vasp.6.4.3 19Mar24 (build May 12 2024 01:18:22) complex MD_VERSION_INFO: Compiled 2024-05-11T23:28:39-UTC in mrdevlin:/home/medea/data/ build/svnuser/vasp6.4.3/202405112235/x86_64/src/src/build/std from git 20240511 2235 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.12 17:00:03 running 64 mpi-ranks, on 1 nodes distrk: each k-point on 64 cores, 1 groups distr: one band on NCORE= 1 cores, 64 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = (Cs2AgInCl6)4 (Fm-3m) ~ META-GGA PREC = Accurate ENCUT = 500.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 1000 METAGGA = MBJ LASPH = .TRUE. LMIXTAU = .TRUE. ALGO = Damped TIME = 0.4 ISPIN = 2 INIWAV = 1 ISTART = 0 NBANDS = 75 ICHARG = 2 LWAVE = .FALSE. LCHARG = .TRUE. ADDGRID = .FALSE. LELF = .TRUE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 2.35 1.44 1.34 0.99 NPAR = 64 POTCAR: PAW_PBE Cs_sv 08Apr2002 POTCAR: PAW_PBE In_d 06Sep2000 POTCAR: PAW_PBE Ag 02Apr2005 POTCAR: PAW_PBE Cl 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 !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | 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 Cs_sv 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE In_d 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE Ag 02Apr2005 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE Cl 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You enforced a specific xc type in the INCAR file but a different | | type was found in the POTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- PAW_PBE Cs_sv 08Apr2002 : energy of atom 1 EATOM= -555.6835 kinetic energy error for atom= 0.0019 (will be added to EATOM!!) PAW_PBE In_d 06Sep2000 : energy of atom 2 EATOM=-1576.8302 kinetic energy error for atom= 0.0036 (will be added to EATOM!!) PAW_PBE Ag 02Apr2005 : energy of atom 3 EATOM=-1037.2675 kinetic energy error for atom= 0.0052 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0030 (will be added to EATOM!!) POSCAR: (Cs2AgInCl6)4 (Fm-3m) ~ META-GGA positions in direct lattice No initial velocities read in exchange-correlation table for MBJ RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.250 0.250 0.250- 5 3.67 8 3.67 10 3.67 6 3.67 8 3.67 9 3.67 6 3.67 7 3.67 10 3.67 5 3.67 7 3.67 9 3.67 3 4.49 3 4.49 3 4.49 3 4.49 2 0.750 0.750 0.750- 6 3.67 8 3.67 10 3.67 5 3.67 8 3.67 9 3.67 5 3.67 7 3.67 10 3.67 6 3.67 7 3.67 9 3.67 3 4.49 3 4.49 3 4.49 3 4.49 3 0.000 0.000 0.000- 5 2.53 6 2.53 7 2.53 8 2.53 9 2.53 10 2.53 2 4.49 2 4.49 1 4.49 2 4.49 2 4.49 1 4.49 1 4.49 1 4.49 4 0.500 0.500 0.500- 5 2.66 6 2.66 7 2.66 8 2.66 9 2.66 10 2.66 5 0.756 0.244 0.244- 3 2.53 4 2.66 1 3.67 2 3.67 2 3.67 1 3.67 6 0.244 0.756 0.756- 3 2.53 4 2.66 2 3.67 2 3.67 1 3.67 1 3.67 7 0.244 0.244 0.756- 3 2.53 4 2.66 1 3.67 2 3.67 2 3.67 1 3.67 8 0.756 0.756 0.244- 3 2.53 4 2.66 2 3.67 2 3.67 1 3.67 1 3.67 9 0.244 0.756 0.244- 3 2.53 4 2.66 1 3.67 2 3.67 2 3.67 1 3.67 10 0.756 0.244 0.756- 3 2.53 4 2.66 2 3.67 2 3.67 1 3.67 1 3.67 LATTYP: Found a face centered cubic cell. ALAT = 10.3745882400 Lattice vectors: A1 = ( 0.0000000000, 5.1872941200, 5.1872941200) A2 = ( 5.1872941200, 0.0000000000, 5.1872941200) A3 = ( 5.1872941200, 5.1872941200, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a face centered cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry O_h . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a face centered cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry O_h . 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 face centered cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The overall configuration has the point symmetry O_h . Subroutine INISYM returns: Found 48 space group operations (whereof 48 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 279.1596 direct lattice vectors reciprocal lattice vectors 0.000000000 5.187294120 5.187294120 -0.096389368 0.096389368 0.096389368 5.187294120 0.000000000 5.187294120 0.096389368 -0.096389368 0.096389368 5.187294120 5.187294120 0.000000000 0.096389368 0.096389368 -0.096389368 length of vectors 7.335941697 7.335941697 7.335941697 0.166951282 0.166951282 0.166951282 position of ions in fractional coordinates (direct lattice) 0.250000000 0.250000000 0.250000000 0.750000000 0.750000000 0.750000000 0.000000000 0.000000000 0.000000000 0.500000000 0.500000000 0.500000000 0.756115400 0.243884600 0.243884600 0.243884600 0.756115400 0.756115400 0.243884600 0.243884600 0.756115400 0.756115400 0.756115400 0.243884600 0.243884600 0.756115400 0.243884600 0.756115400 0.243884600 0.756115400 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 6 6 6 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) -0.016064895 0.016064895 0.016064895 0.166666667 0.000000000 0.000000000 0.016064895 -0.016064895 0.016064895 0.000000000 0.166666667 0.000000000 0.016064895 0.016064895 -0.016064895 0.000000000 0.000000000 0.166666667 Length of vectors 0.027825214 0.027825214 0.027825214 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 16 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.166667 0.000000 0.000000 8.000000 0.333333 0.000000 0.000000 8.000000 0.500000 0.000000 0.000000 4.000000 0.166667 0.166667 0.000000 6.000000 0.333333 0.166667 0.000000 24.000000 0.500000 0.166667 0.000000 24.000000 -0.333333 0.166667 0.000000 24.000000 -0.166667 0.166667 0.000000 12.000000 0.333333 0.333333 0.000000 6.000000 0.500000 0.333333 0.000000 24.000000 -0.333333 0.333333 0.000000 12.000000 0.500000 0.500000 0.000000 3.000000 0.500000 0.333333 0.166667 24.000000 -0.333333 0.333333 0.166667 24.000000 -0.333333 0.500000 0.166667 12.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -0.016065 0.016065 0.016065 8.000000 -0.032130 0.032130 0.032130 8.000000 -0.048195 0.048195 0.048195 4.000000 0.000000 0.000000 0.032130 6.000000 -0.016065 0.016065 0.048195 24.000000 -0.032130 0.032130 0.064260 24.000000 0.048195 -0.048195 -0.016065 24.000000 0.032130 -0.032130 0.000000 12.000000 0.000000 0.000000 0.064260 6.000000 -0.016065 0.016065 0.080324 24.000000 0.064260 -0.064260 0.000000 12.000000 0.000000 0.000000 0.096389 3.000000 0.000000 0.032130 0.064260 24.000000 0.080324 -0.048195 -0.016065 24.000000 0.096389 -0.064260 -0.000000 12.000000 ----------------------------------------------------------------------------- | | | 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 !!! | | | | The number of bands has been changed from the values supplied in | | the INCAR file. This is a result of running the parallel version. | | The orbitals not found in the WAVECAR file will be initialized with | | random numbers, which is usually adequate. For correlated | | calculations, however, you should redo the groundstate calculation. | | I found NBANDS = 75. Now, NBANDS = 128. | | | ----------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 16 k-points in BZ NKDIM = 16 number of bands NBANDS= 128 number of dos NEDOS = 301 number of ions NIONS = 10 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 157464 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 28397 dimension x,y,z NGX = 54 NGY = 54 NGZ = 54 dimension x,y,z NGXF= 108 NGYF= 108 NGZF= 108 support grid NGXF= 108 NGYF= 108 NGZF= 108 ions per type = 2 1 1 6 NGX,Y,Z is equivalent to a cutoff of 12.24, 12.24, 12.24 a.u. NGXF,Y,Z is equivalent to a cutoff of 24.47, 24.47, 24.47 a.u. SYSTEM = (Cs2AgInCl6)4 (Fm-3m) ~ META-GGA POSCAR = (Cs2AgInCl6)4 (Fm-3m) ~ META-GGA Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura 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 = T aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 13.38 13.38 13.38*2*pi/ulx,y,z ENINI = 500.0 initial cutoff ENAUG = 449.7 eV augmentation charge cutoff NELM = 1000; 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 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 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= -0.123E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 132.90114.82107.87 35.45 Ionic Valenz ZVAL = 9.00 13.00 11.00 7.00 Atomic Wigner-Seitz radii RWIGS = 2.35 1.44 1.34 0.99 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 84.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 53 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.20E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 27.92 188.39 Fermi-wavevector in a.u.,A,eV,Ry = 1.097026 2.073079 16.374160 1.203467 Thomas-Fermi vector in A = 2.233379 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = T write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only WRT_POTENTIAL= false ! write potential to hdf5 file LELF = T 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 LVACPOTAV = F vacuum potentials using an averaging scheme for the charge density VACPOTFLAT = 0.1000000 required flatness to determine vacuum potential Exchange correlation treatment: METAGGA = MBJ functional components XC_C = 1 coefficients multiplying the functional components 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 Parameters of functionals: MBJ: CMBJ = 1.0000 CMBJA= -0.0120 CMBJB= 1.0230 CMBJE= 0.5000 Accuracy and mixing parameters for tau-dependent meta-GGA functionals: LMAXTAU = 6 LMIXTAU = T Van der Waals corrections IVDW = 0 specifies the selected vdW correction 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 LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009)) perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 86 reciprocal scheme for non local part use partial core corrections no Harris-corrections to forces use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 279.16 direct lattice vectors reciprocal lattice vectors 0.000000000 5.187294120 5.187294120 -0.096389368 0.096389368 0.096389368 5.187294120 0.000000000 5.187294120 0.096389368 -0.096389368 0.096389368 5.187294120 5.187294120 0.000000000 0.096389368 0.096389368 -0.096389368 length of vectors 7.335941697 7.335941697 7.335941697 0.166951282 0.166951282 0.166951282 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.005 -0.01606489 0.01606489 0.01606489 0.037 -0.03212979 0.03212979 0.03212979 0.037 -0.04819468 0.04819468 0.04819468 0.019 0.00000000 0.00000000 0.03212979 0.028 -0.01606489 0.01606489 0.04819468 0.111 -0.03212979 0.03212979 0.06425958 0.111 0.04819468 -0.04819468 -0.01606489 0.111 0.03212979 -0.03212979 0.00000000 0.056 0.00000000 0.00000000 0.06425958 0.028 -0.01606489 0.01606489 0.08032447 0.111 0.06425958 -0.06425958 0.00000000 0.056 0.00000000 0.00000000 0.09638937 0.014 0.00000000 0.03212979 0.06425958 0.111 0.08032447 -0.04819468 -0.01606489 0.111 0.09638937 -0.06425958 -0.00000000 0.056 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.005 0.16666667 0.00000000 0.00000000 0.037 0.33333333 0.00000000 0.00000000 0.037 0.50000000 0.00000000 0.00000000 0.019 0.16666667 0.16666667 0.00000000 0.028 0.33333333 0.16666667 0.00000000 0.111 0.50000000 0.16666667 0.00000000 0.111 -0.33333333 0.16666667 0.00000000 0.111 -0.16666667 0.16666667 0.00000000 0.056 0.33333333 0.33333333 0.00000000 0.028 0.50000000 0.33333333 0.00000000 0.111 -0.33333333 0.33333333 0.00000000 0.056 0.50000000 0.50000000 0.00000000 0.014 0.50000000 0.33333333 0.16666667 0.111 -0.33333333 0.33333333 0.16666667 0.111 -0.33333333 0.50000000 0.16666667 0.056 position of ions in fractional coordinates (direct lattice) 0.25000000 0.25000000 0.25000000 0.75000000 0.75000000 0.75000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.75611540 0.24388460 0.24388460 0.24388460 0.75611540 0.75611540 0.24388460 0.24388460 0.75611540 0.75611540 0.75611540 0.24388460 0.24388460 0.75611540 0.24388460 0.75611540 0.24388460 0.75611540 position of ions in cartesian coordinates (Angst): 2.59364706 2.59364706 2.59364706 7.78094118 7.78094118 7.78094118 0.00000000 0.00000000 0.00000000 5.18729412 5.18729412 5.18729412 2.53020230 5.18729412 5.18729412 7.84438594 5.18729412 5.18729412 5.18729412 5.18729412 2.53020230 5.18729412 5.18729412 7.84438594 5.18729412 2.53020230 5.18729412 5.18729412 7.84438594 5.18729412 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7119 k-point 2 : 0.1667 0.0000 0.0000 plane waves: 7117 k-point 3 : 0.3333 0.0000 0.0000 plane waves: 7150 k-point 4 : 0.5000 0.0000 0.0000 plane waves: 7120 k-point 5 : 0.1667 0.1667 0.0000 plane waves: 7075 k-point 6 : 0.3333 0.1667 0.0000 plane waves: 7097 k-point 7 : 0.5000 0.1667 0.0000 plane waves: 7070 k-point 8 : -0.3333 0.1667 0.0000 plane waves: 7078 k-point 9 : -0.1667 0.1667 0.0000 plane waves: 7105 k-point 10 : 0.3333 0.3333 0.0000 plane waves: 7111 k-point 11 : 0.5000 0.3333 0.0000 plane waves: 7076 k-point 12 : -0.3333 0.3333 0.0000 plane waves: 7054 k-point 13 : 0.5000 0.5000 0.0000 plane waves: 7078 k-point 14 : 0.5000 0.3333 0.1667 plane waves: 7086 k-point 15 : -0.3333 0.3333 0.1667 plane waves: 7082 k-point 16 : -0.3333 0.5000 0.1667 plane waves: 7084 maximum and minimum number of plane-waves per node : 7150 7054 maximum number of plane-waves: 7150 maximum index in each direction: IXMAX= 13 IYMAX= 13 IZMAX= 13 IXMIN= -13 IYMIN= -13 IZMIN= -13 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 NGX is ok and might be reduce to 54 NGY is ok and might be reduce to 54 NGZ is ok and might be reduce to 54 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 136324. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 67207. kBytes fftplans : 1429. kBytes grid : 14964. kBytes one-center: 311. kBytes wavefun : 22413. kBytes INWAV: cpu time 0.0001: real time 0.0005 Broyden mixing: mesh for mixing (old mesh) NGX = 27 NGY = 27 NGZ = 27 (NGX =108 NGY =108 NGZ =108) gives a total of 19683 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 84.0000000 magnetization 10.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 913 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.271 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 FEWALD: cpu time 0.0016: real time 0.0016 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.0774: real time 0.0776 CMBJ = 1.0000 SETDIJ: cpu time 0.2867: real time 0.2875 TRIAL : cpu time 4.9201: real time 4.9427 CORREC: cpu time 0.0004: real time 0.0004 LOOP: cpu time 5.2952: real time 5.3190 eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.7088432E+06 (-0.2554991E+06) number of electron 84.0000000 magnetization 10.0000000 augmentation part 84.0000000 magnetization 10.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 219.18714683 Ewald energy TEWEN = -4621.40614663 -Hartree energ DENC = -1632.30087847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 69238.13307973 PAW double counting = 5102.76076097 -3485.51647609 entropy T*S EENTRO = -0.00396658 eigenvalues EBANDS = -779847.87671616 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -708843.23369030 eV energy without entropy = -708843.22972372 energy(sigma->0) = -708843.23170701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- TRIAL : cpu time 6.9768: real time 7.0076 CORREC: cpu time 0.0005: real time 0.0005 LOOP: cpu time 6.9781: real time 7.0089 eigenvalue-minimisations : 13312 total energy-change (2. order) :-0.2028960E+03 (-0.2054076E+04) number of electron 84.0000000 magnetization 10.0000000 augmentation part 84.0000000 magnetization 10.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 219.18714683 Ewald energy TEWEN = -4621.40614663 -Hartree energ DENC = -1632.30087847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 69238.13307973 PAW double counting = 5102.76076097 -3485.51647609 entropy T*S EENTRO = -0.00315669 eigenvalues EBANDS = -780050.77350185 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -709046.12966610 eV energy without entropy = -709046.12650941 energy(sigma->0) = -709046.12808776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- TRIAL : cpu time 7.5427: real time 7.5760 CORREC: cpu time 0.0005: real time 0.0005 LOOP: cpu time 7.5433: real time 7.5767 eigenvalue-minimisations : 14272 total energy-change (2. order) :-0.1246606E+03 (-0.9533264E+02) number of electron 84.0000000 magnetization 10.0000000 augmentation part 84.0000000 magnetization 10.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 219.18714683 Ewald energy TEWEN = -4621.40614663 -Hartree energ DENC = -1632.30087847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 69238.13307973 PAW double counting = 5102.76076097 -3485.51647609 entropy T*S EENTRO = -0.01526696 eigenvalues EBANDS = -780175.42195469 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -709170.79022920 eV energy without entropy = -709170.77496225 energy(sigma->0) = -709170.78259573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- TRIAL : cpu time 8.7837: real time 8.8222 CORREC: cpu time 0.0004: real time 0.0004 LOOP: cpu time 8.7843: real time 8.8229 eigenvalue-minimisations : 16192 total energy-change (2. order) :-0.7304552E+01 (-0.3865404E+02) number of electron 84.0000000 magnetization 10.0000000 augmentation part 84.0000000 magnetization 10.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 219.18714683 Ewald energy TEWEN = -4621.40614663 -Hartree energ DENC = -1632.30087847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 69238.13307973 PAW double counting = 5102.76076097 -3485.51647609 entropy T*S EENTRO = -0.01374728 eigenvalues EBANDS = -780182.72802641 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -709178.09478124 eV energy without entropy = -709178.08103396 energy(sigma->0) = -709178.08790760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- TRIAL : cpu time 8.7538: real time 8.7921 CORREC: cpu time 0.0005: real time 0.0005 CHARGE: cpu time 0.9004: real time 0.9057 LOOP: cpu time 9.6556: real time 9.7005 eigenvalue-minimisations : 16256 total energy-change (2. order) :-0.2139025E+05 (-0.1749936E+05) number of electron 84.0000213 magnetization 26.9140120 augmentation part -10.3870181 magnetization -9.0862730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 219.18714683 Ewald energy TEWEN = -4621.40614663 -Hartree energ DENC = -1632.30087847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 69238.13307973 PAW double counting = 5102.76076097 -3485.51647609 entropy T*S EENTRO = -0.01094788 eigenvalues EBANDS = -801572.98417133 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -730568.34812677 eV energy without entropy = -730568.33717888 energy(sigma->0) = -730568.34265283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.0352: real time 0.0353 CMBJ = 1.2244 SETDIJ: cpu time 0.2852: real time 0.2858