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 2022.12.29 14:48:32 running on 64 total cores distrk: each k-point on 64 cores, 1 groups distr: one band on NCORE= 64 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif (VASP) NPAR = 1 PREC = Normal ENCUT = 500 IBRION = -1 NSW = 0 ISIF = 0 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NWRITE = 1 NELM = 1000 METAGGA = MBJ LASPH = .TRUE. LMIXTAU = .TRUE. ALGO = Damped TIME = 0.4 ISPIN = 2 INIWAV = 1 ISTART = 0 NBANDS = 150 ICHARG = 1 LOPTICS = .TRUE. CSHIFT = 0.1 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.01 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 2.35 1.44 1.34 0.99 NEDOS = 3000 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 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) ~ Cs2InAgCl6_mp-1 positions in direct lattice No initial velocities read in METAGGA = MBJ LMAXTAU = 6 LMIXTAU = T CMBJ = 1.0000 CMBJA = -0.0120 CMBJB = 1.0230 CMBJE = 0.5000 exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.250 0.250 0.250- 5 3.71 8 3.71 10 3.71 6 3.71 8 3.71 9 3.71 6 3.71 7 3.71 10 3.71 5 3.71 7 3.71 9 3.71 3 4.54 3 4.54 3 4.54 3 4.54 2 0.750 0.750 0.750- 6 3.71 8 3.71 10 3.71 5 3.71 8 3.71 9 3.71 5 3.71 7 3.71 10 3.71 6 3.71 7 3.71 9 3.71 3 4.54 3 4.54 3 4.54 3 4.54 3 0.000 0.000 0.000- 5 2.55 6 2.55 7 2.55 8 2.55 9 2.55 10 2.55 2 4.54 2 4.54 2 4.54 1 4.54 1 4.54 1 4.54 2 4.54 1 4.54 4 0.500 0.500 0.500- 5 2.70 6 2.70 7 2.70 8 2.70 9 2.70 10 2.70 5 0.757 0.243 0.243- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71 6 0.243 0.757 0.757- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71 7 0.243 0.243 0.757- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71 8 0.757 0.757 0.243- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71 9 0.243 0.757 0.243- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71 10 0.757 0.243 0.757- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71 LATTYP: Found a face centered cubic cell. ALAT = 10.4941994200 Lattice vectors: A1 = ( 0.0000000000, 5.2470997100, 5.2470997100) A2 = ( 5.2470997100, 0.0000000000, 5.2470997100) A3 = ( 5.2470997100, 5.2470997100, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a face centered cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry O_h . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a face centered cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry O_h . 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 : 288.9269 direct lattice vectors reciprocal lattice vectors 0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737 5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737 5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737 length of vectors 7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398 position of ions in fractional coordinates (direct lattice) 0.250000000 0.250000000 0.250000000 0.750000000 0.750000000 0.750000000 0.000000000 0.000000000 0.000000000 0.500000000 0.500000000 0.500000000 0.757471780 0.242528220 0.242528220 0.242528220 0.757471780 0.757471780 0.242528220 0.242528220 0.757471780 0.757471780 0.757471780 0.242528220 0.242528220 0.757471780 0.242528220 0.757471780 0.242528220 0.757471780 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 5 5 5 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) -0.019058147 0.019058147 0.019058147 0.200000000 0.000000000 0.000000000 0.019058147 -0.019058147 0.019058147 0.000000000 0.200000000 0.000000000 0.019058147 0.019058147 -0.019058147 0.000000000 0.000000000 0.200000000 Length of vectors 0.033009680 0.033009680 0.033009680 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 10 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.200000 0.000000 0.000000 8.000000 0.400000 0.000000 0.000000 8.000000 0.200000 0.200000 0.000000 6.000000 0.400000 0.200000 0.000000 24.000000 -0.400000 0.200000 0.000000 24.000000 -0.200000 0.200000 0.000000 12.000000 0.400000 0.400000 0.000000 6.000000 -0.400000 0.400000 0.000000 12.000000 -0.400000 0.400000 0.200000 24.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -0.019058 0.019058 0.019058 8.000000 -0.038116 0.038116 0.038116 8.000000 0.000000 0.000000 0.038116 6.000000 -0.019058 0.019058 0.057174 24.000000 0.057174 -0.057174 -0.019058 24.000000 0.038116 -0.038116 0.000000 12.000000 0.000000 0.000000 0.076233 6.000000 0.076233 -0.076233 0.000000 12.000000 0.095291 -0.057174 -0.019058 24.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 10 k-points in BZ NKDIM = 10 number of bands NBANDS= 150 number of dos NEDOS = 3000 number of ions NIONS = 10 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 74088 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 13018 dimension x,y,z NGX = 42 NGY = 42 NGZ = 42 dimension x,y,z NGXF= 84 NGYF= 84 NGZF= 84 support grid NGXF= 84 NGYF= 84 NGZF= 84 ions per type = 2 1 1 6 NGX,Y,Z is equivalent to a cutoff of 9.41, 9.41, 9.41 a.u. NGXF,Y,Z is equivalent to a cutoff of 18.82, 18.82, 18.82 a.u. SYSTEM = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1 POSCAR = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 1 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. 13.53 13.53 13.53*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 = 0.1E-03 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 = 0 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= -0.126E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 132.90114.82107.87 35.45 Ionic Valenz ZVAL = 9.00 13.00 11.00 7.00 Atomic Wigner-Seitz radii RWIGS = 2.35 1.44 1.34 0.99 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 84.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.01 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 = 0.17E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 28.89 194.98 Fermi-wavevector in a.u.,A,eV,Ry = 1.084523 2.049451 16.003027 1.176189 Thomas-Fermi vector in A = 2.220615 Write flags LWAVE = 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 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 108 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 = 0.01 -------------------------------------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 288.93 direct lattice vectors reciprocal lattice vectors 0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737 5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737 5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737 length of vectors 7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.008 -0.01905815 0.01905815 0.01905815 0.064 -0.03811629 0.03811629 0.03811629 0.064 0.00000000 0.00000000 0.03811629 0.048 -0.01905815 0.01905815 0.05717444 0.192 0.05717444 -0.05717444 -0.01905815 0.192 0.03811629 -0.03811629 0.00000000 0.096 0.00000000 0.00000000 0.07623259 0.048 0.07623259 -0.07623259 0.00000000 0.096 0.09529074 -0.05717444 -0.01905815 0.192 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.008 0.20000000 0.00000000 0.00000000 0.064 0.40000000 0.00000000 0.00000000 0.064 0.20000000 0.20000000 0.00000000 0.048 0.40000000 0.20000000 0.00000000 0.192 -0.40000000 0.20000000 0.00000000 0.192 -0.20000000 0.20000000 0.00000000 0.096 0.40000000 0.40000000 0.00000000 0.048 -0.40000000 0.40000000 0.00000000 0.096 -0.40000000 0.40000000 0.20000000 0.192 position of ions in fractional coordinates (direct lattice) 0.25000000 0.25000000 0.25000000 0.75000000 0.75000000 0.75000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.75747178 0.24252822 0.24252822 0.24252822 0.75747178 0.75747178 0.24252822 0.24252822 0.75747178 0.75747178 0.75747178 0.24252822 0.24252822 0.75747178 0.24252822 0.75747178 0.24252822 0.75747178 position of ions in cartesian coordinates (Angst): 2.62354985 2.62354985 2.62354985 7.87064956 7.87064956 7.87064956 0.00000000 0.00000000 0.00000000 5.24709971 5.24709971 5.24709971 2.54513951 5.24709971 5.24709971 7.94905991 5.24709971 5.24709971 5.24709971 5.24709971 2.54513951 5.24709971 5.24709971 7.94905991 5.24709971 2.54513951 5.24709971 5.24709971 7.94905991 5.24709971 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7391 k-point 2 : 0.2000 0.0000 0.0000 plane waves: 7348 k-point 3 : 0.4000 0.0000 0.0000 plane waves: 7339 k-point 4 : 0.2000 0.2000 0.0000 plane waves: 7355 k-point 5 : 0.4000 0.2000 0.0000 plane waves: 7322 k-point 6 : -0.4000 0.2000 0.0000 plane waves: 7340 k-point 7 : -0.2000 0.2000 0.0000 plane waves: 7333 k-point 8 : 0.4000 0.4000 0.0000 plane waves: 7291 k-point 9 : -0.4000 0.4000 0.0000 plane waves: 7336 k-point 10 : -0.4000 0.4000 0.2000 plane waves: 7327 maximum and minimum number of plane-waves per node : 122 106 maximum number of plane-waves: 7391 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 WARNING: aliasing errors must be expected set NGX to 54 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 54 to avoid them parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 51792. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 663. kBytes fftplans : 510. kBytes grid : 1868. kBytes one-center: 31. kBytes wavefun : 18720. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 27 NGY = 27 NGZ = 27 (NGX = 84 NGY = 84 NGZ = 84) gives a total of 19683 points initial charge density was supplied: number of electron 83.9999999 magnetization 0.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 597 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.268 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 --------------------------------------- Iteration 1( 1) --------------------------------------- CMBJ = 1.0000 -------------------------------------------- eigenvalue-minimisations : 6502 total energy-change (2. order) : 0.3448480E+04 (-0.1706066E+07) number of electron 83.9999999 magnetization 0.0000000 augmentation part 83.9999999 magnetization 0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.07002652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -89.24281556 PAW double counting = 10824.37132980 -9102.37505576 entropy T*S EENTRO = -0.00014326 eigenvalues EBANDS = 1702.94462237 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 3448.47972186 eV energy without entropy = 3448.47986512 energy(sigma->0) = 3448.47979349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11360 total energy-change (2. order) :-0.5793124E+03 (-0.6962434E+05) number of electron 83.9999999 magnetization 0.0000000 augmentation part 83.9999999 magnetization 0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.07002652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -89.24281556 PAW double counting = 10824.37132980 -9102.37505576 entropy T*S EENTRO = -0.00054955 eigenvalues EBANDS = 1123.63265569 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 2869.16734890 eV energy without entropy = 2869.16789844 energy(sigma->0) = 2869.16762367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.8123017E+02 (-0.7505306E+02) number of electron 83.9999999 magnetization 0.0000000 augmentation part 83.9999999 magnetization 0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.07002652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -89.24281556 PAW double counting = 10824.37132980 -9102.37505576 entropy T*S EENTRO = -0.00089779 eigenvalues EBANDS = 1042.40283304 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 2787.93717801 eV energy without entropy = 2787.93807580 energy(sigma->0) = 2787.93762690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11488 total energy-change (2. order) :-0.1199468E+02 (-0.1164474E+02) number of electron 83.9999999 magnetization 0.0000000 augmentation part 83.9999999 magnetization 0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.07002652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -89.24281556 PAW double counting = 10824.37132980 -9102.37505576 entropy T*S EENTRO = -0.00034768 eigenvalues EBANDS = 1030.40760454 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 2775.94249962 eV energy without entropy = 2775.94284730 energy(sigma->0) = 2775.94267346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11408 total energy-change (2. order) :-0.1101038E+01 (-0.1089825E+01) number of electron 358.9656306 magnetization 274.9676246 augmentation part 9.7930639 magnetization 0.0011145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.07002652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -89.24281556 PAW double counting = 10824.37132980 -9102.37505576 entropy T*S EENTRO = -0.00040497 eigenvalues EBANDS = 1029.30662399 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 2774.84146177 eV energy without entropy = 2774.84186674 energy(sigma->0) = 2774.84166426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1058580E+05 (-0.4736045E+04) number of electron 1774.6308243 magnetization 1716.3343910 augmentation part 4.8059692 magnetization -3.2845626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1778.40057019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 12549.62865643 PAW double counting = 89185.26332706 -87400.28547908 entropy T*S EENTRO = -0.00020501 eigenvalues EBANDS = -1027.41649319 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 13360.64084686 eV energy without entropy = 13360.64105187 energy(sigma->0) = 13360.64094937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- CMBJ = 1.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.6470532E+04 (-0.1924698E+08) number of electron 262869.0978531 magnetization 262807.5226422 augmentation part 0.0215897 magnetization -3.2633485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -43363.10036591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 58271.00435668 PAW double counting = 42048.63029288 -40319.29814582 entropy T*S EENTRO = -0.00067064 eigenvalues EBANDS = 1362.08471036 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 19831.17245398 eV energy without entropy = 19831.17312462 energy(sigma->0) = 19831.17278930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- CMBJ = 1.6985 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5706025E+09 (-0.2680302E+17) number of electron *************** magnetization *************** augmentation part 2.7134151 magnetization 0.9906206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = ****************** -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108438276.00638862 PAW double counting = 144794.18434284 -143167.18604737 entropy T*S EENTRO = -0.00053867 eigenvalues EBANDS = 5133556.40336495 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = ****************** eV energy without entropy =****************** energy(sigma->0) =****************** -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- CMBJ = 2.0000