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 2022.12.31 16:13:32 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 = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif (VASP) LORBIT = 10 PREC = Normal ENCUT = 262.472 IBRION = -1 NSW = 0 ISIF = 0 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NWRITE = 1 NELM = 60 ALGO = Damped TIME = 0.4 NKREDX = 1 NKREDY = 1 NKREDZ = 1 ISPIN = 2 INIWAV = 1 ISTART = 1 ICHARG = 1 LWAVE = .TRUE. LCHARG = .FALSE. ADDGRID = .FALSE. 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: (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1 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: Explicit k-points Read explicit list of k-points. Found 43 k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 0.037037 0.333333 0.000000 0.000000 0.296296 0.333333 0.333333 0.000000 0.222222 -0.333333 0.333333 0.000000 0.444444 0.500000 0.250000 0.750000 0.000000 0.500000 0.281250 0.718750 0.000000 0.500000 0.312500 0.687500 0.000000 0.500000 0.343750 0.656250 0.000000 0.500000 0.375000 0.625000 0.000000 0.500000 0.406250 0.593750 0.000000 0.500000 0.437500 0.562500 0.000000 0.500000 0.468750 0.531250 0.000000 0.500000 0.500000 0.500000 0.000000 0.450000 0.450000 0.450000 0.000000 0.400000 0.400000 0.400000 0.000000 0.350000 0.350000 0.350000 0.000000 0.300000 0.300000 0.300000 0.000000 0.250000 0.250000 0.250000 0.000000 0.200000 0.200000 0.200000 0.000000 0.150000 0.150000 0.150000 0.000000 0.100000 0.100000 0.100000 0.000000 0.050000 0.050000 0.050000 0.000000 0.000000 0.000000 0.000000 0.000000 0.045455 0.000000 0.045455 0.000000 0.090909 0.000000 0.090909 0.000000 0.136364 0.000000 0.136364 0.000000 0.181818 0.000000 0.181818 0.000000 0.227273 0.000000 0.227273 0.000000 0.272727 0.000000 0.272727 0.000000 0.318182 0.000000 0.318182 0.000000 0.363636 0.000000 0.363636 0.000000 0.409091 0.000000 0.409091 0.000000 0.454545 0.000000 0.454545 0.000000 0.500000 0.000000 0.500000 0.000000 0.500000 0.050000 0.550000 0.000000 0.500000 0.100000 0.600000 0.000000 0.500000 0.150000 0.650000 0.000000 0.500000 0.200000 0.700000 0.000000 0.500000 0.250000 0.750000 0.000000 0.468750 0.281250 0.750000 0.000000 0.437500 0.312500 0.750000 0.000000 0.406250 0.343750 0.750000 0.000000 0.375000 0.375000 0.750000 0.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 0.037037 -0.031764 0.031764 0.031764 0.296296 0.000000 0.000000 0.063527 0.222222 0.063527 -0.063527 0.000000 0.444444 0.047645 0.095291 0.000000 0.000000 0.047645 0.089335 0.005956 0.000000 0.047645 0.083379 0.011911 0.000000 0.047645 0.077424 0.017867 0.000000 0.047645 0.071468 0.023823 0.000000 0.047645 0.065512 0.029778 0.000000 0.047645 0.059557 0.035734 0.000000 0.047645 0.053601 0.041690 0.000000 0.047645 0.047645 0.047645 0.000000 0.042881 0.042881 0.042881 0.000000 0.038116 0.038116 0.038116 0.000000 0.033352 0.033352 0.033352 0.000000 0.028587 0.028587 0.028587 0.000000 0.023823 0.023823 0.023823 0.000000 0.019058 0.019058 0.019058 0.000000 0.014294 0.014294 0.014294 0.000000 0.009529 0.009529 0.009529 0.000000 0.004765 0.004765 0.004765 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.008663 0.000000 0.000000 0.000000 0.017326 0.000000 0.000000 0.000000 0.025988 0.000000 0.000000 0.000000 0.034651 0.000000 0.000000 0.000000 0.043314 0.000000 0.000000 0.000000 0.051977 0.000000 0.000000 0.000000 0.060640 0.000000 0.000000 0.000000 0.069302 0.000000 0.000000 0.000000 0.077965 0.000000 0.000000 0.000000 0.086628 0.000000 0.000000 0.000000 0.095291 0.000000 0.000000 0.009529 0.095291 -0.000000 0.000000 0.019058 0.095291 0.000000 0.000000 0.028587 0.095291 -0.000000 0.000000 0.038116 0.095291 0.000000 0.000000 0.047645 0.095291 0.000000 0.000000 0.053601 0.089335 0.000000 0.000000 0.059557 0.083379 0.000000 0.000000 0.065512 0.077424 0.000000 0.000000 0.071468 0.071468 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 43 k-points in BZ NKDIM = 43 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 = (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 = 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 = 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 = 1; SIGMA = 0.20 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 = 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 = 10 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 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) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- 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 k-points in units of 2pi/SCALE and weight: Explicit k-points 0.00000000 0.00000000 0.00000000 0.037 -0.03176358 0.03176358 0.03176358 0.296 0.00000000 0.00000000 0.06352715 0.222 0.06352715 -0.06352715 0.00000000 0.444 0.04764537 0.09529074 0.00000000 0.000 0.04764537 0.08933507 0.00595567 0.000 0.04764537 0.08337940 0.01191134 0.000 0.04764537 0.07742372 0.01786701 0.000 0.04764537 0.07146805 0.02382268 0.000 0.04764537 0.06551238 0.02977836 0.000 0.04764537 0.05955671 0.03573403 0.000 0.04764537 0.05360104 0.04168970 0.000 0.04764537 0.04764537 0.04764537 0.000 0.04288083 0.04288083 0.04288083 0.000 0.03811629 0.03811629 0.03811629 0.000 0.03335176 0.03335176 0.03335176 0.000 0.02858722 0.02858722 0.02858722 0.000 0.02382268 0.02382268 0.02382268 0.000 0.01905815 0.01905815 0.01905815 0.000 0.01429361 0.01429361 0.01429361 0.000 0.00952907 0.00952907 0.00952907 0.000 0.00476454 0.00476454 0.00476454 0.000 0.00000000 0.00000000 0.00000000 0.000 0.00000000 0.00866279 0.00000000 0.000 0.00000000 0.01732559 0.00000000 0.000 0.00000000 0.02598838 0.00000000 0.000 0.00000000 0.03465118 0.00000000 0.000 0.00000000 0.04331397 0.00000000 0.000 0.00000000 0.05197677 0.00000000 0.000 0.00000000 0.06063956 0.00000000 0.000 0.00000000 0.06930236 0.00000000 0.000 0.00000000 0.07796515 0.00000000 0.000 0.00000000 0.08662795 0.00000000 0.000 0.00000000 0.09529074 0.00000000 0.000 0.00952907 0.09529074 -0.00000000 0.000 0.01905815 0.09529074 0.00000000 0.000 0.02858722 0.09529074 -0.00000000 0.000 0.03811629 0.09529074 0.00000000 0.000 0.04764537 0.09529074 0.00000000 0.000 0.05360104 0.08933507 0.00000000 0.000 0.05955671 0.08337940 0.00000000 0.000 0.06551238 0.07742372 0.00000000 0.000 0.07146805 0.07146805 0.00000000 0.000 k-points in reciprocal lattice and weights: Explicit k-points 0.00000000 0.00000000 0.00000000 0.037 0.33333330 0.00000000 0.00000000 0.296 0.33333330 0.33333330 0.00000000 0.222 -0.33333330 0.33333330 0.00000000 0.444 0.50000000 0.25000000 0.75000000 0.000 0.50000000 0.28125000 0.71875000 0.000 0.50000000 0.31250000 0.68750000 0.000 0.50000000 0.34375000 0.65625000 0.000 0.50000000 0.37500000 0.62500000 0.000 0.50000000 0.40625000 0.59375000 0.000 0.50000000 0.43750000 0.56250000 0.000 0.50000000 0.46875000 0.53125000 0.000 0.50000000 0.50000000 0.50000000 0.000 0.45000000 0.45000000 0.45000000 0.000 0.40000000 0.40000000 0.40000000 0.000 0.35000000 0.35000000 0.35000000 0.000 0.30000000 0.30000000 0.30000000 0.000 0.25000000 0.25000000 0.25000000 0.000 0.20000000 0.20000000 0.20000000 0.000 0.15000000 0.15000000 0.15000000 0.000 0.10000000 0.10000000 0.10000000 0.000 0.05000000 0.05000000 0.05000000 0.000 0.00000000 0.00000000 0.00000000 0.000 0.04545450 0.00000000 0.04545450 0.000 0.09090910 0.00000000 0.09090910 0.000 0.13636360 0.00000000 0.13636360 0.000 0.18181820 0.00000000 0.18181820 0.000 0.22727270 0.00000000 0.22727270 0.000 0.27272730 0.00000000 0.27272730 0.000 0.31818180 0.00000000 0.31818180 0.000 0.36363640 0.00000000 0.36363640 0.000 0.40909090 0.00000000 0.40909090 0.000 0.45454550 0.00000000 0.45454550 0.000 0.50000000 0.00000000 0.50000000 0.000 0.50000000 0.05000000 0.55000000 0.000 0.50000000 0.10000000 0.60000000 0.000 0.50000000 0.15000000 0.65000000 0.000 0.50000000 0.20000000 0.70000000 0.000 0.50000000 0.25000000 0.75000000 0.000 0.46875000 0.28125000 0.75000000 0.000 0.43750000 0.31250000 0.75000000 0.000 0.40625000 0.34375000 0.75000000 0.000 0.37500000 0.37500000 0.75000000 0.000 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 k-point 5 : 0.5000 0.2500 0.7500 plane waves: 2780 k-point 6 : 0.5000 0.2812 0.7188 plane waves: 2780 k-point 7 : 0.5000 0.3125 0.6875 plane waves: 2788 k-point 8 : 0.5000 0.3438 0.6562 plane waves: 2778 k-point 9 : 0.5000 0.3750 0.6250 plane waves: 2784 k-point 10 : 0.5000 0.4062 0.5938 plane waves: 2794 k-point 11 : 0.5000 0.4375 0.5625 plane waves: 2796 k-point 12 : 0.5000 0.4688 0.5312 plane waves: 2798 k-point 13 : 0.5000 0.5000 0.5000 plane waves: 2788 k-point 14 : 0.4500 0.4500 0.4500 plane waves: 2800 k-point 15 : 0.4000 0.4000 0.4000 plane waves: 2803 k-point 16 : 0.3500 0.3500 0.3500 plane waves: 2803 k-point 17 : 0.3000 0.3000 0.3000 plane waves: 2800 k-point 18 : 0.2500 0.2500 0.2500 plane waves: 2782 k-point 19 : 0.2000 0.2000 0.2000 plane waves: 2788 k-point 20 : 0.1500 0.1500 0.1500 plane waves: 2770 k-point 21 : 0.1000 0.1000 0.1000 plane waves: 2761 k-point 22 : 0.0500 0.0500 0.0500 plane waves: 2737 k-point 23 : 0.0000 0.0000 0.0000 plane waves: 2741 k-point 24 : 0.0455 0.0000 0.0455 plane waves: 2737 k-point 25 : 0.0909 0.0000 0.0909 plane waves: 2762 k-point 26 : 0.1364 0.0000 0.1364 plane waves: 2766 k-point 27 : 0.1818 0.0000 0.1818 plane waves: 2778 k-point 28 : 0.2273 0.0000 0.2273 plane waves: 2802 k-point 29 : 0.2727 0.0000 0.2727 plane waves: 2810 k-point 30 : 0.3182 0.0000 0.3182 plane waves: 2810 k-point 31 : 0.3636 0.0000 0.3636 plane waves: 2810 k-point 32 : 0.4091 0.0000 0.4091 plane waves: 2790 k-point 33 : 0.4545 0.0000 0.4545 plane waves: 2798 k-point 34 : 0.5000 0.0000 0.5000 plane waves: 2778 k-point 35 : 0.5000 0.0500 0.5500 plane waves: 2794 k-point 36 : 0.5000 0.1000 0.6000 plane waves: 2794 k-point 37 : 0.5000 0.1500 0.6500 plane waves: 2786 k-point 38 : 0.5000 0.2000 0.7000 plane waves: 2782 k-point 39 : 0.5000 0.2500 0.7500 plane waves: 2780 k-point 40 : 0.4688 0.2812 0.7500 plane waves: 2779 k-point 41 : 0.4375 0.3125 0.7500 plane waves: 2796 k-point 42 : 0.4062 0.3438 0.7500 plane waves: 2806 k-point 43 : 0.3750 0.3750 0.7500 plane waves: 2810 maximum and minimum number of plane-waves per node : 489 439 maximum number of plane-waves: 2810 maximum index in each direction: IXMAX= 10 IYMAX= 9 IZMAX= 9 IXMIN= -10 IYMIN= -10 IZMIN= -10 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 42 to avoid them WARNING: aliasing errors must be expected set NGY to 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) total amount of memory used by VASP MPI-rank0 55164. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 11716. kBytes fftplans : 282. kBytes grid : 720. kBytes one-center: 62. kBytes wavefun : 12384. 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 initial charge density was supplied: number of electron 84.0000199 magnetization 0.0000000 charge density for first step will be calculated from the start-wavefunctions -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 271 (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) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14410 total energy-change (2. order) : 0.7495926E+03 (-0.2403664E+04) number of electron 84.0000199 magnetization 0.0000000 augmentation part 84.0000199 magnetization 0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1665.93876408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.25030465 PAW double counting = 7225.08158510 -7154.97419016 entropy T*S EENTRO = -0.01446668 eigenvalues EBANDS = 338.72694047 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 749.59255460 eV energy without entropy = 749.60702128 energy(sigma->0) = 749.59737682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 19050 total energy-change (2. order) :-0.6182658E+03 (-0.5744840E+03) number of electron 84.0000199 magnetization 0.0000000 augmentation part 84.0000199 magnetization 0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1665.93876408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.25030465 PAW double counting = 7225.08158510 -7154.97419016 entropy T*S EENTRO = 0.00412679 eigenvalues EBANDS = -279.55744414 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 131.32676345 eV energy without entropy = 131.32263666 energy(sigma->0) = 131.32538785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17830 total energy-change (2. order) :-0.1356177E+03 (-0.1314223E+03) number of electron 84.0000199 magnetization 0.0000000 augmentation part 84.0000199 magnetization 0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1665.93876408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.25030465 PAW double counting = 7225.08158510 -7154.97419016 entropy T*S EENTRO = 0.00967644 eigenvalues EBANDS = -415.18066955 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = -4.29091231 eV energy without entropy = -4.30058875 energy(sigma->0) = -4.29413779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 19420 total energy-change (2. order) :-0.2518038E+02 (-0.2492120E+02) number of electron 84.0000199 magnetization 0.0000000 augmentation part 84.0000199 magnetization 0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1665.93876408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.25030465 PAW double counting = 7225.08158510 -7154.97419016 entropy T*S EENTRO = 0.00370584 eigenvalues EBANDS = -440.35508040 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = -29.47129375 eV energy without entropy = -29.47499959 energy(sigma->0) = -29.47252903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 19690 total energy-change (2. order) :-0.2087917E+01 (-0.2066743E+01) number of electron 84.0000199 magnetization 0.0011388 augmentation part 2.8894233 magnetization 0.0019546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1665.93876408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.25030465 PAW double counting = 7225.08158510 -7154.97419016 entropy T*S EENTRO = 0.00360304 eigenvalues EBANDS = -442.44289478 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = -31.55921093 eV energy without entropy = -31.56281398 energy(sigma->0) = -31.56041195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.6191553E-02 (-0.2405205E+00) number of electron 84.0000199 magnetization 0.0011657 augmentation part 2.8525454 magnetization 0.0012312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1663.92892642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.02355608 PAW double counting = 7214.73850637 -7144.65926563 entropy T*S EENTRO = 0.00360780 eigenvalues EBANDS = -444.19163812 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = -31.55301938 eV energy without entropy = -31.55662718 energy(sigma->0) = -31.55422198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1698897E+00 (-0.9503590E-01) number of electron 84.0000199 magnetization 0.0010913 augmentation part 2.8523291 magnetization 0.0004837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1664.92212308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.19318626 PAW double counting = 7209.36538411 -7139.23335331 entropy T*S EENTRO = 0.00360817 eigenvalues EBANDS = -443.59075612 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = -31.72290905 eV energy without entropy = -31.72651723 energy(sigma->0) = -31.72411178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5650847E-01 (-0.2201702E-01) number of electron 84.0000199 magnetization 0.0009331 augmentation part 2.8637498 magnetization 0.0000531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1666.38548412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.30324433 PAW double counting = 7209.66522991 -7139.55309309 entropy T*S EENTRO = 0.00360506 eigenvalues EBANDS = -442.27406802 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = -31.77941752 eV energy without entropy = -31.78302259 energy(sigma->0) = -31.78061921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1200215E-01 (-0.7969959E-02) number of electron 84.0000199 magnetization 0.0007481 augmentation part 2.8663775 magnetization -0.0000397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1666.47710775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.28807633 PAW double counting = 7216.30015279 -7146.19428208 entropy T*S EENTRO = 0.00360268 eigenvalues EBANDS = -442.17300932 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = -31.79141968 eV energy without entropy = -31.79502235 energy(sigma->0) = -31.79262057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5073906E-02 (-0.4653376E-02) number of electron 84.0000199 magnetization 0.0005729 augmentation part 2.8640752 magnetization 0.0000270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1665.90252652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.24470681 PAW double counting = 7221.83583842 -7151.71671262 entropy T*S EENTRO = 0.00360178 eigenvalues EBANDS = -442.72254763 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = -31.79649358 eV energy without entropy = -31.80009536 energy(sigma->0) = -31.79769418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3243058E-02 (-0.2108249E-02) number of electron 84.0000199 magnetization 0.0004240 augmentation part 2.8622840 magnetization 0.0000933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1665.73097741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.23630207 PAW double counting = 7223.32372679 -7153.20270278 entropy T*S EENTRO = 0.00360132 eigenvalues EBANDS = -442.89083239 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = -31.79973664 eV energy without entropy = -31.80333796 energy(sigma->0) = -31.80093708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1404710E-02 (-0.7455191E-03) number of electron 84.0000199 magnetization 0.0003066 augmentation part 2.8621606 magnetization 0.0001121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1665.88248533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.24770668 PAW double counting = 7223.20900259 -7153.09494443 entropy T*S EENTRO = 0.00360081 eigenvalues EBANDS = -442.74516748 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = -31.80114135 eV energy without entropy = -31.80474216 energy(sigma->0) = -31.80234162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4906171E-03 (-0.2654722E-03) number of electron 84.0000199 magnetization 0.0002182 augmentation part 2.8626935 magnetization 0.0001009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1666.00083777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.25456045 PAW double counting = 7223.50606339 -7153.39768631 entropy T*S EENTRO = 0.00360040 eigenvalues EBANDS = -442.62847783 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = -31.80163197 eV energy without entropy = -31.80523236 energy(sigma->0) = -31.80283210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1711328E-03 (-0.9828746E-04) number of electron 84.0000199 magnetization 0.0001539 augmentation part 2.8629620 magnetization 0.0000796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1666.00216899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.25363408 PAW double counting = 7224.18953315 -7154.08364721 entropy T*S EENTRO = 0.00360020 eigenvalues EBANDS = -442.62389982 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = -31.80180310 eV energy without entropy = -31.80540330 energy(sigma->0) = -31.80300317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6336361E-04 (-0.4038526E-04) number of electron 84.0000199 magnetization 0.0001078 augmentation part 2.8629113 magnetization 0.0000566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1665.95734140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.25078097 PAW double counting = 7224.78440680 -7154.67870482 entropy T*S EENTRO = 0.00360013 eigenvalues EBANDS = -442.66575350 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = -31.80186646 eV energy without entropy = -31.80546659 energy(sigma->0) = -31.80306651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2737553E-04 (-0.1840331E-04) number of electron 84.0000199 magnetization 0.0000753 augmentation part 2.8628441 magnetization 0.0000372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1665.93122752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.24960414 PAW double counting = 7225.17796597 -7155.07138729 entropy T*S EENTRO = 0.00360008 eigenvalues EBANDS = -442.69159456 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = -31.80189384 eV energy without entropy = -31.80549392 energy(sigma->0) = -31.80309387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1314905E-04 (-0.7298854E-05) number of electron 84.0000199 magnetization 0.0000524 augmentation part 2.8628514 magnetization 0.0000247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1665.93607067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.25003920 PAW double counting = 7225.45619846 -7155.34910008 entropy T*S EENTRO = 0.00360005 eigenvalues EBANDS = -442.68771928 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = -31.80190699 eV energy without entropy = -31.80550704 energy(sigma->0) = -31.80310700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5272747E-05 (-0.2677444E-05) number of electron 84.0000199 magnetization 0.0000365 augmentation part 2.8628625 magnetization 0.0000180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1665.94969774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.25071724 PAW double counting = 7225.68573507 -7155.57885153 entropy T*S EENTRO = 0.00360004 eigenvalues EBANDS = -442.67456065 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = -31.80191226 eV energy without entropy = -31.80551230 energy(sigma->0) = -31.80311227 -------------------------------------------------------------------------------------------------------- average scaling for gradient 1.0023 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 -48.0324 2 -48.0324 3 -99.0118 4 -75.2980 5 -92.9464 6 -92.9464 7 -92.9464 8 -92.9464 9 -92.9464 10 -92.9464 E-fermi : 1.5720 XC(G=0): -8.5077 alpha+bet : -8.7441 Fermi energy: 1.5719685153 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -18.3078 1.00000 2 -18.2893 1.00000 3 -13.1205 1.00000 4 -13.1205 1.00000 5 -12.9651 1.00000 6 -12.4517 1.00000 7 -12.4517 1.00000 8 -12.4517 1.00000 9 -12.2087 1.00000 10 -12.2087 1.00000 11 -12.2087 1.00000 12 -11.4030 1.00000 13 -11.4030 1.00000 14 -5.3253 1.00000 15 -5.3253 1.00000 16 -5.3253 1.00000 17 -5.1942 1.00000 18 -5.1942 1.00000 19 -5.1942 1.00000 20 -4.5911 1.00000 21 -2.1495 1.00000 22 -2.1495 1.00000 23 -2.1494 1.00000 24 -1.7349 1.00000 25 -1.7349 1.00000 26 -1.2814 1.00000 27 -1.2813 1.00000 28 -1.2813 1.00000 29 -0.1873 1.00000 30 -0.1873 1.00000 31 -0.1872 1.00000 32 -0.0416 1.00000 33 -0.0415 1.00000 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