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 2023.01.01 22:09:16 running on 60 total cores distrk: each k-point on 60 cores, 1 groups distr: one band on NCORE= 6 cores, 10 groups -------------------------------------------------------------------------------------------------------- INCAR: NPAR = 10 SYSTEM = No title PREC = Normal ENCUT = 262.472 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 LHFCALC = .TRUE. PRECFOCK = Normal ALGO = Damped TIME = 0.4 LMAXFOCK = 4 NKREDX = 1 NKREDY = 1 NKREDZ = 1 ISPIN = 2 INIWAV = 1 ISTART = 1 ICHARG = 0 LWAVE = .TRUE. LCHARG = .TRUE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 2.35 1.44 1.34 0.99 NPAR = 60 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. | | | ----------------------------------------------------------------------------- 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= 0.0137 (will be added to EATOM!!) PAW_PBE In_d 06Sep2000 : energy of atom 2 EATOM=-1576.8302 kinetic energy error for atom= 0.0468 (will be added to EATOM!!) PAW_PBE Ag 02Apr2005 : energy of atom 3 EATOM=-1037.2675 kinetic energy error for atom= 0.0573 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0483 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.250 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: 3 3 3 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) -0.031763579 0.031763579 0.031763579 0.333333333 0.000000000 0.000000000 0.031763579 -0.031763579 0.031763579 0.000000000 0.333333333 0.000000000 0.031763579 0.031763579 -0.031763579 0.000000000 0.000000000 0.333333333 Length of vectors 0.055016133 0.055016133 0.055016133 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 0.333333 0.000000 0.000000 8.000000 0.333333 0.333333 0.000000 6.000000 -0.333333 0.333333 0.000000 12.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -0.031764 0.031764 0.031764 8.000000 0.000000 0.000000 0.063527 6.000000 0.063527 -0.063527 0.000000 12.000000 Subroutine IBZKPT_HF returns following result: ============================================== Found 27 k-points in 1st BZ the following 27 k-points will be used (e.g. in the exchange kernel) Following reciprocal coordinates: # in IRBZ 0.000000 0.000000 0.000000 0.03703704 1 t-inv F 0.333333 0.000000 0.000000 0.03703704 2 t-inv F 0.333333 0.333333 0.000000 0.03703704 3 t-inv F -0.333333 0.333333 0.000000 0.03703704 4 t-inv F -0.333333 0.000000 0.000000 0.03703704 2 t-inv F 0.000000 0.333333 0.000000 0.03703704 2 t-inv F 0.000000 -0.333333 0.000000 0.03703704 2 t-inv F 0.000000 0.000000 0.333333 0.03703704 2 t-inv F 0.000000 0.000000 -0.333333 0.03703704 2 t-inv F 0.333333 0.333333 0.333333 0.03703704 2 t-inv F -0.333333 -0.333333 -0.333333 0.03703704 2 t-inv F -0.333333 -0.333333 0.000000 0.03703704 3 t-inv F 0.000000 0.333333 0.333333 0.03703704 3 t-inv F 0.000000 -0.333333 -0.333333 0.03703704 3 t-inv F 0.333333 0.000000 0.333333 0.03703704 3 t-inv F -0.333333 0.000000 -0.333333 0.03703704 3 t-inv F 0.333333 -0.333333 0.000000 0.03703704 4 t-inv F 0.000000 -0.333333 0.333333 0.03703704 4 t-inv F 0.000000 0.333333 -0.333333 0.03703704 4 t-inv F 0.333333 0.000000 -0.333333 0.03703704 4 t-inv F -0.333333 0.000000 0.333333 0.03703704 4 t-inv F 0.333333 0.333333 0.666667 0.03703704 4 t-inv F -0.333333 -0.333333 -0.666667 0.03703704 4 t-inv F -0.333333 -0.666667 -0.333333 0.03703704 4 t-inv F 0.333333 0.666667 0.333333 0.03703704 4 t-inv F -0.666667 -0.333333 -0.333333 0.03703704 4 t-inv F 0.666667 0.333333 0.333333 0.03703704 4 t-inv F -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 27 number of bands NBANDS= 60 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 = 27000 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4871 dimension x,y,z NGX = 30 NGY = 30 NGZ = 30 dimension x,y,z NGXF= 60 NGYF= 60 NGZF= 60 support grid NGXF= 60 NGYF= 60 NGZF= 60 ions per type = 2 1 1 6 NGX,Y,Z is equivalent to a cutoff of 6.72, 6.72, 6.72 a.u. NGXF,Y,Z is equivalent to a cutoff of 13.44, 13.44, 13.44 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 1 job : 0-new 1-cont 2-samecut ICHARG = 0 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 262.5 eV 19.29 Ry 4.39 a.u. 9.80 9.80 9.80*2*pi/ulx,y,z ENINI = 262.5 initial cutoff ENAUG = 449.7 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= 0 # 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 = 3 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 = 0.05 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 = 0.42E-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 = T 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 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 EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP LHFCALC = T Hartree Fock is set to LSYMGRAD= F symmetrize gradient (conserves proper symmetry) PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility) LRHFCALC= F long range Hartree Fock LRSCOR = F long range correlation only (use DFT for short range part) LTHOMAS = F Thomas Fermi screening in HF LMODELHF= F short range full HF, long range fraction AEXX FOCKCORR= 1 mode to apply convergence corrections LFOCKACE= T use Adeptively-Compressed-Exchange operator ENCUT4O = -1.0 cutoff for four orbital integrals eV LMAXFOCK= 4 L truncation for augmentation on plane wave grid LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration LFOCKAEDFT= F apply the AE augmentation even for DFT NKREDX = 1 reduce k-point grid by NKREDY = 1 reduce k-point grid by NKREDZ = 1 reduce k-point grid by SHIFTRED= F shift reduced grid of Gamma HFKIDENT= F idential grid for each k-point ODDONLY = F use only odd q-grid points EVENONLY= F use only even q-grid points HFALPHA = -1.0000 decay constant for conv. correction MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion AEXX = 0.2500 exact exchange contribution HFSCREEN= 0.0000 screening length (either q_TF or 0.3 A-1) HFSCREENC= 0.0000 screening length for correlation (either q_TF or 0.3 A-1) HFRCUT = 0.0000 spherical cutoff for potential kernel ALDAX = 0.7500 LDA exchange part AGGAX = 0.7500 GGA exchange part ALDAC = 1.0000 LDA correlation AGGAC = 1.0000 GGA correlation ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel NBANDSGWLOW= 1 first orbital included in HF term NBLOCK_FOCK= 64 blocking factor in FOCK_ACC 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 18 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 : 262.47 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 old parameters found on file WAVECAR: energy-cutoff : 262.47 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 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.037 -0.03176358 0.03176358 0.03176358 0.296 0.00000000 0.00000000 0.06352716 0.222 0.06352716 -0.06352716 0.00000000 0.444 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.037 0.33333333 0.00000000 0.00000000 0.296 0.33333333 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.444 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: 2741 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 2788 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 2798 k-point 4 : -0.3333 0.3333 0.0000 plane waves: 2774 maximum and minimum number of plane-waves per node : 478 443 maximum number of plane-waves: 2798 maximum index in each direction: IXMAX= 10 IYMAX= 9 IZMAX= 9 IXMIN= -10 IYMIN= -10 IZMIN= -9 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 42 to avoid them WARNING: aliasing errors must be expected set NGY to 40 to avoid them WARNING: aliasing errors must be expected set NGZ to 40 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) Radii for the augmentation spheres in the non-local exchange for species 1 augmentation radius 1.414 (default was 1.131) energy cutoff for augmentation 1049.9 for species 2 augmentation radius 1.347 (default was 1.077) energy cutoff for augmentation 1049.9 for species 3 augmentation radius 1.406 (default was 1.125) energy cutoff for augmentation 1049.9 for species 4 augmentation radius 1.176 (default was 0.941) energy cutoff for augmentation 1049.9 real space projection operators: total allocation : 1107.61 KBytes max/ min on nodes : 191.55 181.31 Maximum index for augmentation-charges in exchange 194 SETUP_FOCK is finished total amount of memory used by VASP MPI-rank0 34218. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 1232. kBytes fftplans : 426. kBytes grid : 720. kBytes one-center: 62. kBytes HF : 129. kBytes nonlr-proj: 428. kBytes wavefun : 1221. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 19 NGY = 19 NGZ = 19 (NGX = 60 NGY = 60 NGZ = 60) gives a total of 6859 points charge density for first step will be calculated from the start-wavefunctions -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 271 (set IRDMAX) -------------------------------------------------------------------------------------------------------- initial charge from wavefunction --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4111528E+02 (-0.2147455E+00) number of electron 84.0000199 magnetization 0.0000000 augmentation part 3.0084743 magnetization 0.0001428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1665.93946707 -exchange EXHF = 212.73367850 -V(xc)+E(xc) XCENC = 134.42363742 PAW double counting = 7276.29725745 -7214.22570845 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -601.96143842 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.11528298 eV energy without entropy = -41.11528298 energy(sigma->0) = -41.11528298 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1445236E+00 (-0.1164223E+00) number of electron 84.0000199 magnetization 0.0000000 augmentation part 3.0509842 magnetization 0.0001448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.03635706 -exchange EXHF = 212.93068797 -V(xc)+E(xc) XCENC = 134.64625312 PAW double counting = 7553.31416746 -7490.81927712 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -597.85203853 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.25980659 eV energy without entropy = -41.25980659 energy(sigma->0) = -41.25980659 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8028254E-01 (-0.4745803E-01) number of electron 84.0000199 magnetization 0.0000000 augmentation part 3.0685109 magnetization 0.0001603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1669.44217887 -exchange EXHF = 213.01196450 -V(xc)+E(xc) XCENC = 134.71903094 PAW double counting = 7937.00227730 -7873.93214581 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -600.25579478 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.34008913 eV energy without entropy = -41.34008913 energy(sigma->0) = -41.34008913 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3354097E-01 (-0.1944093E-01) number of electron 84.0000199 magnetization 0.0000000 augmentation part 3.0863677 magnetization 0.0001827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1669.62496436 -exchange EXHF = 213.11715697 -V(xc)+E(xc) XCENC = 134.83224771 PAW double counting = 8234.91902589 -8171.57113140 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -600.60272250 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.37363010 eV energy without entropy = -41.37363010 energy(sigma->0) = -41.37363010 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1409046E-01 (-0.9355629E-02) number of electron 84.0000198 magnetization 0.0000000 augmentation part 3.0938133 magnetization 0.0001710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1670.92796897 -exchange EXHF = 213.20660777 -V(xc)+E(xc) XCENC = 134.93305149 PAW double counting = 8407.72721818 -8344.28989988 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -599.59348673 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.38772056 eV energy without entropy = -41.38772056 energy(sigma->0) = -41.38772056 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.7019730E-02 (-0.4074446E-02) number of electron 84.0000198 magnetization 0.0000000 augmentation part 3.0974559 magnetization 0.0001289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.28106513 -exchange EXHF = 213.24670163 -V(xc)+E(xc) XCENC = 134.96771212 PAW double counting = 8489.04959043 -8425.56235438 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -599.37208255 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.39474029 eV energy without entropy = -41.39474029 energy(sigma->0) = -41.39474029 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3176043E-02 (-0.2055844E-02) number of electron 84.0000198 magnetization 0.0000000 augmentation part 3.1001121 magnetization 0.0000816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.43219335 -exchange EXHF = 213.27144332 -V(xc)+E(xc) XCENC = 134.97860002 PAW double counting = 8519.90326838 -8456.39163863 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -599.28415367 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.39791634 eV energy without entropy = -41.39791634 energy(sigma->0) = -41.39791634 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1585049E-02 (-0.9128157E-03) number of electron 84.0000198 magnetization 0.0000000 augmentation part 3.1012470 magnetization 0.0000657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.63185485 -exchange EXHF = 213.29373473 -V(xc)+E(xc) XCENC = 134.98612379 PAW double counting = 8531.58212431 -8468.05491582 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -599.13147113 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.39950138 eV energy without entropy = -41.39950138 energy(sigma->0) = -41.39950138 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.7256367E-03 (-0.4276148E-03) number of electron 84.0000198 magnetization 0.0000000 augmentation part 3.1030075 magnetization 0.0000647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.66727674 -exchange EXHF = 213.30780106 -V(xc)+E(xc) XCENC = 134.98645521 PAW double counting = 8540.74789658 -8477.19873425 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -599.13312646 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.40022702 eV energy without entropy = -41.40022702 energy(sigma->0) = -41.40022702 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3358707E-03 (-0.1950219E-03) number of electron 84.0000198 magnetization 0.0000000 augmentation part 3.1044706 magnetization 0.0000540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.73471288 -exchange EXHF = 213.31714019 -V(xc)+E(xc) XCENC = 134.98665925 PAW double counting = 8549.64912057 -8486.08332590 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -599.09220171 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.40056289 eV energy without entropy = -41.40056289 energy(sigma->0) = -41.40056289 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1545627E-03 (-0.8840031E-04) number of electron 84.0000198 magnetization 0.0000000 augmentation part 3.1048582 magnetization 0.0000391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.80880926 -exchange EXHF = 213.32366436 -V(xc)+E(xc) XCENC = 134.98808271 PAW double counting = 8556.84591107 -8493.27047526 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -599.03584865 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.40071745 eV energy without entropy = -41.40071745 energy(sigma->0) = -41.40071745 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6942351E-04 (-0.3947535E-04) number of electron 84.0000198 magnetization 0.0000000 augmentation part 3.1054476 magnetization 0.0000310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.80224587 -exchange EXHF = 213.32680746 -V(xc)+E(xc) XCENC = 134.98794496 PAW double counting = 8562.01949284 -8498.43602557 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -599.05351830 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.40078688 eV energy without entropy = -41.40078688 energy(sigma->0) = -41.40078688 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3174570E-04 (-0.1808737E-04) number of electron 84.0000198 magnetization 0.0000000 augmentation part 3.1059208 magnetization 0.0000246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.82421975 -exchange EXHF = 213.32929339 -V(xc)+E(xc) XCENC = 134.98858128 PAW double counting = 8564.58372766 -8500.99597136 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -599.03898742 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.40081862 eV energy without entropy = -41.40081862 energy(sigma->0) = -41.40081862 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1464703E-04 (-0.8446464E-05) number of electron 84.0000198 magnetization 0.0000000 augmentation part 3.1060538 magnetization 0.0000179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.84423482 -exchange EXHF = 213.33087531 -V(xc)+E(xc) XCENC = 134.98920418 PAW double counting = 8565.32620789 -8501.73619049 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -599.02345293 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.40083327 eV energy without entropy = -41.40083327 energy(sigma->0) = -41.40083327 exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6709780E-05 (-0.3902040E-05) number of electron 84.0000198 magnetization 0.0000000 augmentation part 3.1061951 magnetization 0.0000134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1671.84121576 -exchange EXHF = 213.33218791 -V(xc)+E(xc) XCENC = 134.98933047 PAW double counting = 8565.31319651 -8501.72123726 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -599.02925849 atomic energy EATOM = 6169.49445290 --------------------------------------------------- free energy TOTEN = -41.40083998 eV energy without entropy = -41.40083998 energy(sigma->0) = -41.40083998 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- average scaling for gradient 1.0867 average (electrostatic) potential at core the test charge radii are 1.1312 1.0774 1.1249 0.9406 (the norm of the test charge is 1.0000) 1 -44.4404 2 -44.4404 3 -92.6252 4 -68.4598 5 -88.6718 6 -88.6718 7 -88.6718 8 -88.6718 9 -88.6718 10 -88.6718 E-fermi : 0.4217 XC(G=0): -6.7067 alpha+bet : -8.7441 Fermi energy: 0.4216567241 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -20.8631 1.00000 2 -20.8408 1.00000 3 -15.8535 1.00000 4 -15.8535 1.00000 5 -15.5837 1.00000 6 -15.0335 1.00000 7 -15.0335 1.00000 8 -15.0335 1.00000 9 -14.9482 1.00000 10 -14.9482 1.00000 11 -14.9482 1.00000 12 -14.0013 1.00000 13 -14.0013 1.00000 14 -6.9164 1.00000 15 -6.9164 1.00000 16 -6.9162 1.00000 17 -6.7679 1.00000 18 -6.7679 1.00000 19 -6.7677 1.00000 20 -6.1700 1.00000 21 -3.6223 1.00000 22 -3.6223 1.00000 23 -3.6222 1.00000 24 -3.4221 1.00000 25 -3.4221 1.00000 26 -2.9268 1.00000 27 -2.9267 1.00000 28 -2.9267 1.00000 29 -1.6418 1.00000 30 -1.6418 1.00000 31 -1.6415 1.00000 32 -1.6301 1.00000 33 -1.6300 1.00000 34 -1.6300 1.00000 35 -1.2850 1.00000 36 -1.2845 1.00000 37 -1.2845 1.00000 38 -0.9825 1.00000 39 -0.9825 1.00000 40 -0.9822 1.00000 41 0.0939 1.00000 42 0.0939 1.00000 43 3.1086 0.00000 44 7.2961 0.00000 45 7.3451 0.00000 46 7.3452 0.00000 47 7.3452 0.00000 48 7.6318 0.00000 49 7.6318 0.00000 50 8.9192 0.00000 51 8.9192 0.00000 52 8.9193 0.00000 53 9.0564 0.00000 54 10.0591 0.00000 55 10.1500 0.00000 56 10.1501 0.00000 57 10.2587 0.00000 58 10.9213 0.00000 59 11.2136 0.00000 60 12.8881 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -20.8563 1.00000 2 -20.8453 1.00000 3 -15.8640 1.00000 4 -15.8640 1.00000 5 -15.5075 1.00000 6 -15.1511 1.00000 7 -15.0065 1.00000 8 -15.0065 1.00000 9 -14.9481 1.00000 10 -14.9481 1.00000 11 -14.9480 1.00000 12 -14.0251 1.00000 13 -14.0251 1.00000 14 -6.8379 1.00000 15 -6.8377 1.00000 16 -6.7597 1.00000 17 -6.7595 1.00000 18 -6.7381 1.00000 19 -6.6652 1.00000 20 -5.8019 1.00000 21 -4.1347 1.00000 22 -4.0404 1.00000 23 -4.0403 1.00000 24 -2.9751 1.00000 25 -2.8773 1.00000 26 -2.8773 1.00000 27 -2.5804 1.00000 28 -2.5804 1.00000 29 -2.2409 1.00000 30 -2.0553 1.00000 31 -2.0551 1.00000 32 -1.5279 1.00000 33 -1.5031 1.00000 34 -1.4646 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24 -3.4258 1.00000 25 -3.1668 1.00000 26 -2.8116 1.00000 27 -2.8116 1.00000 28 -2.5502 1.00000 29 -2.1026 1.00000 30 -2.0278 1.00000 31 -2.0276 1.00000 32 -1.7859 1.00000 33 -1.7650 1.00000 34 -1.5934 1.00000 35 -1.5931 1.00000 36 -1.4759 1.00000 37 -1.4757 1.00000 38 -1.2678 1.00000 39 -1.1234 1.00000 40 -1.1233 1.00000 41 -0.9980 1.00000 42 0.0912 1.00000 43 4.7930 0.00000 44 7.9221 0.00000 45 8.2726 0.00000 46 8.2727 0.00000 47 8.2787 0.00000 48 8.5320 0.00000 49 8.8050 0.00000 50 9.2493 0.00000 51 9.2973 0.00000 52 9.8702 0.00000 53 9.8814 0.00000 54 9.9722 0.00000 55 10.0653 0.00000 56 10.3971 0.00000 57 10.4561 0.00000 58 10.6336 0.00000 59 11.4572 0.00000 60 11.8937 0.00000 k-point 4 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -20.8499 1.00000 2 -20.8499 1.00000 3 -15.8955 1.00000 4 -15.8632 1.00000 5 -15.4551 1.00000 6 -15.1170 1.00000 7 -15.0400 1.00000 8 -15.0116 1.00000 9 -14.9481 1.00000 10 -14.9480 1.00000 11 -14.9480 1.00000 12 -14.0842 1.00000 13 -14.0235 1.00000 14 -6.7664 1.00000 15 -6.7486 1.00000 16 -6.7231 1.00000 17 -6.7086 1.00000 18 -6.6750 1.00000 19 -6.6652 1.00000 20 -5.7040 1.00000 21 -4.1223 1.00000 22 -4.0368 1.00000 23 -3.4792 1.00000 24 -3.0723 1.00000 25 -3.0209 1.00000 26 -2.8957 1.00000 27 -2.8212 1.00000 28 -2.5075 1.00000 29 -2.2304 1.00000 30 -2.2130 1.00000 31 -2.0995 1.00000 32 -1.8863 1.00000 33 -1.8475 1.00000 34 -1.6296 1.00000 35 -1.5444 1.00000 36 -1.5386 1.00000 37 -1.4415 1.00000 38 -1.1979 1.00000 39 -1.1509 1.00000 40 -1.1221 1.00000 41 -0.8563 1.00000 42 -0.3581 1.00000 43 5.4299 0.00000 44 6.9163 0.00000 45 8.7640 0.00000 46 8.9530 0.00000 47 9.1522 0.00000 48 9.2658 0.00000 49 9.3700 0.00000 50 9.5249 0.00000 51 9.6308 0.00000 52 9.7099 0.00000 53 9.9433 0.00000 54 10.0384 0.00000 55 10.1177 0.00000 56 10.2042 0.00000 57 10.2960 0.00000 58 10.8326 0.00000 59 11.0971 0.00000 60 11.3161 0.00000 Fermi energy: 0.4216567241 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -20.8631 1.00000 2 -20.8408 1.00000 3 -15.8535 1.00000 4 -15.8535 1.00000 5 -15.5837 1.00000 6 -15.0334 1.00000 7 -15.0334 1.00000 8 -15.0334 1.00000 9 -14.9482 1.00000 10 -14.9482 1.00000 11 -14.9482 1.00000 12 -14.0013 1.00000 13 -14.0013 1.00000 14 -6.9164 1.00000 15 -6.9164 1.00000 16 -6.9162 1.00000 17 -6.7679 1.00000 18 -6.7679 1.00000 19 -6.7677 1.00000 20 -6.1700 1.00000 21 -3.6223 1.00000 22 -3.6223 1.00000 23 -3.6222 1.00000 24 -3.4221 1.00000 25 -3.4221 1.00000 26 -2.9268 1.00000 27 -2.9267 1.00000 28 -2.9267 1.00000 29 -1.6418 1.00000 30 -1.6418 1.00000 31 -1.6415 1.00000 32 -1.6301 1.00000 33 -1.6300 1.00000 34 -1.6300 1.00000 35 -1.2850 1.00000 36 -1.2845 1.00000 37 -1.2845 1.00000 38 -0.9825 1.00000 39 -0.9824 1.00000 40 -0.9822 1.00000 41 0.0939 1.00000 42 0.0939 1.00000 43 3.1085 0.00000 44 7.2961 0.00000 45 7.3450 0.00000 46 7.3452 0.00000 47 7.3452 0.00000 48 7.6318 0.00000 49 7.6318 0.00000 50 8.9192 0.00000 51 8.9192 0.00000 52 8.9192 0.00000 53 9.0564 0.00000 54 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coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 211.77747 211.77747 211.77747 Ewald -1521.24114 -1521.24114 -1521.24114 0.00000 -0.00000 -0.00000 Hartree 557.28150 557.28150 557.28151 -0.00076 -0.00116 -0.00057 E(xc) -264.88948 -264.88948 -264.88948 -0.00021 -0.00018 -0.00023 Local -716.28144 -716.28146 -716.28150 0.02359 0.02684 0.02204 n-local 661.61021 661.61030 658.75851 1.32371 -0.56915 0.57111 augment 91.48491 91.48490 91.48491 -0.00127 -0.00121 -0.00129 Kinetic 1184.97309 1184.97323 1176.30155 4.45042 -1.84086 1.86159 Fock -202.05960 -202.05951 -202.00739 0.11148 -0.04536 0.04781 ------------------------------------------------------------------------------------- Total -1.1680668 -1.1680668 -1.1680668 0.0000000 0.0000000 0.0000000 in kB -6.4772449 -6.4772449 -6.4772449 0.0000000 0.0000000 0.0000000 external PRESSURE = -6.4772449 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors 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-------------------------------------------------------------------------------------------------------- writing wavefunctions volume of typ 1: 37.6 % volume of typ 2: 4.3 % volume of typ 3: 3.5 % volume of typ 4: 8.4 % total charge # of ion s p d tot ------------------------------------------ 1 1.982 5.843 0.196 8.022 2 1.982 5.843 0.196 8.022 3 0.561 0.515 9.940 11.017 4 0.126 0.107 9.157 9.390 5 1.318 2.854 0.007 4.179 6 1.318 2.854 0.007 4.179 7 1.319 2.833 0.007 4.158 8 1.319 2.833 0.007 4.158 9 1.318 2.854 0.007 4.179 10 1.318 2.854 0.007 4.179 -------------------------------------------------- tot 12.56 29.39 19.53 61.48 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 -0.000 -0.000 2 -0.000 -0.000 -0.000 -0.000 3 -0.000 -0.000 0.000 -0.000 4 -0.000 -0.000 0.000 0.000 5 0.000 0.000 -0.000 0.000 6 0.000 0.000 -0.000 0.000 7 0.000 0.000 -0.000 0.000 8 0.000 0.000 -0.000 0.000 9 0.000 0.000 -0.000 0.000 10 0.000 0.000 -0.000 0.000 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Average memory used (kb): N/A Minor page faults: 30072 Major page faults: 40 Voluntary context switches: 158470