vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2022.11.29 12:52:38 running on 64 total cores distrk: each k-point on 64 cores, 1 groups distr: one band on NCORE= 1 cores, 64 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = * (BaZrS3)4 (Pnma) ~ BaZrS3_mp-540771_symmetrized.cif (VASP) PREC = Normal ENCUT = 258.689 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 2 MAGMOM = 4*0 4*0.001 8*0 4*-0.00025 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.98 1.45 1.02 NPAR = 64 POTCAR: PAW_PBE Ba_sv 06Sep2000 POTCAR: PAW_PBE Zr_sv 04Jan2005 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 = 2 up to number-of-cores-per-socket | | 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! More info at https://www.vasp.at/wiki/index.php/NCORE | | 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 Ba_sv 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 non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE Zr_sv 04Jan2005 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 non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE S 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 Optimization of the real space projectors (new method) maximal supplied QI-value = 13.42 optimisation between [QCUT,QGAM] = [ 8.18, 16.37] = [ 18.76, 75.03] Ry Optimized for a Real-space Cutoff 1.82 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 8.184 13.244 0.54E-04 0.28E-04 0.31E-07 0 9 8.184 14.240 0.89E-04 0.57E-04 0.57E-07 1 8 8.184 4.828 0.41E-04 0.10E-04 0.49E-07 1 8 8.184 3.934 0.16E-03 0.61E-04 0.11E-06 2 8 8.184 87.714 0.41E-03 0.29E-03 0.28E-06 2 8 8.184 59.874 0.40E-03 0.28E-03 0.27E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 15.12 optimisation between [QCUT,QGAM] = [ 8.16, 16.48] = [ 18.66, 76.04] Ry Optimized for a Real-space Cutoff 1.77 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 8.164 12.107 0.31E-04 0.65E-05 0.28E-07 0 9 8.164 9.948 0.43E-04 0.17E-04 0.65E-07 1 8 8.164 3.563 0.38E-04 0.67E-04 0.43E-07 1 8 8.164 4.524 0.44E-03 0.37E-03 0.39E-06 2 8 8.164 87.261 0.32E-03 0.52E-04 0.32E-06 2 8 8.164 70.950 0.32E-03 0.54E-04 0.32E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 8.14, 16.47] = [ 18.53, 75.95] Ry Optimized for a Real-space Cutoff 1.53 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 8.135 187.594 0.67E-04 0.21E-03 0.17E-06 0 7 8.135 164.243 0.67E-04 0.21E-03 0.16E-06 1 7 8.135 67.533 0.42E-03 0.82E-03 0.97E-07 1 7 8.135 50.729 0.41E-03 0.81E-03 0.96E-07 PAW_PBE Ba_sv 06Sep2000 : energy of atom 1 EATOM= -700.8560 kinetic energy error for atom= 0.0063 (will be added to EATOM!!) PAW_PBE Zr_sv 04Jan2005 : energy of atom 2 EATOM=-1284.2219 kinetic energy error for atom= 0.0628 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 3 EATOM= -276.8230 kinetic energy error for atom= 0.0263 (will be added to EATOM!!) POSCAR: * (BaZrS3)4 (Pnma) ~ BaZrS3_mp-540771_s 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 0.047 0.250 0.010- 17 3.19 13 3.21 11 3.21 18 3.24 12 3.40 14 3.40 9 3.46 15 3.46 6 4.10 8 4.10 2 0.547 0.250 0.490- 18 3.19 14 3.21 12 3.21 17 3.24 13 3.40 11 3.40 10 3.46 16 3.46 5 4.10 7 4.10 3 0.953 0.750 0.990- 19 3.19 15 3.21 9 3.21 20 3.24 10 3.40 16 3.40 11 3.46 13 3.46 6 4.10 8 4.10 4 0.453 0.750 0.510- 20 3.19 16 3.21 10 3.21 19 3.24 15 3.40 9 3.40 12 3.46 14 3.46 5 4.10 7 4.10 5 0.000 0.000 0.500- 17 2.55 19 2.55 11 2.56 15 2.56 14 2.57 10 2.57 2 4.10 4 4.10 6 0.500 0.500 0.000- 18 2.55 20 2.55 12 2.56 16 2.56 13 2.57 9 2.57 1 4.10 3 4.10 7 0.000 0.500 0.500- 17 2.55 19 2.55 9 2.56 13 2.56 12 2.57 16 2.57 2 4.10 4 4.10 8 0.500 0.000 0.000- 18 2.55 20 2.55 10 2.56 14 2.56 11 2.57 15 2.57 1 4.10 3 4.10 9 0.213 0.533 0.787- 7 2.56 6 2.57 3 3.21 4 3.40 1 3.46 10 0.713 0.967 0.713- 8 2.56 5 2.57 4 3.21 3 3.40 2 3.46 11 0.787 0.033 0.213- 5 2.56 8 2.57 1 3.21 2 3.40 3 3.46 12 0.287 0.467 0.287- 6 2.56 7 2.57 2 3.21 1 3.40 4 3.46 13 0.787 0.467 0.213- 7 2.56 6 2.57 1 3.21 2 3.40 3 3.46 14 0.287 0.033 0.287- 8 2.56 5 2.57 2 3.21 1 3.40 4 3.46 15 0.213 0.967 0.787- 5 2.56 8 2.57 3 3.21 4 3.40 1 3.46 16 0.713 0.533 0.713- 6 2.56 7 2.57 4 3.21 3 3.40 2 3.46 17 0.994 0.250 0.562- 5 2.55 7 2.55 1 3.19 2 3.24 18 0.494 0.250 0.938- 6 2.55 8 2.55 2 3.19 1 3.24 19 0.006 0.750 0.438- 5 2.55 7 2.55 3 3.19 4 3.24 20 0.506 0.750 0.062- 6 2.55 8 2.55 4 3.19 3 3.24 LATTYP: Found a simple orthorhombic cell. ALAT = 7.0581858600 B/A-ratio = 1.0153800314 C/A-ratio = 1.4226542824 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, 7.0581858600) A2 = ( 7.1667409800, 0.0000000000, 0.0000000000) A3 = ( 0.0000000000, 10.0413583400, 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 simple orthorhombic supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 2 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry S_2 . The point group associated with its full space group is D_2h. Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 2 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry S_2 . The point group associated with its full space group is D_2h. Analysis of structural, dynamic, and magnetic symmetry: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 2 operations were pure point group operations) out of a pool of 8 trial point group operations. The overall configuration has the point symmetry S_2 . The point group associated with its full space group is D_2h. Subroutine INISYM returns: Found 8 space group operations (whereof 2 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 507.9340 direct lattice vectors reciprocal lattice vectors 7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000 0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000 0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465 length of vectors 7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465 position of ions in fractional coordinates (direct lattice) 0.047194480 0.250000000 0.009578400 0.547194480 0.250000000 0.490421600 0.952805520 0.750000000 0.990421600 0.452805520 0.750000000 0.509578400 0.000000000 0.000000000 0.500000000 0.500000000 0.500000000 0.000000000 0.000000000 0.500000000 0.500000000 0.500000000 0.000000000 0.000000000 0.213233930 0.532646690 0.786755550 0.713233930 0.967353310 0.713244450 0.786766070 0.032646690 0.213244450 0.286766070 0.467353310 0.286755550 0.786766070 0.467353310 0.213244450 0.286766070 0.032646690 0.286755550 0.213233930 0.967353310 0.786755550 0.713233930 0.532646690 0.713244450 0.993974660 0.250000000 0.561527730 0.493974660 0.250000000 0.938472270 0.006025340 0.750000000 0.438472270 0.506025340 0.750000000 0.061527730 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 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.069766718 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.049794060 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.070839733 0.000000000 0.000000000 0.500000000 Length of vectors 0.069766718 0.049794060 0.070839733 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.069767 0.000000 0.000000 1.000000 0.000000 0.049794 0.000000 1.000000 0.069767 0.049794 0.000000 1.000000 0.000000 0.000000 0.070840 1.000000 0.069767 0.000000 0.070840 1.000000 0.000000 0.049794 0.070840 1.000000 0.069767 0.049794 0.070840 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 128 number of dos NEDOS = 301 number of ions NIONS = 20 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 31360 max r-space proj IRMAX = 1612 max aug-charges IRDMAX= 4064 dimension x,y,z NGX = 28 NGY = 40 NGZ = 28 dimension x,y,z NGXF= 56 NGYF= 80 NGZF= 56 support grid NGXF= 56 NGYF= 80 NGZF= 56 ions per type = 4 4 12 NGX,Y,Z is equivalent to a cutoff of 6.50, 6.62, 6.60 a.u. NGXF,Y,Z is equivalent to a cutoff of 12.99, 13.24, 13.19 a.u. SYSTEM = unknown system POSCAR = * (BaZrS3)4 (Pnma) ~ BaZrS3_mp-540771_s Startparameter for this run: NWRITE = 1 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 = 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 Electronic Relaxation 1 ENCUT = 258.7 eV 19.01 Ry 4.36 a.u. 9.40 13.17 9.26*2*pi/ulx,y,z ENINI = 258.7 initial cutoff ENAUG = 461.3 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 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 = 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= -0.117E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 137.33 91.22 32.07 Ionic Valenz ZVAL = 10.00 12.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.98 1.45 1.02 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 160.0000 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 = 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 = 0.20E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 25.40 171.39 Fermi-wavevector in a.u.,A,eV,Ry = 1.113899 2.104964 16.881708 1.240771 Thomas-Fermi vector in A = 2.250488 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F 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= 1 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 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 48 real space projection 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 : 258.69 volume of cell : 507.93 direct lattice vectors reciprocal lattice vectors 7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000 0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000 0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465 length of vectors 7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.06976672 0.00000000 0.00000000 0.125 0.00000000 0.04979406 0.00000000 0.125 0.06976672 0.04979406 0.00000000 0.125 0.00000000 0.00000000 0.07083973 0.125 0.06976672 0.00000000 0.07083973 0.125 0.00000000 0.04979406 0.07083973 0.125 0.06976672 0.04979406 0.07083973 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.04719448 0.25000000 0.00957840 0.54719448 0.25000000 0.49042160 0.95280552 0.75000000 0.99042160 0.45280552 0.75000000 0.50957840 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 0.21323393 0.53264669 0.78675555 0.71323393 0.96735331 0.71324445 0.78676607 0.03264669 0.21324445 0.28676607 0.46735331 0.28675555 0.78676607 0.46735331 0.21324445 0.28676607 0.03264669 0.28675555 0.21323393 0.96735331 0.78675555 0.71323393 0.53264669 0.71324445 0.99397466 0.25000000 0.56152773 0.49397466 0.25000000 0.93847227 0.00602534 0.75000000 0.43847227 0.50602534 0.75000000 0.06152773 position of ions in cartesian coordinates (Angst): 0.33823061 2.51033959 0.06760613 3.92160110 2.51033959 3.46148680 6.82851037 7.53101875 6.99057973 3.24513988 7.53101875 3.59669906 0.00000000 0.00000000 3.52909293 3.58337049 5.02067917 0.00000000 0.00000000 5.02067917 3.52909293 3.58337049 0.00000000 0.00000000 1.52819234 5.34849628 5.55306690 5.11156283 9.71354123 5.03421189 5.63854864 0.32781711 1.50511896 2.05517815 4.69286206 2.02397397 5.63854864 4.69286206 1.50511896 2.05517815 0.32781711 2.02397397 1.52819234 9.71354123 5.55306690 5.11156283 5.34849628 5.03421189 7.12355893 2.51033959 3.96336708 3.54018844 2.51033959 6.62391171 0.04318205 7.53101875 3.09481878 3.62655254 7.53101875 0.43427415 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 4831 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 4778 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 4830 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 4808 k-point 5 : 0.0000 0.0000 0.5000 plane waves: 4806 k-point 6 : 0.5000 0.0000 0.5000 plane waves: 4804 k-point 7 : 0.0000 0.5000 0.5000 plane waves: 4800 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 4784 maximum and minimum number of plane-waves per node : 4831 4778 maximum number of plane-waves: 4831 maximum index in each direction: IXMAX= 9 IYMAX= 13 IZMAX= 9 IXMIN= -9 IYMIN= -13 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 40 to avoid them WARNING: aliasing errors must be expected set NGY to 54 to avoid them WARNING: aliasing errors must be expected set NGZ to 40 to avoid them 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 39607. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3107. kBytes fftplans : 307. kBytes grid : 2950. kBytes one-center: 622. kBytes wavefun : 2621. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 19 NGY = 27 NGZ = 19 (NGX = 56 NGY = 80 NGZ = 56) gives a total of 9747 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 160.0000000 magnetization 0.0030000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1526 Maximum index for augmentation-charges 270 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.222 Maximum number of real-space cells 3x 2x 3 Maximum number of reciprocal cells 3x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 4096 total energy-change (2. order) : 0.6063640E+03 (-0.5399913E+04) number of electron 160.0000000 magnetization 0.0030000 augmentation part 160.0000000 magnetization 0.0030000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 565.26313503 Ewald energy TEWEN = -9034.49647385 -Hartree energ DENC = -2182.79677323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.40323076 PAW double counting = 8695.42488598 -8570.76087539 entropy T*S EENTRO = -0.00482688 eigenvalues EBANDS = -574.26375200 atomic energy EATOM = 11261.59548672 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 606.36403714 eV energy without entropy = 606.36886402 energy(sigma->0) = 606.36564610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 6016 total energy-change (2. order) :-0.7050867E+03 (-0.6941565E+03) number of electron 160.0000000 magnetization 0.0030000 augmentation part 160.0000000 magnetization 0.0030000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 565.26313503 Ewald energy TEWEN = -9034.49647385 -Hartree energ DENC = -2182.79677323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.40323076 PAW double counting = 8695.42488598 -8570.76087539 entropy T*S EENTRO = 0.03898306 eigenvalues EBANDS = -1279.39428951 atomic energy EATOM = 11261.59548672 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.72269043 eV energy without entropy = -98.76167349 energy(sigma->0) = -98.73568478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 8128 total energy-change (2. order) :-0.4030438E+02 (-0.4024332E+02) number of electron 160.0000000 magnetization 0.0030000 augmentation part 160.0000000 magnetization 0.0030000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 565.26313503 Ewald energy TEWEN = -9034.49647385 -Hartree energ DENC = -2182.79677323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.40323076 PAW double counting = 8695.42488598 -8570.76087539 entropy T*S EENTRO = 0.04939169 eigenvalues EBANDS = -1319.70907912 atomic energy EATOM = 11261.59548672 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.02707142 eV energy without entropy = -139.07646310 energy(sigma->0) = -139.04353531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.3539699E+00 (-0.3539525E+00) number of electron 160.0000000 magnetization 0.0030000 augmentation part 160.0000000 magnetization 0.0030000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 565.26313503 Ewald energy TEWEN = -9034.49647385 -Hartree energ DENC = -2182.79677323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.40323076 PAW double counting = 8695.42488598 -8570.76087539 entropy T*S EENTRO = 0.04953722 eigenvalues EBANDS = -1320.06319451 atomic energy EATOM = 11261.59548672 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.38104127 eV energy without entropy = -139.43057849 energy(sigma->0) = -139.39755368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) ---------------------------------------