.347E-16 0.202E-05 0.117E-05 0.827E-06 0.150E-04 0.868E-05 0.985E-05 0.761E-14 0.134E-12 0.274E-13 -.555E-16 0.694E-16 0.111E-15 0.652E-08 0.377E-08 0.261E-08 ----------------------------------------------------------------------------------------------- 0.107E-03 0.615E-04 0.459E-04 -.190E-14 -.355E-15 0.471E-15 0.000E+00 0.937E-16 0.146E-15 0.203E-05 0.117E-05 0.829E-06 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 5.78088 3.33760 2.36004 -0.000000 -0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000109 0.000063 0.000047 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -0.23926534 eV energy without entropy= -0.23926522 energy(sigma->0) = -0.23926528 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0044: real time 0.0046 -------------------------------------------------------------------------------------------------------- writing wavefunctions LOOP+: cpu time 0.2805: real time 0.4313 4ORBIT: cpu time 0.0000: real time 0.0007 total amount of memory used by VASP MPI-rank0 31080. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 251. kBytes fftplans : 229. kBytes grid : 527. kBytes one-center: 31. kBytes wavefun : 42. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 0.679 User time (sec): 0.520 System time (sec): 0.159 Elapsed time (sec): 2.116 Maximum memory used (kb): 41744. Average memory used (kb): 0. Minor page faults: 3075 Major page faults: 85 Voluntary context switches: 4433