vasp.6.4.3 19Mar24 (build May 12 2024 01:18:22) complex MD_VERSION_INFO: Compiled 2024-05-11T23:28:39-UTC in mrdevlin:/home/medea/data/ build/svnuser/vasp6.4.3/202405112235/x86_64/src/src/build/std from git 20240511 2235 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.12 20:21:29 running 20 mpi-ranks, on 1 nodes distrk: each k-point on 20 cores, 1 groups distr: one band on NCORE= 1 cores, 20 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = * (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif (VASP) PREC = Accurate ENCUT = 500.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 300 ALGO = Damped TIME = 0.4 ISPIN = 2 INIWAV = 1 ISTART = 0 NBANDS = 75 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 2.35 1.44 1.34 0.99 NPAR = 20 POTCAR: PAW_PBE Cs_sv 08Apr2002 POTCAR: PAW_PBE In_d 06Sep2000 POTCAR: PAW_PBE Ag 02Apr2005 POTCAR: PAW_PBE Cl 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Cs_sv 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE In_d 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE Ag 02Apr2005 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE Cl 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 PAW_PBE Cs_sv 08Apr2002 : energy of atom 1 EATOM= -555.6835 kinetic energy error for atom= 0.0019 (will be added to EATOM!!) PAW_PBE In_d 06Sep2000 : energy of atom 2 EATOM=-1576.8302 kinetic energy error for atom= 0.0036 (will be added to EATOM!!) PAW_PBE Ag 02Apr2005 : energy of atom 3 EATOM=-1037.2675 kinetic energy error for atom= 0.0052 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0030 (will be added to EATOM!!) POSCAR: * (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp positions in direct lattice No initial velocities read in exchange-correlation table for PE RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.250 0.250 0.250- 5 3.67 8 3.67 10 3.67 6 3.67 8 3.67 9 3.67 6 3.67 7 3.67 10 3.67 5 3.67 7 3.67 9 3.67 3 4.50 3 4.50 3 4.50 3 4.50 2 0.750 0.750 0.750- 6 3.67 8 3.67 10 3.67 5 3.67 8 3.67 9 3.67 5 3.67 7 3.67 10 3.67 6 3.67 7 3.67 9 3.67 3 4.50 3 4.50 3 4.50 3 4.50 3 0.000 0.000 0.000- 5 2.53 6 2.53 7 2.53 8 2.53 9 2.53 10 2.53 2 4.50 2 4.50 2 4.50 1 4.50 1 4.50 1 4.50 2 4.50 1 4.50 4 0.500 0.500 0.500- 5 2.66 6 2.66 7 2.66 8 2.66 9 2.66 10 2.66 5 0.756 0.244 0.244- 3 2.53 4 2.66 1 3.67 2 3.67 2 3.67 1 3.67 6 0.244 0.756 0.756- 3 2.53 4 2.66 2 3.67 2 3.67 1 3.67 1 3.67 7 0.244 0.244 0.756- 3 2.53 4 2.66 1 3.67 2 3.67 2 3.67 1 3.67 8 0.756 0.756 0.244- 3 2.53 4 2.66 2 3.67 2 3.67 1 3.67 1 3.67 9 0.244 0.756 0.244- 3 2.53 4 2.66 1 3.67 2 3.67 2 3.67 1 3.67 10 0.756 0.244 0.756- 3 2.53 4 2.66 2 3.67 2 3.67 1 3.67 1 3.67 LATTYP: Found a face centered cubic cell. ALAT = 10.3890257600 Lattice vectors: A1 = ( 0.0000000000, 5.1945128800, 5.1945128800) A2 = ( 5.1945128800, 0.0000000000, 5.1945128800) A3 = ( 5.1945128800, 5.1945128800, 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 : 280.3267 direct lattice vectors reciprocal lattice vectors 0.000000000 5.194512880 5.194512880 -0.096255416 0.096255416 0.096255416 5.194512880 0.000000000 5.194512880 0.096255416 -0.096255416 0.096255416 5.194512880 5.194512880 0.000000000 0.096255416 0.096255416 -0.096255416 length of vectors 7.346150565 7.346150565 7.346150565 0.166719272 0.166719272 0.166719272 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 0.756098260 0.243901740 0.243901740 0.243901740 0.756098260 0.756098260 0.243901740 0.243901740 0.756098260 0.756098260 0.756098260 0.243901740 0.243901740 0.756098260 0.243901740 0.756098260 0.243901740 0.756098260 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) -0.032085139 0.032085139 0.032085139 0.333333333 0.000000000 0.000000000 0.032085139 -0.032085139 0.032085139 0.000000000 0.333333333 0.000000000 0.032085139 0.032085139 -0.032085139 0.000000000 0.000000000 0.333333333 Length of vectors 0.055573091 0.055573091 0.055573091 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 -0.032085 0.032085 0.032085 8.000000 0.000000 0.000000 0.064170 6.000000 0.064170 -0.064170 0.000000 12.000000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The number of bands has been changed from the values supplied in | | the INCAR file. This is a result of running the parallel version. | | The orbitals not found in the WAVECAR file will be initialized with | | random numbers, which is usually adequate. For correlated | | calculations, however, you should redo the groundstate calculation. | | I found NBANDS = 75. Now, NBANDS = 80. | | | ----------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 80 number of dos NEDOS = 301 number of ions NIONS = 10 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 157464 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 28280 dimension x,y,z NGX = 54 NGY = 54 NGZ = 54 dimension x,y,z NGXF= 108 NGYF= 108 NGZF= 108 support grid NGXF= 108 NGYF= 108 NGZF= 108 ions per type = 2 1 1 6 NGX,Y,Z is equivalent to a cutoff of 12.22, 12.22, 12.22 a.u. NGXF,Y,Z is equivalent to a cutoff of 24.44, 24.44, 24.44 a.u. SYSTEM = unknown system POSCAR = * (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 13.39 13.39 13.39*2*pi/ulx,y,z ENINI = 500.0 initial cutoff ENAUG = 449.7 eV augmentation charge cutoff NELM = 300; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.123E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 132.90114.82107.87 35.45 Ionic Valenz ZVAL = 9.00 13.00 11.00 7.00 Atomic Wigner-Seitz radii RWIGS = 2.35 1.44 1.34 0.99 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 84.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 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 = 0.31E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 28.03 189.17 Fermi-wavevector in a.u.,A,eV,Ry = 1.095502 2.070198 16.328681 1.200124 Thomas-Fermi vector in A = 2.231827 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only WRT_POTENTIAL= false ! write potential to hdf5 file 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 LVACPOTAV = F vacuum potentials using an averaging scheme for the charge density VACPOTFLAT = 0.1000000 required flatness to determine vacuum potential Exchange correlation treatment: GGA = PE functional components XC_C = 1 coefficients multiplying the functional components LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Parameters of functionals: PE: No parameter Van der Waals corrections IVDW = 0 specifies the selected vdW correction Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009)) perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 38 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 : 500.00 volume of cell : 280.33 direct lattice vectors reciprocal lattice vectors 0.000000000 5.194512880 5.194512880 -0.096255416 0.096255416 0.096255416 5.194512880 0.000000000 5.194512880 0.096255416 -0.096255416 0.096255416 5.194512880 5.194512880 0.000000000 0.096255416 0.096255416 -0.096255416 length of vectors 7.346150565 7.346150565 7.346150565 0.166719272 0.166719272 0.166719272 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.037 -0.03208514 0.03208514 0.03208514 0.296 0.00000000 0.00000000 0.06417028 0.222 0.06417028 -0.06417028 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 0.75609826 0.24390174 0.24390174 0.24390174 0.75609826 0.75609826 0.24390174 0.24390174 0.75609826 0.75609826 0.75609826 0.24390174 0.24390174 0.75609826 0.24390174 0.75609826 0.24390174 0.75609826 position of ions in cartesian coordinates (Angst): 2.59725644 2.59725644 2.59725644 7.79176932 7.79176932 7.79176932 0.00000000 0.00000000 0.00000000 5.19451288 5.19451288 5.19451288 2.53390146 5.19451288 5.19451288 7.85512430 5.19451288 5.19451288 5.19451288 5.19451288 2.53390146 5.19451288 5.19451288 7.85512430 5.19451288 2.53390146 5.19451288 5.19451288 7.85512430 5.19451288 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7119 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7150 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 7111 k-point 4 : -0.3333 0.3333 0.0000 plane waves: 7110 maximum and minimum number of plane-waves per node : 7150 7110 maximum number of plane-waves: 7150 maximum index in each direction: IXMAX= 13 IYMAX= 13 IZMAX= 13 IXMIN= -13 IYMIN= -13 IZMIN= -13 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults NGX is ok and might be reduce to 54 NGY is ok and might be reduce to 54 NGZ is ok and might be reduce to 54 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 81627. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 17642. kBytes fftplans : 2981. kBytes grid : 19512. kBytes one-center: 311. kBytes wavefun : 11181. kBytes INWAV: cpu time 0.0001: real time 0.0003 Broyden mixing: mesh for mixing (old mesh) NGX = 27 NGY = 27 NGZ = 27 (NGX =108 NGY =108 NGZ =108) gives a total of 19683 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 84.0000000 magnetization 10.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 1663 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.271 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 FEWALD: cpu time 0.0013: real time 0.0013 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.0560: real time 0.0562 SETDIJ: cpu time 0.0050: real time 0.0051 TRIAL : cpu time 0.6527: real time 0.6547 CORREC: cpu time 0.0002: real time 0.0002 LOOP: cpu time 0.7163: real time 0.7185 eigenvalue-minimisations : 1500 total energy-change (2. order) : 0.9721130E+03 (-0.3559913E+04) number of electron 84.0000000 magnetization 10.0000000 augmentation part 84.0000000 magnetization 10.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1635.33008905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 174.23896226 PAW double counting = 5184.56929082 -5115.92830901 entropy T*S EENTRO = -0.01471623 eigenvalues EBANDS = 577.55757515 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 972.11295574 eV energy without entropy = 972.12767198 energy(sigma->0) = 972.11786115 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- TRIAL : cpu time 0.9988: real time 1.0025 CORREC: cpu time 0.0002: real time 0.0002 LOOP: cpu time 0.9995: real time 1.0035 eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.7735992E+03 (-0.6952160E+03) number of electron 84.0000000 magnetization 10.0000000 augmentation part 84.0000000 magnetization 10.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1635.33008905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 174.23896226 PAW double counting = 5184.56929082 -5115.92830901 entropy T*S EENTRO = 0.00399862 eigenvalues EBANDS = -196.06033818 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 198.51375727 eV energy without entropy = 198.50975865 energy(sigma->0) = 198.51242440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- TRIAL : cpu time 0.9078: real time 0.9111 CORREC: cpu time 0.0002: real time 0.0002 LOOP: cpu time 0.9081: real time 0.9114 eigenvalue-minimisations : 2360 total energy-change (2. order) :-0.1866656E+03 (-0.1741766E+03) number of electron 84.0000000 magnetization 10.0000000 augmentation part 84.0000000 magnetization 10.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1635.33008905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 174.23896226 PAW double counting = 5184.56929082 -5115.92830901 entropy T*S EENTRO = -0.00012926 eigenvalues EBANDS = -382.72185867 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 11.84810889 eV energy without entropy = 11.84823815 energy(sigma->0) = 11.84815198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- TRIAL : cpu time 0.9374: real time 0.9409 CORREC: cpu time 0.0002: real time 0.0002 LOOP: cpu time 0.9377: real time 0.9412 eigenvalue-minimisations : 2420 total energy-change (2. order) :-0.3727826E+02 (-0.3633211E+02) number of electron 84.0000000 magnetization 10.0000000 augmentation part 84.0000000 magnetization 10.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1635.33008905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 174.23896226 PAW double counting = 5184.56929082 -5115.92830901 entropy T*S EENTRO = -0.00071206 eigenvalues EBANDS = -419.99953592 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -25.43015115 eV energy without entropy = -25.42943909 energy(sigma->0) = -25.42991380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- TRIAL : cpu time 0.9649: real time 0.9685 CORREC: cpu time 0.0002: real time 0.0002 CHARGE: cpu time 0.0562: real time 0.0564 LOOP: cpu time 1.0215: real time 1.0253 eigenvalue-minimisations : 2540 total energy-change (2. order) :-0.5159322E+01 (-0.5060381E+01) number of electron 84.0000007 magnetization 0.0350751 augmentation part 2.6298335 magnetization -0.0002500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1635.33008905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 174.23896226 PAW double counting = 5184.56929082 -5115.92830901 entropy T*S EENTRO = -0.00084956 eigenvalues EBANDS = -425.15872064 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -30.58947337 eV energy without entropy = -30.58862381 energy(sigma->0) = -30.58919019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.0520: real time 0.0522 SETDIJ: cpu time 0.0050: real time 0.0051 TRIAL : cpu time 0.3142: real time 0.3157 CORREC: cpu time 0.0002: real time 0.0002 CHARGE: cpu time 0.0542: real time 0.0543 LOOP: cpu time 0.4260: real time 0.4278 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1269313E+01 (-0.3161405E+01) number of electron 84.0000008 magnetization -0.0026218 augmentation part 2.9912588 magnetization -0.0029783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1626.41474358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 176.44303829 PAW double counting = 6849.40954495 -6777.44975777 entropy T*S EENTRO = 0.00253669 eigenvalues EBANDS = -438.32763457 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -29.32016044 eV energy without entropy = -29.32269713 energy(sigma->0) = -29.32100600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.0497: real time 0.0498 SETDIJ: cpu time 0.0049: real time 0.0049 TRIAL : cpu time 0.3129: real time 0.3145 CORREC: cpu time 0.0002: real time 0.0002 CHARGE: cpu time 0.0531: real time 0.0533 LOOP: cpu time 0.4210: real time 0.4229 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1709273E+01 (-0.7545726E+00) number of electron 84.0000008 magnetization -0.0005648 augmentation part 2.9635445 magnetization 0.0004602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1645.30645619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 176.43721819 PAW double counting = 6947.09339464 -6876.77448081 entropy T*S EENTRO = 0.00196089 eigenvalues EBANDS = -419.50188735 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.02943304 eV energy without entropy = -31.03139393 energy(sigma->0) = -31.03008667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.0497: real time 0.0498 SETDIJ: cpu time 0.0049: real time 0.0050 TRIAL : cpu time 0.3187: real time 0.3202 CORREC: cpu time 0.0002: real time 0.0002 CHARGE: cpu time 0.0534: real time 0.0536 LOOP: cpu time 0.4271: real time 0.4290 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3894154E+00 (-0.3019170E+00) number of electron 84.0000007 magnetization 0.0001295 augmentation part 2.8546009 magnetization 0.0032905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1639.08525244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.75205661 PAW double counting = 7059.58371128 -6989.54147734 entropy T*S EENTRO = 0.00188373 eigenvalues EBANDS = -425.15008920 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.41884840 eV energy without entropy = -31.42073213 energy(sigma->0) = -31.41947631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.0507: real time 0.0508 SETDIJ: cpu time 0.0050: real time 0.0050 TRIAL : cpu time 0.3101: real time 0.3116 CORREC: cpu time 0.0002: real time 0.0002 CHARGE: cpu time 0.0531: real time 0.0533 LOOP: cpu time 0.4193: real time 0.4211 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1774679E+00 (-0.1473889E+00) number of electron 84.0000007 magnetization 0.0030939 augmentation part 2.8401093 magnetization 0.0046402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1633.57353030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.49986966 PAW double counting = 7063.69817553 -6993.52748738 entropy T*S EENTRO = 0.00226380 eigenvalues EBANDS = -430.71546939 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.59631634 eV energy without entropy = -31.59858014 energy(sigma->0) = -31.59707094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.0498: real time 0.0499 SETDIJ: cpu time 0.0049: real time 0.0049 TRIAL : cpu time 0.3100: real time 0.3116 CORREC: cpu time 0.0002: real time 0.0002 CHARGE: cpu time 0.0534: real time 0.0535 LOOP: cpu time 0.4184: real time 0.4203 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.7718746E-01 (-0.4058275E-01) number of electron 84.0000007 magnetization 0.0120204 augmentation part 2.8497631 magnetization 0.0053778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1636.95495964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.69774198 PAW double counting = 7016.44450386 -6946.44195355 entropy T*S EENTRO = 0.00321499 eigenvalues EBANDS = -427.44134204 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.67350380 eV energy without entropy = -31.67671879 energy(sigma->0) = -31.67457546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.0498: real time 0.0499 SETDIJ: cpu time 0.0048: real time 0.0048 TRIAL : cpu time 0.3214: real time 0.3230 CORREC: cpu time 0.0002: real time 0.0002 CHARGE: cpu time 0.0558: real time 0.0560 LOOP: cpu time 0.4322: real time 0.4341 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2567648E-01 (-0.2422917E-01) number of electron 84.0000007 magnetization 0.0202056 augmentation part 2.8528126 magnetization 0.0059997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1639.16940048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.78578806 PAW double counting = 6990.81871383 -6920.93923555 entropy T*S EENTRO = 0.00385631 eigenvalues EBANDS = -425.21850293 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.69918028 eV energy without entropy = -31.70303658 energy(sigma->0) = -31.70046571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.0507: real time 0.0508 SETDIJ: cpu time 0.0050: real time 0.0050 TRIAL : cpu time 0.3111: real time 0.3126 CORREC: cpu time 0.0002: real time 0.0002 CHARGE: cpu time 0.0533: real time 0.0535 LOOP: cpu time 0.4205: real time 0.4223 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1366788E-01 (-0.5643680E-02) number of electron 84.0000007 magnetization 0.0200458 augmentation part 2.8555689 magnetization 0.0055264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1638.69139153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.73005245 PAW double counting = 6988.80095328 -6918.94759901 entropy T*S EENTRO = 0.00386446 eigenvalues EBANDS = -425.62896145 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.71284816 eV energy without entropy = -31.71671262 energy(sigma->0) = -31.71413631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.0494: real time 0.0495 SETDIJ: cpu time 0.0049: real time 0.0049 TRIAL : cpu time 0.3102: real time 0.3117 CORREC: cpu time 0.0002: real time 0.0002 CHARGE: cpu time 0.0532: real time 0.0534 LOOP: cpu time 0.4181: real time 0.4199 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3397234E-02 (-0.3373713E-02) number of electron 84.0000007 magnetization 0.0158418 augmentation part 2.8564496 magnetization 0.0047370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1638.11420995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.68281682 PAW double counting = 6991.50169442 -6921.67808788 entropy T*S EENTRO = 0.00372392 eigenvalues EBANDS = -426.13256508 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.71624539 eV energy without entropy = -31.71996931 energy(sigma->0) = -31.71748670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.0497: real time 0.0498 SETDIJ: cpu time 0.0048: real time 0.0048 TRIAL : cpu time 0.3099: real time 0.3115 CORREC: cpu time 0.0002: real time 0.0002 CHARGE: cpu time 0.0532: real time 0.0534 LOOP: cpu time 0.4180: real time 0.4199 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2111779E-02 (-0.1101816E-02) number of electron 84.0000007 magnetization 0.0115187 augmentation part 2.8542400 magnetization 0.0039105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1637.98087580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.67468917 PAW double counting = 6993.51825322 -6923.71783760 entropy T*S EENTRO = 0.00362432 eigenvalues EBANDS = -426.23655188 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.71835717 eV energy without entropy = -31.72198149 energy(sigma->0) = -31.71956528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.0497: real time 0.0498 SETDIJ: cpu time 0.0048: real time 0.0048 TRIAL : cpu time 0.3101: real time 0.3116 CORREC: cpu time 0.0002: real time 0.0002 CHARGE: cpu time 0.0533: real time 0.0535 LOOP: cpu time 0.4182: real time 0.4201 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6989622E-03 (-0.5783505E-03) number of electron 84.0000007 magnetization 0.0081581 augmentation part 2.8528771 magnetization 0.0030799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1637.91370164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.67718887 PAW double counting = 6996.46792429 -6926.66377543 entropy T*S EENTRO = 0.00357130 eigenvalues EBANDS = -426.31055835 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.71905613 eV energy without entropy = -31.72262743 energy(sigma->0) = -31.72024657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.0495: real time 0.0497 SETDIJ: cpu time 0.0048: real time 0.0048 TRIAL : cpu time 0.3122: real time 0.3138 CORREC: cpu time 0.0002: real time 0.0002 CHARGE: cpu time 0.0533: real time 0.0535 LOOP: cpu time 0.4203: real time 0.4222 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4087160E-03 (-0.2689514E-03) number of electron 84.0000007 magnetization 0.0057534 augmentation part 2.8538034 magnetization 0.0023250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1637.92703179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.68073037 PAW double counting = 6999.97286239 -6930.15967409 entropy T*S EENTRO = 0.00354520 eigenvalues EBANDS = -426.31016483 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.71946485 eV energy without entropy = -31.72301005 energy(sigma->0) = -31.72064658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.0494: real time 0.0496 SETDIJ: cpu time 0.0048: real time 0.0048 TRIAL : cpu time 0.3217: real time 0.3233 CORREC: cpu time 0.0002: real time 0.0002 CHARGE: cpu time 0.0537: real time 0.0539 LOOP: cpu time 0.4300: real time 0.4319 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1912237E-03 (-0.1191845E-03) number of electron 84.0000007 magnetization 0.0040749 augmentation part 2.8549301 magnetization 0.0017281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1638.04131346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.68544215 PAW double counting = 7002.74245083 -6932.93020290 entropy T*S EENTRO = 0.00353265 eigenvalues EBANDS = -426.19981969 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.71965607 eV energy without entropy = -31.72318872 energy(sigma->0) = -31.72083362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.0507: real time 0.0509 SETDIJ: cpu time 0.0049: real time 0.0049 TRIAL : cpu time 0.3122: real time 0.3137 CORREC: cpu time 0.0002: real time 0.0002 CHARGE: cpu time 0.0534: real time 0.0536 LOOP: cpu time 0.4217: real time 0.4235 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8733243E-04 (-0.5442896E-04) number of electron 84.0000007 magnetization 0.0029077 augmentation part 2.8549935 magnetization 0.0012934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1638.10842274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.68806188 PAW double counting = 7004.58648980 -6934.77743788 entropy T*S EENTRO = 0.00352661 eigenvalues EBANDS = -426.13220891 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.71974341 eV energy without entropy = -31.72327001 energy(sigma->0) = -31.72091894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- POTLOK: cpu time 0.0498: real time 0.0499 SETDIJ: cpu time 0.0049: real time 0.0049 TRIAL : cpu time 0.3117: real time 0.3133 CORREC: cpu time 0.0002: real time 0.0002 CHARGE: cpu time 0.0546: real time 0.0548 LOOP: cpu time 0.4214: real time 0.4233 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4042181E-04 (-0.2593683E-04) number of electron 84.0000007 magnetization 0.0020920 augmentation part 2.8546489 magnetization 0.0009904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1638.07301199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.68740838 PAW double counting = 7005.89607635 -6936.08519743 entropy T*S EENTRO = 0.00352363 eigenvalues EBANDS = -426.16882755 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.71978383 eV energy without entropy = -31.72330746 energy(sigma->0) = -31.72095837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- POTLOK: cpu time 0.0508: real time 0.0509 SETDIJ: cpu time 0.0048: real time 0.0048 TRIAL : cpu time 0.3102: real time 0.3118 CORREC: cpu time 0.0002: real time 0.0002 CHARGE: cpu time 0.0557: real time 0.0559 LOOP: cpu time 0.4219: real time 0.4238 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1859255E-04 (-0.1190835E-04) number of electron 84.0000007 magnetization 0.0015170 augmentation part 2.8546427 magnetization 0.0007633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1638.02264316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.68626702 PAW double counting = 7006.87803998 -6937.06353506 entropy T*S EENTRO = 0.00352212 eigenvalues EBANDS = -426.22169664 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.71980242 eV energy without entropy = -31.72332454 energy(sigma->0) = -31.72097646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- POTLOK: cpu time 0.0510: real time 0.0512 SETDIJ: cpu time 0.0048: real time 0.0048 TRIAL : cpu time 0.3125: real time 0.3140 CORREC: cpu time 0.0002: real time 0.0002 EDDIAG: cpu time 0.0975: real time 0.0984 CHARGE: cpu time 0.0533: real time 0.0535 LOOP: cpu time 0.5197: real time 0.5224 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.9743495E-05 (-0.6877648E-05) number of electron 84.0000007 magnetization 0.0011078 augmentation part 2.8548344 magnetization 0.0005846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1638.02238811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.68660156 PAW double counting = 7007.55923410 -6937.74379915 entropy T*S EENTRO = 0.00352134 eigenvalues EBANDS = -426.22322450 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.71981216 eV energy without entropy = -31.72333350 energy(sigma->0) = -31.72098594 -------------------------------------------------------------------------------------------------------- average scaling for gradient 1.5546 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 -47.7626 2 -47.7626 3 -98.8144 4 -75.1016 5 -92.7082 6 -92.7082 7 -92.7082 8 -92.7082 9 -92.7082 10 -92.7082 E-fermi : 1.9042 XC(G=0): -8.6487 alpha+bet : -9.0124 val. band max: 1.7381790213 @ k = 0.0000 0.0000 0.0000 cond. band min: 2.6493925052 @ k = 0.0000 0.0000 0.0000 fundamental gap: 0.9112134840 Fermi energy: 1.9042091947 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -18.0484 1.00000 2 -18.0261 1.00000 3 -12.9478 1.00000 4 -12.9478 1.00000 5 -12.8150 1.00000 6 -12.2729 1.00000 7 -12.2729 1.00000 8 -12.2729 1.00000 9 -12.0083 1.00000 10 -12.0083 1.00000 11 -12.0083 1.00000 12 -11.1919 1.00000 13 -11.1919 1.00000 14 -5.1014 1.00000 15 -5.1014 1.00000 16 -5.1014 1.00000 17 -4.9536 1.00000 18 -4.9536 1.00000 19 -4.9536 1.00000 20 -4.4874 1.00000 21 -2.0022 1.00000 22 -2.0022 1.00000 23 -2.0022 1.00000 24 -1.6209 1.00000 25 -1.6209 1.00000 26 -1.1322 1.00000 27 -1.1322 1.00000 28 -1.1322 1.00000 29 -0.0065 1.00000 30 -0.0065 1.00000 31 -0.0065 1.00000 32 0.1958 1.00000 33 0.1958 1.00000 34 0.1958 1.00000 35 0.3041 1.00000 36 0.3041 1.00000 37 0.3041 1.00000 38 0.6268 1.00000 39 0.6268 1.00000 40 0.6268 1.00000 41 1.7372 0.99932 42 1.7372 0.99929 43 2.6499 -0.00000 44 6.8468 0.00000 45 6.8468 0.00000 46 6.8468 0.00000 47 6.9026 0.00000 48 7.1520 0.00000 49 7.1520 0.00000 50 8.3760 0.00000 51 8.3760 0.00000 52 8.3760 0.00000 53 8.5763 0.00000 54 9.2684 0.00000 55 9.4945 0.00000 56 9.4945 0.00000 57 9.4945 0.00000 58 10.2912 0.00000 59 10.2912 0.00000 60 12.1200 0.00000 61 12.1200 0.00000 62 12.1222 0.00000 63 12.4149 0.00000 64 12.4150 0.00000 65 12.4158 0.00000 66 12.7001 0.00000 67 12.7003 0.00000 68 12.7219 0.00000 69 13.0591 0.00000 70 13.2169 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-.444E-15 -.562E+02 -.520E-17 -.867E-17 0.755E+00 -.302E-06 -.554E+02 -.463E-06 -.613E-15 0.562E+02 -.446E-14 -.867E-18 -.755E+00 0.173E-17 0.302E-06 0.554E+02 0.463E-06 -.163E-14 -.562E+02 0.398E-14 0.260E-17 0.755E+00 0.520E-17 ----------------------------------------------------------------------------------------------- 0.514E-11 0.371E-11 0.221E-12 -.525E-14 0.711E-14 -.479E-15 -.694E-17 0.000E+00 0.694E-17 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.59726 2.59726 2.59726 0.000000 -0.000000 -0.000000 7.79177 7.79177 7.79177 0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 5.19451 5.19451 5.19451 0.000000 0.000000 0.000000 2.53390 5.19451 5.19451 -0.025228 0.000000 0.000000 7.85512 5.19451 5.19451 0.025228 0.000000 0.000000 5.19451 5.19451 2.53390 0.000000 0.000000 -0.025228 5.19451 5.19451 7.85512 0.000000 0.000000 0.025228 5.19451 2.53390 5.19451 0.000000 -0.025228 0.000000 5.19451 7.85512 5.19451 0.000000 0.025228 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -31.7198121635 eV energy without entropy= -31.7233335031 energy(sigma->0) = -31.72098594 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0550: real time 0.0552 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 12.0729: real time 12.1234 4ORBIT: cpu time 0.0000: real time 0.0000 volume of typ 1: 38.8 % volume of typ 2: 4.5 % volume of typ 3: 3.6 % volume of typ 4: 8.7 % total charge # of ion s p d tot ------------------------------------------ 1 1.994 5.856 0.235 8.085 2 1.994 5.856 0.235 8.085 3 0.628 0.539 9.924 11.091 4 0.162 0.130 9.086 9.378 5 1.325 2.844 0.009 4.177 6 1.325 2.844 0.009 4.177 7 1.325 2.814 0.008 4.147 8 1.325 2.814 0.008 4.147 9 1.325 2.844 0.009 4.177 10 1.325 2.844 0.009 4.177 -------------------------------------------------- tot 12.73 29.38 19.53 61.64 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 0.001 0.001 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 -------------------------------------------------- tot -0.00 0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 81627. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 17642. kBytes fftplans : 2981. kBytes grid : 19512. kBytes one-center: 311. kBytes wavefun : 11181. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 12.826 User time (sec): 12.704 System time (sec): 0.122 Elapsed time (sec): 13.268 Maximum memory used (kb): 221944. Average memory used (kb): N/A Minor page faults: 58173 Major page faults: 17 Voluntary context switches: 1074