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 2022.11.25 23:28:22 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 = No title PREC = Normal ENCUT = 258.689 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-07 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 100 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 1 ICHARG = 0 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.02 1.45 1.98 NPAR = 64 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE Zr_sv 04Jan2005 POTCAR: PAW_PBE Ba_sv 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 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 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 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 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 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 = 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 PAW_PBE S 06Sep2000 : energy of atom 1 EATOM= -276.8230 kinetic energy error for atom= 0.0263 (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 Ba_sv 06Sep2000 : energy of atom 3 EATOM= -700.8560 kinetic energy error for atom= 0.0063 (will be added to EATOM!!) POSCAR: No title 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 0.211 0.535 0.789- 15 2.56 16 2.57 19 3.18 18 3.38 17 3.46 2 0.289 0.465 0.289- 16 2.56 15 2.57 20 3.18 17 3.37 18 3.46 3 0.789 0.035 0.211- 13 2.56 14 2.57 17 3.20 20 3.38 19 3.46 4 0.711 0.965 0.711- 14 2.56 13 2.57 18 3.18 19 3.38 20 3.46 5 0.789 0.465 0.211- 15 2.56 16 2.57 17 3.20 20 3.38 19 3.46 6 0.711 0.535 0.711- 16 2.56 15 2.57 18 3.18 19 3.38 20 3.46 7 0.211 0.965 0.789- 13 2.56 14 2.57 19 3.18 18 3.38 17 3.46 8 0.289 0.035 0.289- 14 2.56 13 2.57 20 3.18 17 3.37 18 3.46 9 0.993 0.250 0.565- 13 2.55 15 2.55 17 3.18 20 3.23 10 0.507 0.750 0.065- 14 2.55 16 2.55 18 3.18 19 3.23 11 0.007 0.750 0.435- 13 2.55 15 2.55 19 3.18 18 3.23 12 0.493 0.250 0.935- 14 2.55 16 2.55 20 3.18 17 3.21 13 0.000 0.000 0.500- 9 2.55 11 2.55 3 2.56 7 2.56 4 2.57 8 2.57 18 4.09 20 4.09 14 0.500 0.000 0.000- 10 2.55 12 2.55 4 2.56 8 2.56 7 2.57 3 2.57 17 4.08 19 4.09 15 0.000 0.500 0.500- 9 2.55 11 2.55 1 2.56 5 2.56 2 2.57 6 2.57 18 4.09 20 4.09 16 0.500 0.500 0.000- 10 2.55 12 2.55 2 2.56 6 2.56 5 2.57 1 2.57 17 4.08 19 4.09 17 0.052 0.250 0.011- 9 3.18 5 3.20 3 3.20 12 3.21 2 3.37 8 3.37 7 3.46 1 3.46 14 4.08 16 4.08 18 0.451 0.750 0.511- 10 3.18 6 3.18 4 3.18 11 3.23 1 3.38 7 3.38 2 3.46 8 3.46 13 4.09 15 4.09 19 0.951 0.750 0.989- 11 3.18 7 3.18 1 3.18 10 3.23 6 3.38 4 3.38 3 3.46 5 3.46 14 4.09 16 4.09 20 0.549 0.250 0.489- 12 3.18 8 3.18 2 3.18 9 3.23 5 3.38 3 3.38 6 3.46 4 3.46 13 4.09 15 4.09 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 2 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . The point group associated with its full space group is C_1h. 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 2 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . The point group associated with its full space group is C_1h. Subroutine INISYM returns: Found 2 space group operations (whereof 1 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) 0.211137500 0.534707350 0.788841000 0.288862500 0.465292650 0.288841000 0.788862500 0.034707350 0.211159000 0.711137500 0.965292650 0.711159000 0.788862500 0.465292650 0.211159000 0.711137500 0.534707350 0.711159000 0.211137500 0.965292650 0.788841000 0.288862500 0.034707350 0.288841000 0.993276940 0.250000000 0.565064560 0.506723060 0.750000000 0.065064560 0.006723060 0.750000000 0.434935440 0.493276940 0.250000000 0.934935440 0.000000000 0.000000000 0.500000000 0.500000000 0.000000000 0.000000000 0.000000000 0.500000000 0.500000000 0.500000000 0.500000000 0.000000000 0.051985470 0.250000000 0.011411640 0.450805530 0.750000000 0.511411640 0.950805530 0.750000000 0.988588360 0.549194470 0.250000000 0.488588360 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= 31114 dimension x,y,z NGX = 28 NGY = 40 NGZ = 28 dimension x,y,z NGXF= 56 NGYF= 80 NGZF= 56 support grid NGXF= 112 NGYF= 160 NGZF= 112 ions per type = 12 4 4 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 = No title POSCAR = No title 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 = 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 = 100; NELMIN= 2; NELMDL= 0 # of ELM steps EDIFF = 0.1E-06 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 = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 32.07 91.22137.33 Ionic Valenz ZVAL = 6.00 12.00 10.00 Atomic Wigner-Seitz radii RWIGS = 1.02 1.45 1.98 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-09 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 LIBXC = F Libxc 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 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 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 old parameters found on file WAVECAR: 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 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) 0.21113750 0.53470735 0.78884100 0.28886250 0.46529265 0.28884100 0.78886250 0.03470735 0.21115900 0.71113750 0.96529265 0.71115900 0.78886250 0.46529265 0.21115900 0.71113750 0.53470735 0.71115900 0.21113750 0.96529265 0.78884100 0.28886250 0.03470735 0.28884100 0.99327694 0.25000000 0.56506456 0.50672306 0.75000000 0.06506456 0.00672306 0.75000000 0.43493544 0.49327694 0.25000000 0.93493544 0.00000000 0.00000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.50000000 0.00000000 0.05198547 0.25000000 0.01141164 0.45080553 0.75000000 0.51141164 0.95080553 0.75000000 0.98858836 0.54919447 0.25000000 0.48858836 position of ions in cartesian coordinates (Angst): 1.51316777 5.36918811 5.56778639 2.07020272 4.67217023 2.03869346 5.65357321 0.34850894 1.49039947 5.09653826 9.69284940 5.01949240 5.65357321 4.67217023 1.49039947 5.09653826 5.36918811 5.01949240 1.51316777 9.69284940 5.56778639 2.07020272 0.34850894 2.03869346 7.11855855 2.51033959 3.98833069 3.63155292 7.53101875 0.45923776 0.04818243 7.53101875 3.06985517 3.53518806 2.51033959 6.59894810 0.00000000 0.00000000 3.52909293 3.58337049 0.00000000 0.00000000 0.00000000 5.02067917 3.52909293 3.58337049 5.02067917 0.00000000 0.37256640 2.51033959 0.08054548 3.23080647 7.53101875 3.60963841 6.81417696 7.53101875 6.97764038 3.93593451 2.51033959 3.44854745 -------------------------------------------------------------------------------------------------------- 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 37112. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3110. kBytes fftplans : 801. kBytes grid : 1580. kBytes one-center: 311. kBytes wavefun : 1310. 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 charge density for first step will be calculated from the start-wavefunctions -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1532 Maximum index for augmentation-charges 1162 (set IRDMAX) -------------------------------------------------------------------------------------------------------- initial charge from wavefunction 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 : 2048 total energy-change (2. order) :-0.1276537E+03 (-0.1383547E+00) number of electron 160.0000007 magnetization augmentation part -15.3804061 magnetization Broyden mixing: rms(total) = 0.14064E+00 rms(broyden)= 0.14062E+00 rms(prec ) = 0.23327E+00 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 565.26313503 Ewald energy TEWEN = -9039.93428525 -Hartree energ DENC = -2114.71111298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.99080869 PAW double counting = 16079.76129421 -15970.57980847 entropy T*S EENTRO = 0.03541491 eigenvalues EBANDS = -1358.07465572 atomic energy EATOM = 11261.59548672 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -127.65372285 eV energy without entropy = -127.68913776 energy(sigma->0) = -127.66552782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1271489E+00 (-0.1920571E-01) number of electron 160.0000007 magnetization augmentation part -15.3835837 magnetization Broyden mixing: rms(total) = 0.55189E-01 rms(broyden)= 0.55187E-01 rms(prec ) = 0.91395E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3320 1.3320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 565.26313503 Ewald energy TEWEN = -9039.93428525 -Hartree energ DENC = -2115.06282278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.98748227 PAW double counting = 16082.03036697 -15972.83119706 entropy T*S EENTRO = 0.03513988 eigenvalues EBANDS = -1357.60987970 atomic energy EATOM = 11261.59548672 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -127.52657391 eV energy without entropy = -127.56171379 energy(sigma->0) = -127.53828720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.2097507E-01 (-0.7745602E-02) number of electron 160.0000007 magnetization augmentation part -15.3822314 magnetization Broyden mixing: rms(total) = 0.16962E-01 rms(broyden)= 0.16952E-01 rms(prec ) = 0.20982E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3101 1.3101 1.3101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 565.26313503 Ewald energy TEWEN = -9039.93428525 -Hartree energ DENC = -2115.20614006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.99017961 PAW double counting = 16079.42357153 -15970.24251616 entropy T*S EENTRO = 0.03489103 eigenvalues EBANDS = -1357.42992131 atomic energy EATOM = 11261.59548672 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -127.50559884 eV energy without entropy = -127.54048988 energy(sigma->0) = -127.51722919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2966687E-04 (-0.4352799E-03) number of electron 160.0000007 magnetization augmentation part -15.3824148 magnetization Broyden mixing: rms(total) = 0.85522E-02 rms(broyden)= 0.85487E-02 rms(prec ) = 0.11158E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3132 1.4059 1.2668 1.2668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 565.26313503 Ewald energy TEWEN = -9039.93428525 -Hartree energ DENC = -2115.26839133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.99249865 PAW double counting = 16078.81504790 -15969.62771216 entropy T*S EENTRO = 0.03493090 eigenvalues EBANDS = -1357.37627964 atomic energy EATOM = 11261.59548672 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -127.50556917 eV energy without entropy = -127.54050007 energy(sigma->0) = -127.51721281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.9849940E-04 (-0.3988277E-04) number of electron 160.0000007 magnetization augmentation part -15.3822289 magnetization Broyden mixing: rms(total) = 0.62257E-02 rms(broyden)= 0.62241E-02 rms(prec ) = 0.70972E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2336 1.5731 1.5731 1.2163 0.5719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 565.26313503 Ewald energy TEWEN = -9039.93428525 -Hartree energ DENC = -2115.28915588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.99388545 PAW double counting = 16078.35030822 -15969.16462811 entropy T*S EENTRO = 0.03490514 eigenvalues EBANDS = -1357.35512200 atomic energy EATOM = 11261.59548672 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -127.50547068 eV energy without entropy = -127.54037582 energy(sigma->0) = -127.51710572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.8214432E-05 (-0.4236232E-05) number of electron 160.0000007 magnetization augmentation part -15.3822395 magnetization Broyden mixing: rms(total) = 0.47038E-02 rms(broyden)= 0.47020E-02 rms(prec ) = 0.50270E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4596 2.0240 2.0240 0.9598 1.1451 1.1451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 565.26313503 Ewald energy TEWEN = -9039.93428525 -Hartree energ DENC = -2115.30705834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.99482609 PAW double counting = 16077.82128316 -15968.63533282 entropy T*S EENTRO = 0.03489410 eigenvalues EBANDS = -1357.33841116 atomic energy EATOM = 11261.59548672 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -127.50546246 eV energy without entropy = -127.54035656 energy(sigma->0) = -127.51709383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.4303325E-05 (-0.2202256E-05) number of electron 160.0000007 magnetization augmentation part -15.3822221 magnetization Broyden mixing: rms(total) = 0.12424E-02 rms(broyden)= 0.12355E-02 rms(prec ) = 0.13644E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4654 2.6597 1.6579 1.3149 1.3149 1.0296 0.8154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 565.26313503 Ewald energy TEWEN = -9039.93428525 -Hartree energ DENC = -2115.32135851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.99565242 PAW double counting = 16077.49290654 -15968.30639008 entropy T*S EENTRO = 0.03489150 eigenvalues EBANDS = -1357.32550513 atomic energy EATOM = 11261.59548672 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -127.50546676 eV energy without entropy = -127.54035826 energy(sigma->0) = -127.51709726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.8623829E-07 (-0.5151102E-06) number of electron 160.0000007 magnetization augmentation part -15.3822000 magnetization Broyden mixing: rms(total) = 0.57159E-03 rms(broyden)= 0.55625E-03 rms(prec ) = 0.58600E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3149 2.6912 1.6673 1.3185 1.3185 1.0186 0.7802 0.4098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 565.26313503 Ewald energy TEWEN = -9039.93428525 -Hartree energ DENC = -2115.32173013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.99573925 PAW double counting = 16077.46615255 -15968.28005410 entropy T*S EENTRO = 0.03488801 eigenvalues EBANDS = -1357.32479893 atomic energy EATOM = 11261.59548672 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -127.50546685 eV energy without entropy = -127.54035486 energy(sigma->0) = -127.51709619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.1556582E-06 (-0.3430922E-07) number of electron 160.0000007 magnetization augmentation part -15.3822010 magnetization Broyden mixing: rms(total) = 0.33077E-03 rms(broyden)= 0.30358E-03 rms(prec ) = 0.32929E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 2.5416 1.8493 1.5802 1.5802 1.0910 1.0910 0.8636 0.8636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 565.26313503 Ewald energy TEWEN = -9039.93428525 -Hartree energ DENC = -2115.32202201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.99575572 PAW double counting = 16077.42441467 -15968.23835287 entropy T*S EENTRO = 0.03488756 eigenvalues EBANDS = -1357.32448658 atomic energy EATOM = 11261.59548672 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -127.50546701 eV energy without entropy = -127.54035457 energy(sigma->0) = -127.51709619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1236622E-06 (-0.1290187E-07) number of electron 160.0000007 magnetization augmentation part -15.3822033 magnetization Broyden mixing: rms(total) = 0.20685E-03 rms(broyden)= 0.15982E-03 rms(prec ) = 0.17232E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4750 2.6694 2.6694 1.5807 1.3471 1.3471 1.0012 1.0012 0.8297 0.8297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 565.26313503 Ewald energy TEWEN = -9039.93428525 -Hartree energ DENC = -2115.32220572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.99576348 PAW double counting = 16077.34432613 -15968.15832047 entropy T*S EENTRO = 0.03488721 eigenvalues EBANDS = -1357.32425426 atomic energy EATOM = 11261.59548672 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -127.50546713 eV energy without entropy = -127.54035434 energy(sigma->0) = -127.51709620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.5135007E-07 (-0.7131205E-08) number of electron 160.0000007 magnetization augmentation part -15.3822033 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 565.26313503 Ewald energy TEWEN = -9039.93428525 -Hartree energ DENC = -2115.32228302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.99578106 PAW double counting = 16077.30261357 -15968.11668704 entropy T*S EENTRO = 0.03488716 eigenvalues EBANDS = -1357.32411542 atomic energy EATOM = 11261.59548672 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -127.50546718 eV energy without entropy = 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-.141E+02 0.886E-12 0.302E+02 0.142E+02 -.266E-14 -.304E+02 -.425E-01 0.000E+00 0.247E+00 -.125E-04 -.365E-13 0.143E-04 0.409E+00 -.869E-01 0.171E-02 -.428E+00 0.927E-01 -.876E-02 0.559E-02 -.124E-02 0.194E-02 -.101E-03 0.675E-04 -.373E-05 -.967E+00 0.271E+00 0.106E-01 0.990E+00 -.282E+00 -.868E-02 -.400E-02 0.191E-02 -.687E-03 0.334E-04 0.617E-04 0.792E-05 0.409E+00 0.869E-01 0.171E-02 -.428E+00 -.927E-01 -.876E-02 0.559E-02 0.124E-02 0.194E-02 -.101E-03 -.675E-04 -.373E-05 -.967E+00 -.271E+00 0.106E-01 0.990E+00 0.282E+00 -.868E-02 -.400E-02 -.191E-02 -.687E-03 0.334E-04 -.617E-04 0.792E-05 0.350E+02 0.685E-13 0.127E+02 -.346E+02 -.196E-14 -.126E+02 -.447E+00 0.000E+00 -.805E-01 -.570E-04 -.519E-14 -.930E-04 -.316E+02 0.315E-12 0.130E+02 0.313E+02 0.271E-14 -.129E+02 0.368E+00 0.000E+00 -.977E-01 0.580E-04 -.124E-13 -.262E-04 -.314E+02 0.126E-11 -.130E+02 0.310E+02 0.174E-13 0.129E+02 0.377E+00 0.000E+00 0.952E-01 -.632E-04 0.108E-13 -.111E-04 0.309E+02 0.124E-11 -.130E+02 -.305E+02 -.324E-13 0.129E+02 -.379E+00 0.000E+00 0.998E-01 0.155E-03 0.275E-13 0.480E-05 ----------------------------------------------------------------------------------------------- 0.800E-02 0.851E-11 -.146E-02 -.355E-14 0.260E-13 0.231E-13 -.795E-02 0.000E+00 0.198E-02 -.154E-03 0.232E-12 -.477E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.51317 5.36919 5.56779 -0.003584 -0.001186 -0.003022 2.07020 4.67217 2.03869 0.011838 0.002009 -0.004457 5.65357 0.34851 1.49040 0.014781 0.009290 -0.000835 5.09654 9.69285 5.01949 -0.008771 -0.001107 0.005356 5.65357 4.67217 1.49040 0.014781 -0.009290 -0.000835 5.09654 5.36919 5.01949 -0.008771 0.001107 0.005356 1.51317 9.69285 5.56779 -0.003584 0.001186 -0.003022 2.07020 0.34851 2.03869 0.011838 -0.002009 -0.004457 7.11856 2.51034 3.98833 0.005627 0.000000 0.004135 3.63155 7.53102 0.45924 -0.005208 0.000000 0.000074 0.04818 7.53102 3.06986 -0.000409 0.000000 0.000704 3.53519 2.51034 6.59895 0.016640 0.000000 -0.004059 0.00000 0.00000 3.52909 -0.012765 0.004660 -0.005136 3.58337 0.00000 0.00000 0.019249 -0.009330 0.001178 0.00000 5.02068 3.52909 -0.012765 -0.004660 -0.005136 3.58337 5.02068 0.00000 0.019249 0.009330 0.001178 0.37257 2.51034 0.08055 -0.046651 0.000000 0.013261 3.23081 7.53102 3.60964 -0.016005 0.000000 0.000673 6.81418 7.53102 6.97764 -0.022070 0.000000 0.000585 3.93593 2.51034 3.44855 0.026582 0.000000 -0.001540 ----------------------------------------------------------------------------------- total drift: -0.000102 0.000000 0.000477 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -127.5054671810 eV energy without entropy= -127.5403543430 energy(sigma->0) = -127.51709623 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 10.5 % volume of typ 2: 10.1 % volume of typ 3: 25.6 % total charge # of ion s p d tot ------------------------------------------ 1 1.153 2.115 0.010 3.278 2 1.152 2.116 0.010 3.278 3 1.153 2.115 0.010 3.277 4 1.153 2.115 0.010 3.278 5 1.153 2.115 0.010 3.277 6 1.153 2.115 0.010 3.278 7 1.153 2.115 0.010 3.278 8 1.152 2.116 0.010 3.278 9 1.154 2.116 0.011 3.281 10 1.154 2.116 0.011 3.282 11 1.154 2.116 0.011 3.282 12 1.154 2.117 0.011 3.282 13 2.095 5.992 1.430 9.517 14 2.095 5.992 1.430 9.517 15 2.095 5.992 1.430 9.517 16 2.095 5.992 1.430 9.517 17 2.018 5.843 0.481 8.342 18 2.018 5.843 0.479 8.339 19 2.017 5.843 0.479 8.339 20 2.017 5.843 0.479 8.339 -------------------------------------------------- tot 30.29 72.73 7.76 110.78 total amount of memory used by VASP MPI-rank0 37112. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3110. kBytes fftplans : 801. kBytes grid : 1580. kBytes one-center: 311. kBytes wavefun : 1310. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 17.268 User time (sec): 16.678 System time (sec): 0.590 Elapsed time (sec): 21.089 Maximum memory used (kb): 78672. Average memory used (kb): N/A Minor page faults: 8275 Major page faults: 69 Voluntary context switches: 67846