vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.12.03 17:13:39 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = test-36 PREC = Normal ENCUT = 249.844 IBRION = 2 NSW = 100 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.34 NPAR = 32 POTCAR: PAW_PBE Ag 02Apr2005 ----------------------------------------------------------------------------- | | | 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 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 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Ag 02Apr2005 : energy of atom 1 EATOM=-1037.2675 kinetic energy error for atom= 0.0689 (will be added to EATOM!!) POSCAR: test-36 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 0.000 0.000 0.000- 2 2.88 3 2.88 4 2.88 6 2.88 7 2.88 10 2.88 12 2.88 14 2.88 19 2.88 20 2.88 23 2.88 28 2.88 2 0.000 0.250 0.250- 1 2.88 3 2.88 4 2.88 5 2.88 8 2.88 9 2.88 11 2.88 13 2.88 19 2.88 20 2.88 24 2.88 27 2.88 3 0.250 0.000 0.250- 1 2.88 2 2.88 4 2.88 5 2.88 8 2.88 10 2.88 12 2.88 16 2.88 17 2.88 18 2.88 21 2.88 26 2.88 4 0.250 0.250 0.000- 1 2.88 2 2.88 3 2.88 6 2.88 7 2.88 9 2.88 11 2.88 15 2.88 17 2.88 18 2.88 22 2.88 25 2.88 5 0.000 0.000 0.500- 2 2.88 3 2.88 6 2.88 7 2.88 8 2.88 10 2.88 14 2.88 16 2.88 19 2.88 23 2.88 24 2.88 32 2.88 6 0.000 0.250 0.750- 1 2.88 4 2.88 5 2.88 7 2.88 8 2.88 9 2.88 13 2.88 15 2.88 20 2.88 23 2.88 24 2.88 31 2.88 7 0.250 0.000 0.750- 1 2.88 4 2.88 5 2.88 6 2.88 8 2.88 12 2.88 14 2.88 16 2.88 17 2.88 21 2.88 22 2.88 30 2.88 8 0.250 0.250 0.500- 2 2.88 3 2.88 5 2.88 6 2.88 7 2.88 11 2.88 13 2.88 15 2.88 18 2.88 21 2.88 22 2.88 29 2.88 9 0.000 0.500 0.000- 2 2.88 4 2.88 6 2.88 10 2.88 11 2.88 12 2.88 14 2.88 15 2.88 20 2.88 27 2.88 28 2.88 31 2.88 10 0.000 0.750 0.250- 1 2.88 3 2.88 5 2.88 9 2.88 11 2.88 12 2.88 13 2.88 16 2.88 19 2.88 27 2.88 28 2.88 32 2.88 11 0.250 0.500 0.250- 2 2.88 4 2.88 8 2.88 9 2.88 10 2.88 12 2.88 13 2.88 16 2.88 18 2.88 25 2.88 26 2.88 29 2.88 12 0.250 0.750 0.000- 1 2.88 3 2.88 7 2.88 9 2.88 10 2.88 11 2.88 14 2.88 15 2.88 17 2.88 25 2.88 26 2.88 30 2.88 13 0.000 0.500 0.500- 2 2.88 6 2.88 8 2.88 10 2.88 11 2.88 14 2.88 15 2.88 16 2.88 24 2.88 27 2.88 31 2.88 32 2.88 14 0.000 0.750 0.750- 1 2.88 5 2.88 7 2.88 9 2.88 12 2.88 13 2.88 15 2.88 16 2.88 23 2.88 28 2.88 31 2.88 32 2.88 15 0.250 0.500 0.750- 4 2.88 6 2.88 8 2.88 9 2.88 12 2.88 13 2.88 14 2.88 16 2.88 22 2.88 25 2.88 29 2.88 30 2.88 16 0.250 0.750 0.500- 3 2.88 5 2.88 7 2.88 10 2.88 11 2.88 13 2.88 14 2.88 15 2.88 21 2.88 26 2.88 29 2.88 30 2.88 17 0.500 0.000 0.000- 3 2.88 4 2.88 7 2.88 12 2.88 18 2.88 19 2.88 20 2.88 22 2.88 23 2.88 26 2.88 28 2.88 30 2.88 18 0.500 0.250 0.250- 3 2.88 4 2.88 8 2.88 11 2.88 17 2.88 19 2.88 20 2.88 21 2.88 24 2.88 25 2.88 27 2.88 29 2.88 19 0.750 0.000 0.250- 1 2.88 2 2.88 5 2.88 10 2.88 17 2.88 18 2.88 20 2.88 21 2.88 24 2.88 26 2.88 28 2.88 32 2.88 20 0.750 0.250 0.000- 1 2.88 2 2.88 6 2.88 9 2.88 17 2.88 18 2.88 19 2.88 22 2.88 23 2.88 25 2.88 27 2.88 31 2.88 21 0.500 0.000 0.500- 3 2.88 7 2.88 8 2.88 16 2.88 18 2.88 19 2.88 22 2.88 23 2.88 24 2.88 26 2.88 30 2.88 32 2.88 22 0.500 0.250 0.750- 4 2.88 7 2.88 8 2.88 15 2.88 17 2.88 20 2.88 21 2.88 23 2.88 24 2.88 25 2.88 29 2.88 31 2.88 23 0.750 0.000 0.750- 1 2.88 5 2.88 6 2.88 14 2.88 17 2.88 20 2.88 21 2.88 22 2.88 24 2.88 28 2.88 30 2.88 32 2.88 24 0.750 0.250 0.500- 2 2.88 5 2.88 6 2.88 13 2.88 18 2.88 19 2.88 21 2.88 22 2.88 23 2.88 27 2.88 29 2.88 31 2.88 25 0.500 0.500 0.000- 4 2.88 11 2.88 12 2.88 15 2.88 18 2.88 20 2.88 22 2.88 26 2.88 27 2.88 28 2.88 30 2.88 31 2.88 26 0.500 0.750 0.250- 3 2.88 11 2.88 12 2.88 16 2.88 17 2.88 19 2.88 21 2.88 25 2.88 27 2.88 28 2.88 29 2.88 32 2.88 27 0.750 0.500 0.250- 2 2.88 9 2.88 10 2.88 13 2.88 18 2.88 20 2.88 24 2.88 25 2.88 26 2.88 28 2.88 29 2.88 32 2.88 28 0.750 0.750 0.000- 1 2.88 9 2.88 10 2.88 14 2.88 17 2.88 19 2.88 23 2.88 25 2.88 26 2.88 27 2.88 30 2.88 31 2.88 29 0.500 0.500 0.500- 8 2.88 11 2.88 15 2.88 16 2.88 18 2.88 22 2.88 24 2.88 26 2.88 27 2.88 30 2.88 31 2.88 32 2.88 30 0.500 0.750 0.750- 7 2.88 12 2.88 15 2.88 16 2.88 17 2.88 21 2.88 23 2.88 25 2.88 28 2.88 29 2.88 31 2.88 32 2.88 31 0.750 0.500 0.750- 6 2.88 9 2.88 13 2.88 14 2.88 20 2.88 22 2.88 24 2.88 25 2.88 28 2.88 29 2.88 30 2.88 32 2.88 32 0.750 0.750 0.500- 5 2.88 10 2.88 13 2.88 14 2.88 19 2.88 21 2.88 23 2.88 26 2.88 27 2.88 29 2.88 30 2.88 31 2.88 LATTYP: Found a simple cubic cell. ALAT = 8.1420002000 Lattice vectors: A1 = ( 8.1420002000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 8.1420002000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 8.1420002000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a face centered cubic cell. ALAT = 4.0710001000 Lattice vectors: A1 = ( 2.0355000500, -2.0355000500, 0.0000000000) A2 = ( 2.0355000500, 0.0000000000, 2.0355000500) A3 = ( 0.0000000000, -2.0355000500, 2.0355000500) 32 primitive cells build up your supercell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry O_h . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a face centered cubic cell. ALAT = 4.0710001000 Lattice vectors: A1 = ( 2.0355000500, -2.0355000500, 0.0000000000) A2 = ( 2.0355000500, 0.0000000000, 2.0355000500) A3 = ( 0.0000000000, -2.0355000500, 2.0355000500) 32 primitive cells build up your supercell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry O_h . Subroutine INISYM returns: Found 48 space group operations (whereof 48 operations are pure point group operations), and found 32 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 16.8672 direct lattice vectors reciprocal lattice vectors 2.035500050 -2.035500050 0.000000000 0.245639886 -0.245639886 -0.245639886 2.035500050 0.000000000 2.035500050 0.245639886 0.245639886 0.245639886 0.000000000 -2.035500050 2.035500050 -0.245639886 -0.245639886 0.245639886 length of vectors 2.878631777 2.878631777 2.878631777 0.425460763 0.425460763 0.425460763 position of ions in fractional coordinates (direct lattice) 0.000000000 0.000000000 0.000000000 ion indices of the primitive-cell ions primitive index ion index 1 1 ---------------------------------------------------------------------------------------- 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) 0.061409971 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.061409971 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.061409971 0.000000000 0.000000000 0.500000000 Length of vectors 0.061409971 0.061409971 0.061409971 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 0.500000 0.000000 0.000000 3.000000 0.500000 0.500000 0.000000 3.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.061410 0.000000 0.000000 3.000000 0.061410 0.061410 0.000000 3.000000 0.061410 0.061410 0.061410 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 224 number of dos NEDOS = 301 number of ions NIONS = 32 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 32768 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 3184 dimension x,y,z NGX = 32 NGY = 32 NGZ = 32 dimension x,y,z NGXF= 64 NGYF= 64 NGZF= 64 support grid NGXF= 64 NGYF= 64 NGZF= 64 ions per type = 32 NGX,Y,Z is equivalent to a cutoff of 6.53, 6.53, 6.53 a.u. NGXF,Y,Z is equivalent to a cutoff of 13.07, 13.07, 13.07 a.u. SYSTEM = test-36 POSCAR = test-36 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 = 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 = 249.8 eV 18.36 Ry 4.29 a.u. 10.49 10.49 10.49*2*pi/ulx,y,z ENINI = 249.8 initial cutoff ENAUG = 412.5 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # 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 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 100 number of steps for IOM NBLOCK = 1; KBLOCK = 100 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.151E-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 = 107.87 Ionic Valenz ZVAL = 11.00 Atomic Wigner-Seitz radii RWIGS = 1.34 virtual crystal weights VCA = 1.00 NELECT = 352.0000 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 = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.11E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 16.87 113.83 Fermi-wavevector in a.u.,A,eV,Ry = 1.419683 2.682811 27.422527 2.015499 Thomas-Fermi vector in A = 2.540677 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 -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions 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 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 249.84 volume of cell : 539.75 direct lattice vectors reciprocal lattice vectors 8.142000200 0.000000000 0.000000000 0.122819943 0.000000000 0.000000000 0.000000000 8.142000200 0.000000000 0.000000000 0.122819943 0.000000000 0.000000000 0.000000000 8.142000200 0.000000000 0.000000000 0.122819943 length of vectors 8.142000200 8.142000200 8.142000200 0.122819943 0.122819943 0.122819943 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.06140997 0.00000000 0.00000000 0.375 0.06140997 0.06140997 0.00000000 0.375 0.06140997 0.06140997 0.06140997 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 0.375 0.50000000 0.50000000 0.00000000 0.375 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.00000000 0.00000000 0.00000000 0.00000000 0.25000000 0.25000000 0.25000000 0.00000000 0.25000000 0.25000000 0.25000000 0.00000000 0.00000000 0.00000000 0.50000000 0.00000000 0.25000000 0.75000000 0.25000000 0.00000000 0.75000000 0.25000000 0.25000000 0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.75000000 0.25000000 0.25000000 0.50000000 0.25000000 0.25000000 0.75000000 0.00000000 0.00000000 0.50000000 0.50000000 0.00000000 0.75000000 0.75000000 0.25000000 0.50000000 0.75000000 0.25000000 0.75000000 0.50000000 0.50000000 0.00000000 0.00000000 0.50000000 0.25000000 0.25000000 0.75000000 0.00000000 0.25000000 0.75000000 0.25000000 0.00000000 0.50000000 0.00000000 0.50000000 0.50000000 0.25000000 0.75000000 0.75000000 0.00000000 0.75000000 0.75000000 0.25000000 0.50000000 0.50000000 0.50000000 0.00000000 0.50000000 0.75000000 0.25000000 0.75000000 0.50000000 0.25000000 0.75000000 0.75000000 0.00000000 0.50000000 0.50000000 0.50000000 0.50000000 0.75000000 0.75000000 0.75000000 0.50000000 0.75000000 0.75000000 0.75000000 0.50000000 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 0.00000000 0.00000000 2.03550005 2.03550005 2.03550005 0.00000000 2.03550005 2.03550005 2.03550005 0.00000000 0.00000000 0.00000000 4.07100010 0.00000000 2.03550005 6.10650015 2.03550005 0.00000000 6.10650015 2.03550005 2.03550005 4.07100010 0.00000000 4.07100010 0.00000000 0.00000000 6.10650015 2.03550005 2.03550005 4.07100010 2.03550005 2.03550005 6.10650015 0.00000000 0.00000000 4.07100010 4.07100010 0.00000000 6.10650015 6.10650015 2.03550005 4.07100010 6.10650015 2.03550005 6.10650015 4.07100010 4.07100010 0.00000000 0.00000000 4.07100010 2.03550005 2.03550005 6.10650015 0.00000000 2.03550005 6.10650015 2.03550005 0.00000000 4.07100010 0.00000000 4.07100010 4.07100010 2.03550005 6.10650015 6.10650015 0.00000000 6.10650015 6.10650015 2.03550005 4.07100010 4.07100010 4.07100010 0.00000000 4.07100010 6.10650015 2.03550005 6.10650015 4.07100010 2.03550005 6.10650015 6.10650015 0.00000000 4.07100010 4.07100010 4.07100010 4.07100010 6.10650015 6.10650015 6.10650015 4.07100010 6.10650015 6.10650015 6.10650015 4.07100010 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 4945 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 4828 k-point 3 : 0.5000 0.5000 0.0000 plane waves: 4812 k-point 4 : 0.5000 0.5000 0.5000 plane waves: 4776 maximum and minimum number of plane-waves per node : 4945 4776 maximum number of plane-waves: 4945 maximum index in each direction: IXMAX= 10 IYMAX= 10 IZMAX= 10 IXMIN= -10 IYMIN= -10 IZMIN= -10 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 42 to avoid them WARNING: aliasing errors must be expected set NGZ to 42 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 40528. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 5396. kBytes fftplans : 427. kBytes grid : 1728. kBytes one-center: 497. kBytes wavefun : 2480. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 21 NGY = 21 NGZ = 21 (NGX = 64 NGY = 64 NGZ = 64) gives a total of 9261 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 352.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 241 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.218 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1555213E+04 (-0.1180267E+05) number of electron 352.0000000 magnetization augmentation part 352.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1613.69261448 Ewald energy TEWEN = -31396.89059815 -Hartree energ DENC = -6426.29735077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -332.11770812 PAW double counting = 32110.78877845 -30635.17677538 entropy T*S EENTRO = 0.00901117 eigenvalues EBANDS = 3430.84920486 atomic energy EATOM = 33190.35616276 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1555.21333931 eV energy without entropy = 1555.20432814 energy(sigma->0) = 1555.21033559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1610937E+04 (-0.1540945E+04) number of electron 352.0000000 magnetization augmentation part 352.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1613.69261448 Ewald energy TEWEN = -31396.89059815 -Hartree energ DENC = -6426.29735077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -332.11770812 PAW double counting = 32110.78877845 -30635.17677538 entropy T*S EENTRO = 0.02075458 eigenvalues EBANDS = 1819.90004317 atomic energy EATOM = 33190.35616276 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -55.72407897 eV energy without entropy = -55.74483355 energy(sigma->0) = -55.73099716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3873520E+02 (-0.3849876E+02) number of electron 352.0000000 magnetization augmentation part 352.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1613.69261448 Ewald energy TEWEN = -31396.89059815 -Hartree energ DENC = -6426.29735077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -332.11770812 PAW double counting = 32110.78877845 -30635.17677538 entropy T*S EENTRO = 0.00392014 eigenvalues EBANDS = 1781.18168029 atomic energy EATOM = 33190.35616276 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.45927630 eV energy without entropy = -94.46319643 energy(sigma->0) = -94.46058301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1407085E+00 (-0.1406979E+00) number of electron 352.0000000 magnetization augmentation part 352.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1613.69261448 Ewald energy TEWEN = -31396.89059815 -Hartree energ DENC = -6426.29735077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -332.11770812 PAW double counting = 32110.78877845 -30635.17677538 entropy T*S EENTRO = 0.00395872 eigenvalues EBANDS = 1781.04093318 atomic energy EATOM = 33190.35616276 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.59998482 eV energy without entropy = -94.60394353 energy(sigma->0) = -94.60130439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1207498E-02 (-0.1207490E-02) number of electron 351.9993301 magnetization augmentation part 161.9430054 magnetization Broyden mixing: rms(total) = 0.29657E+01 rms(broyden)= 0.29655E+01 rms(prec ) = 0.35684E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1613.69261448 Ewald energy TEWEN = -31396.89059815 -Hartree energ DENC = -6426.29735077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -332.11770812 PAW double counting = 32110.78877845 -30635.17677538 entropy T*S EENTRO = 0.00395942 eigenvalues EBANDS = 1781.03972498 atomic energy EATOM = 33190.35616276 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.60119231 eV energy without entropy = -94.60515174 energy(sigma->0) = -94.60251212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.8035226E+01 (-0.2461665E+01) number of electron 351.9993126 magnetization augmentation part 167.1248217 magnetization Broyden mixing: rms(total) = 0.18395E+01 rms(broyden)= 0.18394E+01 rms(prec ) = 0.18737E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3788 1.3788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1613.69261448 Ewald energy TEWEN = -31396.89059815 -Hartree energ DENC = -6110.70260546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -343.47367395 PAW double counting = 33576.39224926 -32135.71460925 entropy T*S EENTRO = 0.10735861 eigenvalues EBANDS = 1519.66713530 atomic energy EATOM = 33190.35616276 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.56596639 eV energy without entropy = -86.67332500 energy(sigma->0) = -86.60175260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.3175289E+00 (-0.4695711E-01) number of electron 351.9993102 magnetization augmentation part 167.7736204 magnetization Broyden mixing: rms(total) = 0.97741E+00 rms(broyden)= 0.97740E+00 rms(prec ) = 0.98287E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8576 1.0935 2.6218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1613.69261448 Ewald energy TEWEN = -31396.89059815 -Hartree energ DENC = -6044.03145681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -345.94587502 PAW double counting = 34683.62046283 -33270.75836134 entropy T*S EENTRO = 0.11002542 eigenvalues EBANDS = 1483.59858830 atomic energy EATOM = 33190.35616276 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.24843752 eV energy without entropy = -86.35846295 energy(sigma->0) = -86.28511267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.8863668E-01 (-0.2430929E-02) number of electron 351.9993102 magnetization augmentation part 167.7488052 magnetization Broyden mixing: rms(total) = 0.56517E-01 rms(broyden)= 0.56515E-01 rms(prec ) = 0.56673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4982 2.5173 1.0922 0.8850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1613.69261448 Ewald energy TEWEN = -31396.89059815 -Hartree energ DENC = -6010.85138216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -347.23492231 PAW double counting = 35857.28313098 -34471.84866196 entropy T*S EENTRO = 0.11015090 eigenvalues EBANDS = 1479.22370461 atomic energy EATOM = 33190.35616276 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.15980084 eV energy without entropy = -86.26995174 energy(sigma->0) = -86.19651781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3437862E-04 (-0.3276688E-04) number of electron 351.9993102 magnetization augmentation part 167.7612094 magnetization Broyden mixing: rms(total) = 0.10227E-01 rms(broyden)= 0.10226E-01 rms(prec ) = 0.11451E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9098 0.9983 1.0743 3.0761 2.4906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1613.69261448 Ewald energy TEWEN = -31396.89059815 -Hartree energ DENC = -6011.99695731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -347.19429851 PAW double counting = 35825.22054057 -34438.22583617 entropy T*S EENTRO = 0.11018616 eigenvalues EBANDS = 1478.76835094 atomic energy EATOM = 33190.35616276 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.15983522 eV energy without entropy = -86.27002138 energy(sigma->0) = -86.19656394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2215451E-03 (-0.1012744E-04) number of electron 351.9993101 magnetization augmentation part 167.7643339 magnetization Broyden mixing: rms(total) = 0.16094E-02 rms(broyden)= 0.16090E-02 rms(prec ) = 0.16337E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6523 2.7193 2.5249 1.0800 0.9687 0.9687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1613.69261448 Ewald energy TEWEN = -31396.89059815 -Hartree energ DENC = -6012.04040004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -347.20277994 PAW double counting = 35886.08921062 -34498.50915552 entropy T*S EENTRO = 0.11018443 eigenvalues EBANDS = 1478.23470459 atomic energy EATOM = 33190.35616276 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.16005677 eV energy without entropy = -86.27024119 energy(sigma->0) = -86.19678491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.8335701E-05 (-0.1299161E-06) number of electron 351.9993101 magnetization augmentation part 167.7643339 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1613.69261448 Ewald energy TEWEN = -31396.89059815 -Hartree energ DENC = -6012.07387790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -347.20120325 PAW double counting = 35881.11804158 -34493.51742812 entropy T*S EENTRO = 0.11018523 eigenvalues EBANDS = 1478.24605493 atomic energy EATOM = 33190.35616276 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.16004843 eV energy without entropy = -86.27023366 energy(sigma->0) = -86.19677684 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1249 (the norm of the test 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-0.000000 2.03550 2.03550 0.00000 -0.000000 -0.000000 0.000000 0.00000 0.00000 4.07100 0.000000 0.000000 -0.000000 0.00000 2.03550 6.10650 0.000000 -0.000000 -0.000000 2.03550 0.00000 6.10650 -0.000000 0.000000 0.000000 2.03550 2.03550 4.07100 0.000000 -0.000000 -0.000000 0.00000 4.07100 0.00000 0.000000 0.000000 0.000000 0.00000 6.10650 2.03550 -0.000000 0.000000 0.000000 2.03550 4.07100 2.03550 0.000000 0.000000 -0.000000 2.03550 6.10650 0.00000 -0.000000 0.000000 0.000000 0.00000 4.07100 4.07100 0.000000 -0.000000 -0.000000 0.00000 6.10650 6.10650 0.000000 0.000000 0.000000 2.03550 4.07100 6.10650 -0.000000 -0.000000 -0.000000 2.03550 6.10650 4.07100 -0.000000 0.000000 -0.000000 4.07100 0.00000 0.00000 0.000000 -0.000000 0.000000 4.07100 2.03550 2.03550 0.000000 -0.000000 0.000000 6.10650 0.00000 2.03550 0.000000 0.000000 -0.000000 6.10650 2.03550 0.00000 0.000000 -0.000000 0.000000 4.07100 0.00000 4.07100 0.000000 -0.000000 -0.000000 4.07100 2.03550 6.10650 0.000000 -0.000000 0.000000 6.10650 0.00000 6.10650 0.000000 0.000000 0.000000 6.10650 2.03550 4.07100 -0.000000 -0.000000 0.000000 4.07100 4.07100 0.00000 -0.000000 -0.000000 0.000000 4.07100 6.10650 2.03550 -0.000000 0.000000 -0.000000 6.10650 4.07100 2.03550 -0.000000 -0.000000 0.000000 6.10650 6.10650 0.00000 -0.000000 0.000000 0.000000 4.07100 4.07100 4.07100 -0.000000 -0.000000 -0.000000 4.07100 6.10650 6.10650 -0.000000 0.000000 0.000000 6.10650 4.07100 6.10650 -0.000000 0.000000 -0.000000 6.10650 6.10650 4.07100 0.000000 0.000000 -0.000000 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -86.1600484323 eV energy without entropy= -86.2702336608 energy(sigma->0) = -86.19677684 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 59.8 % total charge # of ion s p d tot ------------------------------------------ 1 0.330 0.232 8.915 9.477 2 0.330 0.232 8.915 9.477 3 0.330 0.232 8.915 9.477 4 0.330 0.232 8.915 9.477 5 0.330 0.232 8.915 9.477 6 0.330 0.232 8.915 9.477 7 0.330 0.232 8.915 9.477 8 0.330 0.232 8.915 9.477 9 0.330 0.232 8.915 9.477 10 0.330 0.232 8.915 9.477 11 0.330 0.232 8.915 9.477 12 0.330 0.232 8.915 9.477 13 0.330 0.232 8.915 9.477 14 0.330 0.232 8.915 9.477 15 0.330 0.232 8.915 9.477 16 0.330 0.232 8.915 9.477 17 0.330 0.232 8.915 9.477 18 0.330 0.232 8.915 9.477 19 0.330 0.232 8.915 9.477 20 0.330 0.232 8.915 9.477 21 0.330 0.232 8.915 9.477 22 0.330 0.232 8.915 9.477 23 0.330 0.232 8.915 9.477 24 0.330 0.232 8.915 9.477 25 0.330 0.232 8.915 9.477 26 0.330 0.232 8.915 9.477 27 0.330 0.232 8.915 9.477 28 0.330 0.232 8.915 9.477 29 0.330 0.232 8.915 9.477 30 0.330 0.232 8.915 9.477 31 0.330 0.232 8.915 9.477 32 0.330 0.232 8.915 9.477 -------------------------------------------------- tot 10.57 7.41 285.27 303.25 total amount of memory used by VASP MPI-rank0 40528. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 5396. kBytes fftplans : 427. kBytes grid : 1728. kBytes one-center: 497. kBytes wavefun : 2480. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 17.559 User time (sec): 17.169 System time (sec): 0.390 Elapsed time (sec): 19.324 Maximum memory used (kb): 81204. Average memory used (kb): N/A Minor page faults: 30443 Major page faults: 149 Voluntary context switches: 726