vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.01.03 14:25:55 running on 60 total cores distrk: each k-point on 60 cores, 1 groups distr: one band on NCORE= 6 cores, 10 groups -------------------------------------------------------------------------------------------------------- INCAR: NPAR = 10 SYSTEM = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif (VASP) PREC = Normal ENCUT = 262.472 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 LHFCALC = .TRUE. PRECFOCK = Normal ALGO = Damped TIME = 0.4 LMAXFOCK = 4 NKREDX = 1 NKREDY = 1 NKREDZ = 1 ISPIN = 1 INIWAV = 1 ISTART = 1 ICHARG = 0 LWAVE = .TRUE. LCHARG = .TRUE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 2.35 1.44 1.34 0.99 NPAR = 60 POTCAR: PAW_PBE Cs_sv 08Apr2002 POTCAR: PAW_PBE In_d 06Sep2000 POTCAR: PAW_PBE Ag 02Apr2005 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE Cs_sv 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE In_d 06Sep2000 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 Ag 02Apr2005 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 Cl 06Sep2000 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 Cs_sv 08Apr2002 : energy of atom 1 EATOM= -555.6835 kinetic energy error for atom= 0.0137 (will be added to EATOM!!) PAW_PBE In_d 06Sep2000 : energy of atom 2 EATOM=-1576.8302 kinetic energy error for atom= 0.0468 (will be added to EATOM!!) PAW_PBE Ag 02Apr2005 : energy of atom 3 EATOM=-1037.2675 kinetic energy error for atom= 0.0573 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0483 (will be added to EATOM!!) POSCAR: (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1 positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.250 0.250 0.250- 5 3.71 8 3.71 10 3.71 6 3.71 8 3.71 9 3.71 6 3.71 7 3.71 10 3.71 5 3.71 7 3.71 9 3.71 3 4.54 3 4.54 3 4.54 3 4.54 2 0.750 0.750 0.750- 6 3.71 8 3.71 10 3.71 5 3.71 8 3.71 9 3.71 5 3.71 7 3.71 10 3.71 6 3.71 7 3.71 9 3.71 3 4.54 3 4.54 3 4.54 3 4.54 3 0.000 0.000 0.000- 5 2.55 6 2.55 7 2.55 8 2.55 9 2.55 10 2.55 2 4.54 2 4.54 2 4.54 1 4.54 1 4.54 1 4.54 2 4.54 1 4.54 4 0.500 0.500 0.500- 5 2.70 6 2.70 7 2.70 8 2.70 9 2.70 10 2.70 5 0.757 0.243 0.243- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71 6 0.243 0.757 0.757- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71 7 0.243 0.243 0.757- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71 8 0.757 0.757 0.243- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71 9 0.243 0.757 0.243- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71 10 0.757 0.243 0.757- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71 LATTYP: Found a face centered cubic cell. ALAT = 10.4941994200 Lattice vectors: A1 = ( 0.0000000000, 5.2470997100, 5.2470997100) A2 = ( 5.2470997100, 0.0000000000, 5.2470997100) A3 = ( 5.2470997100, 5.2470997100, 0.0000000000) 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 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 face centered cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry O_h . Subroutine INISYM returns: Found 48 space group operations (whereof 48 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 288.9269 direct lattice vectors reciprocal lattice vectors 0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737 5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737 5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737 length of vectors 7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398 position of ions in fractional coordinates (direct lattice) 0.250000000 0.250000000 0.250000000 0.750000000 0.750000000 0.750000000 0.000000000 0.000000000 0.000000000 0.500000000 0.500000000 0.500000000 0.757471780 0.242528220 0.242528220 0.242528220 0.757471780 0.757471780 0.242528220 0.242528220 0.757471780 0.757471780 0.757471780 0.242528220 0.242528220 0.757471780 0.242528220 0.757471780 0.242528220 0.757471780 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 3 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) -0.031763579 0.031763579 0.031763579 0.333333333 0.000000000 0.000000000 0.031763579 -0.031763579 0.031763579 0.000000000 0.333333333 0.000000000 0.031763579 0.031763579 -0.031763579 0.000000000 0.000000000 0.333333333 Length of vectors 0.055016133 0.055016133 0.055016133 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 8.000000 0.333333 0.333333 0.000000 6.000000 -0.333333 0.333333 0.000000 12.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -0.031764 0.031764 0.031764 8.000000 0.000000 0.000000 0.063527 6.000000 0.063527 -0.063527 0.000000 12.000000 Subroutine IBZKPT_HF returns following result: ============================================== Found 27 k-points in 1st BZ the following 27 k-points will be used (e.g. in the exchange kernel) Following reciprocal coordinates: # in IRBZ 0.000000 0.000000 0.000000 0.03703704 1 t-inv F 0.333333 0.000000 0.000000 0.03703704 2 t-inv F 0.333333 0.333333 0.000000 0.03703704 3 t-inv F -0.333333 0.333333 0.000000 0.03703704 4 t-inv F -0.333333 0.000000 0.000000 0.03703704 2 t-inv F 0.000000 0.333333 0.000000 0.03703704 2 t-inv F 0.000000 -0.333333 0.000000 0.03703704 2 t-inv F 0.000000 0.000000 0.333333 0.03703704 2 t-inv F 0.000000 0.000000 -0.333333 0.03703704 2 t-inv F 0.333333 0.333333 0.333333 0.03703704 2 t-inv F -0.333333 -0.333333 -0.333333 0.03703704 2 t-inv F -0.333333 -0.333333 0.000000 0.03703704 3 t-inv F 0.000000 0.333333 0.333333 0.03703704 3 t-inv F 0.000000 -0.333333 -0.333333 0.03703704 3 t-inv F 0.333333 0.000000 0.333333 0.03703704 3 t-inv F -0.333333 0.000000 -0.333333 0.03703704 3 t-inv F 0.333333 -0.333333 0.000000 0.03703704 4 t-inv F 0.000000 -0.333333 0.333333 0.03703704 4 t-inv F 0.000000 0.333333 -0.333333 0.03703704 4 t-inv F 0.333333 0.000000 -0.333333 0.03703704 4 t-inv F -0.333333 0.000000 0.333333 0.03703704 4 t-inv F 0.333333 0.333333 0.666667 0.03703704 4 t-inv F -0.333333 -0.333333 -0.666667 0.03703704 4 t-inv F -0.333333 -0.666667 -0.333333 0.03703704 4 t-inv F 0.333333 0.666667 0.333333 0.03703704 4 t-inv F -0.666667 -0.333333 -0.333333 0.03703704 4 t-inv F 0.666667 0.333333 0.333333 0.03703704 4 t-inv F -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 27 number of bands NBANDS= 50 number of dos NEDOS = 301 number of ions NIONS = 10 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 27000 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4871 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 = 2 1 1 6 NGX,Y,Z is equivalent to a cutoff of 6.72, 6.72, 6.72 a.u. NGXF,Y,Z is equivalent to a cutoff of 13.44, 13.44, 13.44 a.u. SYSTEM = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1 POSCAR = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 1 job : 0-new 1-cont 2-samecut ICHARG = 0 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 262.5 eV 19.29 Ry 4.39 a.u. 9.80 9.80 9.80*2*pi/ulx,y,z ENINI = 262.5 initial cutoff ENAUG = 449.7 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps EDIFF = 0.1E-04 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= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.2E-01 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 = 3 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= -0.126E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 132.90114.82107.87 35.45 Ionic Valenz ZVAL = 9.00 13.00 11.00 7.00 Atomic Wigner-Seitz radii RWIGS = 2.35 1.44 1.34 0.99 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 84.0000 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 = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 53 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 = 0.50E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 28.89 194.98 Fermi-wavevector in a.u.,A,eV,Ry = 1.084523 2.049451 16.003027 1.176189 Thomas-Fermi vector in A = 2.220615 Write flags LWAVE = T write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = T write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 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 LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP LHFCALC = T Hartree Fock is set to LSYMGRAD= F symmetrize gradient (conserves proper symmetry) PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility) LRHFCALC= F long range Hartree Fock LRSCOR = F long range correlation only (use DFT for short range part) LTHOMAS = F Thomas Fermi screening in HF LMODELHF= F short range full HF, long range fraction AEXX FOCKCORR= 1 mode to apply convergence corrections LFOCKACE= T use Adeptively-Compressed-Exchange operator ENCUT4O = -1.0 cutoff for four orbital integrals eV LMAXFOCK= 4 L truncation for augmentation on plane wave grid LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration LFOCKAEDFT= F apply the AE augmentation even for DFT NKREDX = 1 reduce k-point grid by NKREDY = 1 reduce k-point grid by NKREDZ = 1 reduce k-point grid by SHIFTRED= F shift reduced grid of Gamma HFKIDENT= F idential grid for each k-point ODDONLY = F use only odd q-grid points EVENONLY= F use only even q-grid points HFALPHA = -1.0000 decay constant for conv. correction MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion AEXX = 0.2500 exact exchange contribution HFSCREEN= 0.0000 screening length (either q_TF or 0.3 A-1) HFSCREENC= 0.0000 screening length for correlation (either q_TF or 0.3 A-1) HFRCUT = 0.0000 spherical cutoff for potential kernel ALDAX = 0.7500 LDA exchange part AGGAX = 0.7500 GGA exchange part ALDAC = 1.0000 LDA correlation AGGAC = 1.0000 GGA correlation ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel NBANDSGWLOW= 1 first orbital included in HF term NBLOCK_FOCK= 64 blocking factor in FOCK_ACC 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 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 Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid 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 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009)) 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 no Harris-corrections to forces use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 262.47 volume of cell : 288.93 direct lattice vectors reciprocal lattice vectors 0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737 5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737 5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737 length of vectors 7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398 old parameters found on file WAVECAR: energy-cutoff : 262.47 volume of cell : 288.93 direct lattice vectors reciprocal lattice vectors 0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737 5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737 5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737 length of vectors k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.037 -0.03176358 0.03176358 0.03176358 0.296 0.00000000 0.00000000 0.06352716 0.222 0.06352716 -0.06352716 0.00000000 0.444 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.037 0.33333333 0.00000000 0.00000000 0.296 0.33333333 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.444 position of ions in fractional coordinates (direct lattice) 0.25000000 0.25000000 0.25000000 0.75000000 0.75000000 0.75000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.75747178 0.24252822 0.24252822 0.24252822 0.75747178 0.75747178 0.24252822 0.24252822 0.75747178 0.75747178 0.75747178 0.24252822 0.24252822 0.75747178 0.24252822 0.75747178 0.24252822 0.75747178 position of ions in cartesian coordinates (Angst): 2.62354985 2.62354985 2.62354985 7.87064956 7.87064956 7.87064956 0.00000000 0.00000000 0.00000000 5.24709971 5.24709971 5.24709971 2.54513951 5.24709971 5.24709971 7.94905991 5.24709971 5.24709971 5.24709971 5.24709971 2.54513951 5.24709971 5.24709971 7.94905991 5.24709971 2.54513951 5.24709971 5.24709971 7.94905991 5.24709971 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 2741 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 2788 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 2798 k-point 4 : -0.3333 0.3333 0.0000 plane waves: 2774 maximum and minimum number of plane-waves per node : 478 443 maximum number of plane-waves: 2798 maximum index in each direction: IXMAX= 10 IYMAX= 9 IZMAX= 9 IXMIN= -10 IYMIN= -10 IZMIN= -9 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 42 to avoid them WARNING: aliasing errors must be expected set NGY to 40 to avoid them WARNING: aliasing errors must be expected set NGZ to 40 to avoid them parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) Radii for the augmentation spheres in the non-local exchange for species 1 augmentation radius 1.414 (default was 1.131) energy cutoff for augmentation 1049.9 for species 2 augmentation radius 1.347 (default was 1.077) energy cutoff for augmentation 1049.9 for species 3 augmentation radius 1.406 (default was 1.125) energy cutoff for augmentation 1049.9 for species 4 augmentation radius 1.176 (default was 0.941) energy cutoff for augmentation 1049.9 real space projection operators: total allocation : 1107.61 KBytes max/ min on nodes : 191.55 181.31 Maximum index for augmentation-charges in exchange 194 SETUP_FOCK is finished total amount of memory used by VASP MPI-rank0 33201. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 1232. kBytes fftplans : 426. kBytes grid : 448. kBytes one-center: 31. kBytes HF : 129. kBytes nonlr-proj: 428. kBytes wavefun : 507. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 19 NGY = 19 NGZ = 19 (NGX = 60 NGY = 60 NGZ = 60) gives a total of 6859 points charge density for first step will be calculated from the start-wavefunctions -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 271 (set IRDMAX) -------------------------------------------------------------------------------------------------------- initial charge from wavefunction --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4111544E+02 (-0.2283038E+00) number of electron 84.0000199 magnetization augmentation part 3.0158353 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1665.96035697 -exchange EXHF = 212.73455719 -V(xc)+E(xc) XCENC = 134.42432075 PAW double counting = 7276.30889160 -7214.23781459 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -601.94179147 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.11543590 eV energy without entropy = -41.11543590 energy(sigma->0) = -41.11543590 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1503847E+00 (-0.1198638E+00) number of electron 84.0000199 magnetization augmentation part 3.0518866 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1672.27647355 -exchange EXHF = 213.00131879 -V(xc)+E(xc) XCENC = 134.69975975 PAW double counting = 7539.97784515 -7477.48404886 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -596.74097946 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.26582059 eV energy without entropy = -41.26582059 energy(sigma->0) = -41.26582059 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8022430E-01 (-0.4529006E-01) number of electron 84.0000199 magnetization augmentation part 3.0714856 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1670.49373292 -exchange EXHF = 213.10411504 -V(xc)+E(xc) XCENC = 134.77899180 PAW double counting = 7896.50841583 -7833.43770396 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -599.36288826 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.34604489 eV energy without entropy = -41.34604489 energy(sigma->0) = -41.34604489 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3086902E-01 (-0.1708192E-01) number of electron 84.0000198 magnetization augmentation part 3.0904486 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1670.60573194 -exchange EXHF = 213.20078998 -V(xc)+E(xc) XCENC = 134.88669704 PAW double counting = 8181.39441014 -8118.04574942 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -599.76408730 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.37691390 eV energy without entropy = -41.37691390 energy(sigma->0) = -41.37691390 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1212987E-01 (-0.8682827E-02) number of electron 84.0000198 magnetization augmentation part 3.0960988 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.50483837 -exchange EXHF = 213.25954866 -V(xc)+E(xc) XCENC = 134.96513370 PAW double counting = 8359.59642290 -8296.14386976 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -599.11819849 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.38904378 eV energy without entropy = -41.38904378 energy(sigma->0) = -41.38904378 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6266431E-02 (-0.3674754E-02) number of electron 84.0000198 magnetization augmentation part 3.0991172 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.48344862 -exchange EXHF = 213.27376126 -V(xc)+E(xc) XCENC = 134.98125409 PAW double counting = 8454.40145318 -8390.89304107 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -599.23204664 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.39531021 eV energy without entropy = -41.39531021 energy(sigma->0) = -41.39531021 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2865987E-02 (-0.1872013E-02) number of electron 84.0000198 magnetization augmentation part 3.1007974 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.63877545 -exchange EXHF = 213.28877059 -V(xc)+E(xc) XCENC = 134.98898029 PAW double counting = 8497.10265566 -8433.57904001 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -599.11752487 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.39817620 eV energy without entropy = -41.39817620 energy(sigma->0) = -41.39817620 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1429900E-02 (-0.8377885E-03) number of electron 84.0000198 magnetization augmentation part 3.1018074 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.77912801 -exchange EXHF = 213.30383371 -V(xc)+E(xc) XCENC = 134.99325050 PAW double counting = 8516.56825176 -8453.03592442 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -599.00664722 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.39960610 eV energy without entropy = -41.39960610 energy(sigma->0) = -41.39960610 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6645305E-03 (-0.3986170E-03) number of electron 84.0000198 magnetization augmentation part 3.1033110 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.77276632 -exchange EXHF = 213.31376265 -V(xc)+E(xc) XCENC = 134.99168067 PAW double counting = 8528.96231718 -8465.41252941 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -599.03949297 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.40027063 eV energy without entropy = -41.40027063 energy(sigma->0) = -41.40027063 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3098807E-03 (-0.1835524E-03) number of electron 84.0000198 magnetization augmentation part 3.1047005 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.77850406 -exchange EXHF = 213.32011681 -V(xc)+E(xc) XCENC = 134.98965884 PAW double counting = 8539.07675932 -8475.51112700 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -599.05424200 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.40058051 eV energy without entropy = -41.40058051 energy(sigma->0) = -41.40058051 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1448525E-03 (-0.8406925E-04) number of electron 84.0000198 magnetization augmentation part 3.1051817 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.82703273 -exchange EXHF = 213.32495279 -V(xc)+E(xc) XCENC = 134.98965106 PAW double counting = 8547.33801275 -8483.76275272 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -599.02031411 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.40072536 eV energy without entropy = -41.40072536 energy(sigma->0) = -41.40072536 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6567811E-04 (-0.3832483E-04) number of electron 84.0000198 magnetization augmentation part 3.1055031 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.82778920 -exchange EXHF = 213.32766330 -V(xc)+E(xc) XCENC = 134.98927954 PAW double counting = 8553.94895692 -8490.36616372 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -599.02949546 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.40079104 eV energy without entropy = -41.40079104 energy(sigma->0) = -41.40079104 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2978871E-04 (-0.1740853E-04) number of electron 84.0000198 magnetization augmentation part 3.1059804 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.82555121 -exchange EXHF = 213.32949860 -V(xc)+E(xc) XCENC = 134.98908969 PAW double counting = 8558.76191746 -8495.17380085 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -599.03873210 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.40082083 eV energy without entropy = -41.40082083 energy(sigma->0) = -41.40082083 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1382314E-04 (-0.7815450E-05) number of electron 84.0000198 magnetization augmentation part 3.1061836 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.84578578 -exchange EXHF = 213.33105604 -V(xc)+E(xc) XCENC = 134.98960182 PAW double counting = 8561.71189871 -8498.12132209 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -599.02304095 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.40083465 eV energy without entropy = -41.40083465 energy(sigma->0) = -41.40083465 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6075506E-05 (-0.3610348E-05) number of electron 84.0000198 magnetization augmentation part 3.1062413 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.84798753 -exchange EXHF = 213.33216412 -V(xc)+E(xc) XCENC = 134.98973030 PAW double counting = 8563.31708692 -8499.72481947 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -599.02340848 atomic energy EATOM = 6169.49445290 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coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 211.77747 211.77747 211.77747 Ewald -1521.24114 -1521.24114 -1521.24114 0.00000 -0.00000 -0.00000 Hartree 557.28096 557.28098 557.28092 -0.00074 -0.00113 -0.00057 E(xc) -264.88836 -264.88836 -264.88836 -0.00021 -0.00018 -0.00023 Local -716.28078 -716.28086 -716.28075 0.02352 0.02673 0.02203 n-local 661.60988 661.60988 658.75826 1.32361 -0.56910 0.57118 augment 91.48322 91.48321 91.48321 -0.00128 -0.00123 -0.00130 Kinetic 1184.97267 1184.97288 1176.30178 4.45075 -1.84087 1.86170 Fock -202.06008 -202.05998 -202.00823 0.11151 -0.04534 0.04783 ------------------------------------------------------------------------------------- Total -1.1696344 -1.1696344 -1.1696344 0.0000000 0.0000000 0.0000000 in kB -6.4859376 -6.4859376 -6.4859376 0.0000000 0.0000000 0.0000000 external PRESSURE = -6.4859376 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 262.47 volume of cell : 288.93 direct lattice vectors reciprocal lattice vectors 0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737 5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737 5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737 length of vectors 7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398 FORCES acting on ions: Electron-Ion Ewald-Force Non-Local-Force ----------------------------------------------------------------------------------------------- -.218E-03 -.877E-04 -.121E-03 -.132E-13 -.933E-14 -.229E-13 0.157E-17 0.152E-17 0.101E-17 0.220E-03 0.861E-04 0.119E-03 0.140E-13 0.933E-14 0.235E-13 -.130E-17 -.108E-17 -.996E-18 0.164E-05 0.147E-04 0.909E-05 0.111E-15 0.000E+00 0.580E-13 -.265E-22 -.265E-22 0.000E+00 -.915E-05 0.617E-05 0.576E-05 0.137E-13 -.142E-13 0.598E-20 0.000E+00 0.529E-22 0.397E-22 -.614E+02 -.507E-02 -.466E-02 0.624E+02 0.000E+00 -.518E-15 -.104E+01 0.434E-17 0.694E-17 0.614E+02 0.508E-02 0.467E-02 -.624E+02 0.000E+00 0.206E-15 0.104E+01 -.781E-17 0.694E-17 -.467E-02 -.610E-02 -.614E+02 -.116E-13 0.178E-14 0.624E+02 -.173E-17 0.000E+00 -.104E+01 0.466E-02 0.611E-02 0.614E+02 0.709E-14 0.888E-15 -.624E+02 0.347E-17 0.121E-16 0.104E+01 -.513E-02 -.614E+02 -.608E-02 -.119E-14 0.624E+02 -.348E-14 0.347E-17 -.104E+01 -.694E-17 0.513E-02 0.614E+02 0.609E-02 0.564E-14 -.624E+02 0.310E-14 0.000E+00 0.104E+01 0.520E-17 ----------------------------------------------------------------------------------------------- -.144E-04 0.274E-04 0.214E-04 -.733E-16 0.000E+00 -.748E-14 0.520E-17 0.000E+00 -.173E-17 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.62355 2.62355 2.62355 -0.000000 -0.000000 0.000000 7.87065 7.87065 7.87065 -0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 5.24710 5.24710 5.24710 -0.000000 -0.000000 0.000000 2.54514 5.24710 5.24710 -0.276678 -0.000000 0.000000 7.94906 5.24710 5.24710 0.276678 -0.000000 0.000000 5.24710 5.24710 2.54514 -0.000000 -0.000000 -0.276678 5.24710 5.24710 7.94906 -0.000000 -0.000000 0.276678 5.24710 2.54514 5.24710 -0.000000 -0.276678 0.000000 5.24710 7.94906 5.24710 -0.000000 0.276678 -0.000000 ----------------------------------------------------------------------------------- total drift: -0.000014 0.000027 0.000021 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -41.4008407262 eV energy without entropy= -41.4008407262 energy(sigma->0) = -41.40084073 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- writing wavefunctions volume of typ 1: 37.6 % volume of typ 2: 4.3 % volume of typ 3: 3.5 % volume of typ 4: 8.4 % total charge # of ion s p d tot ------------------------------------------ 1 1.982 5.843 0.196 8.022 2 1.982 5.843 0.196 8.022 3 0.561 0.515 9.940 11.017 4 0.126 0.107 9.157 9.390 5 1.318 2.854 0.007 4.179 6 1.318 2.854 0.007 4.179 7 1.319 2.833 0.007 4.158 8 1.319 2.833 0.007 4.158 9 1.318 2.854 0.007 4.179 10 1.318 2.854 0.007 4.179 -------------------------------------------------- tot 12.56 29.39 19.53 61.48 total amount of memory used by VASP MPI-rank0 43058. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 1232. kBytes fftplans : 426. kBytes grid : 448. kBytes one-center: 31. kBytes HF : 129. kBytes nonlr-proj: 2237. kBytes wavefun : 507. kBytes fock_wrk : 8048. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 228.505 User time (sec): 227.327 System time (sec): 1.179 Elapsed time (sec): 232.970 Maximum memory used (kb): 96080. Average memory used (kb): N/A Minor page faults: 10892 Major page faults: 49 Voluntary context switches: 81160